Changeset ffd2d46
- Timestamp:
- 11/19/09 11:29:13 (14 years ago)
- Branches:
- master
- Children:
- cb47b9c
- Parents:
- 8d0e6d6
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
smmp.pyf
r8d0e6d6 rffd2d46 9 9 end interface metropolis_user_interface 10 10 end python module metropolis__user__routines 11 11 12 python module smmp ! in 12 13 interface ! in :smmp 14 block data updtchs ! in :smmp:metropolis.f 15 integer optional,dimension(5) :: ncalls=5*0 16 integer optional,dimension(5) :: nacalls=5*0 17 double precision optional :: up2bmax=4.0d0 18 double precision optional :: up2bmin=0.5d0 19 common /updstats/ ncalls,nacalls 20 common /updtparam/ up2bmax,up2bmin 21 end block data updtchs 13 22 subroutine metropolis(eol1,acz,dummy) ! in :smmp:metropolis.f 14 23 use metropolis__user__routines … … 370 379 end subroutine metropolis 371 380 function energy() ! in :smmp:energy.f 372 real*8:: vdvol373 real*8:: asa374 real*8:: asap375 real*8:: asah376 real*8dimension(2600) :: cgat377 real*8dimension(2600) :: xbaat378 real*8dimension(2600) :: ybaat379 real*8dimension(2600) :: zbaat380 real*8dimension(2600) :: baat381 real*8dimension(2600) :: snbaat382 real*8dimension(2600) :: csbaat383 real*8dimension(2600) :: xtoat384 real*8dimension(2600) :: ytoat385 real*8dimension(2600) :: ztoat386 real*8dimension(2600) :: toat387 real*8dimension(2600) :: sntoat388 real*8dimension(2600) :: cstoat389 real*8dimension(2600) :: blat390 real*8dimension(2602) :: xat391 real*8dimension(2602) :: yat392 real*8dimension(2602) :: zat393 integer *4dimension(100,100) :: ijcont394 integer *4dimension(100) :: ind_alf381 double precision :: vdvol 382 double precision :: asa 383 double precision :: asap 384 double precision :: asah 385 integer dimension(2600) :: cgat 386 double precision dimension(2600) :: xbaat 387 double precision dimension(2600) :: ybaat 388 double precision dimension(2600) :: zbaat 389 double precision dimension(2600) :: baat 390 double precision dimension(2600) :: snbaat 391 double precision dimension(2600) :: csbaat 392 double precision dimension(2600) :: xtoat 393 double precision dimension(2600) :: ytoat 394 double precision dimension(2600) :: ztoat 395 double precision dimension(2600) :: toat 396 double precision dimension(2600) :: sntoat 397 double precision dimension(2600) :: cstoat 398 double precision dimension(2600) :: blat 399 double precision dimension(2602) :: xat 400 double precision dimension(2602) :: yat 401 double precision dimension(2602) :: zat 402 integer dimension(100,100) :: ijcont 403 integer dimension(100) :: ind_alf 395 404 logical dimension(18) :: do_s 396 405 logical dimension(18) :: ac_s 397 406 character dimension(500,4) :: nmrt 398 407 character dimension(1000,3) :: nmvrrt 399 integer *4:: nvr400 real*8dimension(9,18) :: coef_sl401 real*8dimension(9,18) :: rad_vdw402 real*8dimension(100) :: surfres403 integer *4:: ntyhb404 integer *4dimension(100) :: ixtyhb405 integer *4dimension(100) :: nutyhb406 integer *4dimension(10,10) :: mmhb407 character dimension( 4,2600) :: nmat408 integer *4:: lunlib409 integer *4:: lunseq410 integer *4:: lunchg411 integer *4:: lunvar412 integer *4:: lunrst408 integer :: nvr 409 double precision dimension(9,18) :: coef_sl 410 double precision dimension(9,18) :: rad_vdw 411 double precision dimension(100) :: surfres 412 integer :: ntyhb 413 integer dimension(100) :: ixtyhb 414 integer dimension(100) :: nutyhb 415 integer dimension(10,10) :: mmhb 416 character dimension(2600,4) :: nmat 417 integer :: lunlib 418 integer :: lunseq 419 integer :: lunchg 420 integer :: lunvar 421 integer :: lunrst 413 422 logical dimension(800) :: isrfvr 414 real*8dimension(500) :: pbrt415 real*8dimension(1000) :: vuvrrt416 real*8dimension(1000) :: dvvrrt417 integer *4dimension(2600) :: ityat418 integer *4dimension(2600) :: iowat419 integer *4dimension(2600) :: iyowat420 integer *4dimension(2600) :: nbdat421 integer *4dimension(3,2600) :: ibdat422 integer *4dimension(3,2600) :: iybdat423 integer *4dimension(2600) :: ixmsat424 real*8:: ehm425 real*8dimension(18) :: atpl426 real*8dimension(18) :: efel427 real*8dimension(18) :: emin428 real*8dimension(18) :: rmin429 real*8dimension(4,6) :: chb_s430 real*8dimension(4,6) :: ahb_s431 real*8dimension(19) :: e0to_s432 real*8dimension(19) :: sgto_s433 real*8dimension(19) :: rnto_s434 real*8:: eps_s435 real*8dimension(2000,3) :: spoint423 double precision dimension(500) :: pbrt 424 double precision dimension(1000) :: vuvrrt 425 double precision dimension(1000) :: dvvrrt 426 integer dimension(2600) :: ityat 427 integer dimension(2600) :: iowat 428 integer dimension(2600) :: iyowat 429 integer dimension(2600) :: nbdat 430 integer dimension(3,2600) :: ibdat 431 integer dimension(3,2600) :: iybdat 432 integer dimension(2600) :: ixmsat 433 double precision :: ehm 434 double precision dimension(18) :: atpl 435 double precision dimension(18) :: efel 436 double precision dimension(18) :: emin 437 double precision dimension(18) :: rmin 438 double precision dimension(4,6) :: chb_s 439 double precision dimension(4,6) :: ahb_s 440 double precision dimension(19) :: e0to_s 441 double precision dimension(19) :: sgto_s 442 double precision dimension(19) :: rnto_s 443 double precision :: eps_s 444 double precision dimension(2000,3) :: spoint 436 445 logical dimension(18) :: do_f 437 446 logical dimension(18) :: ac_f … … 441 450 character*80 :: varfil 442 451 character*80 :: rstfil 443 integer *4:: ntlml444 integer *4dimension(10) :: irsml1445 integer *4dimension(10) :: irsml2446 integer *4dimension(10) :: ivrml1447 integer *4dimension(10) :: nvrml448 integer *4dimension(10) :: imsml1449 integer *4dimension(10) :: nmsml450 integer *4dimension(10) :: iadml1451 integer *4dimension(10) :: nadml452 integer *4dimension(3,10) :: ixrfpt453 integer *4dimension(2600) :: ixatp454 integer *4:: ireg455 real*8dimension(100) :: blath456 real*8dimension(100) :: baath457 real*8dimension(100) :: toath458 real*8dimension(100) :: cgath459 integer *4dimension(100,100) :: iref460 integer *4:: nci452 integer :: ntlml 453 integer dimension(10) :: irsml1 454 integer dimension(10) :: irsml2 455 integer dimension(10) :: ivrml1 456 integer dimension(10) :: nvrml 457 integer dimension(10) :: imsml1 458 integer dimension(10) :: nmsml 459 integer dimension(10) :: iadml1 460 integer dimension(10) :: nadml 461 integer dimension(3,10) :: ixrfpt 462 integer dimension(2600) :: ixatp 463 integer :: ireg 464 double precision dimension(100) :: blath 465 double precision dimension(100) :: baath 466 double precision dimension(100) :: toath 467 double precision dimension(100) :: cgath 468 integer dimension(100,100) :: iref 469 integer :: nci 461 470 logical :: flex 462 471 logical :: tesgrd 463 472 logical :: sh2 464 473 logical :: epsd 465 integer *4:: ientyp466 real*8:: rgyh467 real*8:: rgyp468 integer *4:: idloa469 integer *4:: idloz470 integer *4:: idupa471 integer *4:: idupz474 integer :: ientyp 475 double precision :: rgyh 476 double precision :: rgyp 477 integer :: idloa 478 integer :: idloz 479 integer :: idupa 480 integer :: idupz 472 481 integer :: myrank 473 482 integer :: no … … 476 485 character dimension(100,4) :: nmath 477 486 character dimension(100,3) :: nmvrh 478 integer *4dimension(100) :: ityath479 integer *4dimension(100) :: iowath480 integer *4dimension(100) :: iyowath481 integer *4dimension(100) :: nbdath482 integer *4dimension(3,100) :: ibdath483 integer *4dimension(3,100) :: iybdath484 integer *4dimension(100) :: ityvrh485 integer *4dimension(100) :: iclvrh486 integer *4dimension(100) :: iatvrh487 integer dimension(100) :: ityath 488 integer dimension(100) :: iowath 489 integer dimension(100) :: iyowath 490 integer dimension(100) :: nbdath 491 integer dimension(3,100) :: ibdath 492 integer dimension(3,100) :: iybdath 493 integer dimension(100) :: ityvrh 494 integer dimension(100) :: iclvrh 495 integer dimension(100) :: iatvrh 487 496 character dimension(100,4) :: seq 488 real*8dimension(2600) :: rvdw489 real*8dimension(2600) :: sigma490 real*8dimension(2600,3) :: gradan491 integer *4dimension(18,18) :: ihbty492 integer *4:: npnt497 double precision dimension(2600) :: rvdw 498 double precision dimension(2600) :: sigma 499 double precision dimension(2600,3) :: gradan 500 integer dimension(18,18) :: ihbty 501 integer :: npnt 493 502 character dimension(10,80) :: nmml 494 real*8dimension(18,18) :: cij495 real*8dimension(18,18) :: aij496 real*8dimension(18,18) :: a14497 real*8dimension(18,18) :: chb498 real*8dimension(18,18) :: ahb499 real*8dimension(19) :: e0to500 real*8dimension(19) :: sgto501 real*8dimension(19) :: rnto502 real*8dimension(19) :: esnto503 real*8:: conv504 real*8:: plt505 real*8:: slp506 real*8:: cohb507 integer *4dimension(100) :: iatrs1508 integer *4dimension(100) :: iatrs2509 integer *4dimension(100) :: ixatrs510 integer *4dimension(100) :: ivrrs1511 integer *4dimension(100) :: nvrrs512 integer *4:: ntlrt513 integer *4:: ntlsu514 integer *4dimension(500) :: i1vrrt515 integer *4dimension(500) :: i2vrrt516 integer *4dimension(4800) :: iprtsu517 integer *4dimension(800) :: i1rtsu518 integer *4dimension(800) :: nrtsu519 integer *4dimension(800) :: i1vrsu520 integer *4dimension(800) :: i2vrsu521 integer *4dimension(800) :: ipvrsu522 real*8dimension(3,10) :: rfpt523 real*8dimension(6,10) :: gbpr524 real*8dimension(3,10) :: xrfax525 real*8dimension(3,10) :: yrfax526 real*8dimension(3,10) :: zrfax503 double precision dimension(18,18) :: cij 504 double precision dimension(18,18) :: aij 505 double precision dimension(18,18) :: a14 506 double precision dimension(18,18) :: chb 507 double precision dimension(18,18) :: ahb 508 double precision dimension(19) :: e0to 509 double precision dimension(19) :: sgto 510 double precision dimension(19) :: rnto 511 double precision dimension(19) :: esnto 512 double precision :: conv 513 double precision :: plt 514 double precision :: slp 515 double precision :: cohb 516 integer dimension(100) :: iatrs1 517 integer dimension(100) :: iatrs2 518 integer dimension(100) :: ixatrs 519 integer dimension(100) :: ivrrs1 520 integer dimension(100) :: nvrrs 521 integer :: ntlrt 522 integer :: ntlsu 523 integer dimension(500) :: i1vrrt 524 integer dimension(500) :: i2vrrt 525 integer dimension(4800) :: iprtsu 526 integer dimension(800) :: i1rtsu 527 integer dimension(800) :: nrtsu 528 integer dimension(800) :: i1vrsu 529 integer dimension(800) :: i2vrsu 530 integer dimension(800) :: ipvrsu 531 double precision dimension(3,10) :: rfpt 532 double precision dimension(6,10) :: gbpr 533 double precision dimension(3,10) :: xrfax 534 double precision dimension(3,10) :: yrfax 535 double precision dimension(3,10) :: zrfax 527 536 logical dimension(800) :: fxvr 528 real*8:: eyel529 real*8:: eyvw530 real*8:: eyhb531 real*8:: eyvr532 real*8:: eysm533 real*8:: eysl534 real*8:: eyrg535 real*8:: eyslh536 real*8:: eyslp537 real*8:: eyab538 real*8:: eysmi539 real*8:: eyhbi540 real*8:: eyeli541 real*8:: eyvwi542 real*8dimension(800) :: gdeyvr543 real*8dimension(800) :: gdeyrg544 real*8dimension(800) :: gdeysl545 real*8dimension(60) :: gdeygb546 real*8:: wtey547 real*8:: wtrg548 integer *4dimension(800) :: iatvr549 integer *4dimension(800) :: ityvr550 integer *4dimension(800) :: iclvr551 integer *4dimension(800) :: iorvr552 integer *4dimension(800) :: imsvr1553 integer *4dimension(800) :: imsvr2554 integer *4dimension(2400) :: latms1555 integer *4dimension(2400) :: latms2556 integer *4dimension(800) :: iadvr1557 integer *4dimension(800) :: iadvr2558 integer *4dimension(800) :: ladvr559 integer *4dimension(800) :: idvr537 double precision :: eyel 538 double precision :: eyvw 539 double precision :: eyhb 540 double precision :: eyvr 541 double precision :: eysm 542 double precision :: eysl 543 double precision :: eyrg 544 double precision :: eyslh 545 double precision :: eyslp 546 double precision :: eyab 547 double precision :: eysmi 548 double precision :: eyhbi 549 double precision :: eyeli 550 double precision :: eyvwi 551 double precision dimension(800) :: gdeyvr 552 double precision dimension(800) :: gdeyrg 553 double precision dimension(800) :: gdeysl 554 double precision dimension(60) :: gdeygb 555 double precision :: wtey 556 double precision :: wtrg 557 integer dimension(800) :: iatvr 558 integer dimension(800) :: ityvr 559 integer dimension(800) :: iclvr 560 integer dimension(800) :: iorvr 561 integer dimension(800) :: imsvr1 562 integer dimension(800) :: imsvr2 563 integer dimension(2400) :: latms1 564 integer dimension(2400) :: latms2 565 integer dimension(800) :: iadvr1 566 integer dimension(800) :: iadvr2 567 integer dimension(800) :: ladvr 568 integer dimension(800) :: idvr 560 569 integer :: enysolct 561 character dimension( 3,800) :: nmvr562 real*8:: boxsize570 character dimension(800,3) :: nmvr 571 double precision :: boxsize 563 572 integer :: seed 564 character* 100:: zimm565 integer *4:: itysol573 character*mxrs :: zimm 574 integer :: itysol 566 575 logical :: isolscl 567 real*8dimension(100) :: rsstrg576 double precision dimension(100) :: rsstrg 568 577 character dimension(35,4) :: rsnmcd 569 578 character dimension(35) :: onltcd … … 571 580 integer :: upchswitch 572 581 double precision :: bgsprob 573 integer *4dimension(10) :: nvwml574 integer *4dimension(10) :: ivwml1575 integer *4dimension(10) :: n14ml576 integer *4dimension(10) :: i14ml1577 integer *4dimension(2600) :: ivwat1578 integer *4dimension(2600) :: ivwat2579 integer *4dimension(2600) :: i14at1580 integer *4dimension(2600) :: i14at2581 integer *4dimension(10400) :: lvwat1582 integer *4dimension(10400) :: lvwat2583 integer *4dimension(10400) :: l14at584 integer *4dimension(10400) :: ixatvw585 integer *4dimension(10400) :: ixat14586 real*8dimension(800) :: olvlvr587 real*8dimension(800) :: vlvr588 real*8dimension(800) :: axvr589 real*8:: beta590 real*8dimension(18,18) :: c_f591 real*8dimension(18,18) :: a_f592 real*8dimension(4,6) :: chb_f593 real*8dimension(4,6) :: ahb_f594 real*8dimension(19) :: e0to_f595 real*8dimension(19) :: sgto_f596 real*8dimension(19) :: rnto_f597 real*8:: plt_f598 real*8:: slp_f599 real*8:: cohb_f582 integer dimension(10) :: nvwml 583 integer dimension(10) :: ivwml1 584 integer dimension(10) :: n14ml 585 integer dimension(10) :: i14ml1 586 integer dimension(2600) :: ivwat1 587 integer dimension(2600) :: ivwat2 588 integer dimension(2600) :: i14at1 589 integer dimension(2600) :: i14at2 590 integer dimension(10400) :: lvwat1 591 integer dimension(10400) :: lvwat2 592 integer dimension(10400) :: l14at 593 integer dimension(10400) :: ixatvw 594 integer dimension(10400) :: ixat14 595 double precision dimension(800) :: olvlvr 596 double precision dimension(800) :: vlvr 597 double precision dimension(800) :: axvr 598 double precision :: beta 599 double precision dimension(18,18) :: c_f 600 double precision dimension(18,18) :: a_f 601 double precision dimension(4,6) :: chb_f 602 double precision dimension(4,6) :: ahb_f 603 double precision dimension(19) :: e0to_f 604 double precision dimension(19) :: sgto_f 605 double precision dimension(19) :: rnto_f 606 double precision :: plt_f 607 double precision :: slp_f 608 double precision :: cohb_f 600 609 real*8 :: energy 601 610 common /v_sol/ vdvol,asa,asap,asah … … 653 662 common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f 654 663 end function energy 655 subroutine minim(imin,maxit,eps) ! in :smmp:minim.f 656 integer*4 intent(in) :: imin 657 integer*4 intent(in) :: maxit 658 real*8 intent(in) :: eps 659 real*8 :: vdvol 660 real*8 :: asa 661 real*8 :: asap 662 real*8 :: asah 663 real*8 dimension(2600) :: cgat 664 real*8 dimension(2600) :: xbaat 665 real*8 dimension(2600) :: ybaat 666 real*8 dimension(2600) :: zbaat 667 real*8 dimension(2600) :: baat 668 real*8 dimension(2600) :: snbaat 669 real*8 dimension(2600) :: csbaat 670 real*8 dimension(2600) :: xtoat 671 real*8 dimension(2600) :: ytoat 672 real*8 dimension(2600) :: ztoat 673 real*8 dimension(2600) :: toat 674 real*8 dimension(2600) :: sntoat 675 real*8 dimension(2600) :: cstoat 676 real*8 dimension(2600) :: blat 677 real*8 dimension(2602) :: xat 678 real*8 dimension(2602) :: yat 679 real*8 dimension(2602) :: zat 680 integer*4 dimension(100,100) :: ijcont 681 integer*4 dimension(100) :: ind_alf 664 function enysol(nmol) ! in :smmp:enysol.f 665 integer optional, intent(in):: nmol=0 666 double precision :: vdvol 667 double precision :: asa 668 double precision :: asap 669 double precision :: asah 670 integer dimension(2600) :: cgat 671 double precision dimension(2600) :: xbaat 672 double precision dimension(2600) :: ybaat 673 double precision dimension(2600) :: zbaat 674 double precision dimension(2600) :: baat 675 double precision dimension(2600) :: snbaat 676 double precision dimension(2600) :: csbaat 677 double precision dimension(2600) :: xtoat 678 double precision dimension(2600) :: ytoat 679 double precision dimension(2600) :: ztoat 680 double precision dimension(2600) :: toat 681 double precision dimension(2600) :: sntoat 682 double precision dimension(2600) :: cstoat 683 double precision dimension(2600) :: blat 684 double precision dimension(2602) :: xat 685 double precision dimension(2602) :: yat 686 double precision dimension(2602) :: zat 687 integer dimension(100,100) :: ijcont 688 integer dimension(100) :: ind_alf 682 689 logical dimension(18) :: do_s 683 690 logical dimension(18) :: ac_s 684 691 character dimension(500,4) :: nmrt 685 692 character dimension(1000,3) :: nmvrrt 686 integer *4:: nvr687 real*8dimension(9,18) :: coef_sl688 real*8dimension(9,18) :: rad_vdw689 real*8dimension(100) :: surfres690 integer *4:: ntyhb691 integer *4dimension(100) :: ixtyhb692 integer *4dimension(100) :: nutyhb693 integer *4dimension(10,10) :: mmhb694 character dimension( 4,2600) :: nmat695 integer *4:: lunlib696 integer *4:: lunseq697 integer *4:: lunchg698 integer *4:: lunvar699 integer *4:: lunrst693 integer :: nvr 694 double precision dimension(9,18) :: coef_sl 695 double precision dimension(9,18) :: rad_vdw 696 double precision dimension(100) :: surfres 697 integer :: ntyhb 698 integer dimension(100) :: ixtyhb 699 integer dimension(100) :: nutyhb 700 integer dimension(10,10) :: mmhb 701 character dimension(2600,4) :: nmat 702 integer :: lunlib 703 integer :: lunseq 704 integer :: lunchg 705 integer :: lunvar 706 integer :: lunrst 700 707 logical dimension(800) :: isrfvr 701 real*8dimension(500) :: pbrt702 real*8dimension(1000) :: vuvrrt703 real*8dimension(1000) :: dvvrrt704 integer *4dimension(2600) :: ityat705 integer *4dimension(2600) :: iowat706 integer *4dimension(2600) :: iyowat707 integer *4dimension(2600) :: nbdat708 integer *4dimension(3,2600) :: ibdat709 integer *4dimension(3,2600) :: iybdat710 integer *4dimension(2600) :: ixmsat711 real*8:: ehm712 real*8dimension(18) :: atpl713 real*8dimension(18) :: efel714 real*8dimension(18) :: emin715 real*8dimension(18) :: rmin716 real*8dimension(4,6) :: chb_s717 real*8dimension(4,6) :: ahb_s718 real*8dimension(19) :: e0to_s719 real*8dimension(19) :: sgto_s720 real*8dimension(19) :: rnto_s721 real*8:: eps_s722 real*8dimension(2000,3) :: spoint708 double precision dimension(500) :: pbrt 709 double precision dimension(1000) :: vuvrrt 710 double precision dimension(1000) :: dvvrrt 711 integer dimension(2600) :: ityat 712 integer dimension(2600) :: iowat 713 integer dimension(2600) :: iyowat 714 integer dimension(2600) :: nbdat 715 integer dimension(3,2600) :: ibdat 716 integer dimension(3,2600) :: iybdat 717 integer dimension(2600) :: ixmsat 718 double precision :: ehm 719 double precision dimension(18) :: atpl 720 double precision dimension(18) :: efel 721 double precision dimension(18) :: emin 722 double precision dimension(18) :: rmin 723 double precision dimension(4,6) :: chb_s 724 double precision dimension(4,6) :: ahb_s 725 double precision dimension(19) :: e0to_s 726 double precision dimension(19) :: sgto_s 727 double precision dimension(19) :: rnto_s 728 double precision :: eps_s 729 double precision dimension(2000,3) :: spoint 723 730 logical dimension(18) :: do_f 724 731 logical dimension(18) :: ac_f … … 728 735 character*80 :: varfil 729 736 character*80 :: rstfil 730 integer *4:: ntlml731 integer *4dimension(10) :: irsml1732 integer *4dimension(10) :: irsml2733 integer *4dimension(10) :: ivrml1734 integer *4dimension(10) :: nvrml735 integer *4dimension(10) :: imsml1736 integer *4dimension(10) :: nmsml737 integer *4dimension(10) :: iadml1738 integer *4dimension(10) :: nadml739 integer *4dimension(3,10) :: ixrfpt740 integer *4dimension(2600) :: ixatp741 integer *4:: ireg742 real*8dimension(100) :: blath743 real*8dimension(100) :: baath744 real*8dimension(100) :: toath745 real*8dimension(100) :: cgath746 integer *4dimension(100,100) :: iref747 integer *4:: nci737 integer :: ntlml 738 integer dimension(10) :: irsml1 739 integer dimension(10) :: irsml2 740 integer dimension(10) :: ivrml1 741 integer dimension(10) :: nvrml 742 integer dimension(10) :: imsml1 743 integer dimension(10) :: nmsml 744 integer dimension(10) :: iadml1 745 integer dimension(10) :: nadml 746 integer dimension(3,10) :: ixrfpt 747 integer dimension(2600) :: ixatp 748 integer :: ireg 749 double precision dimension(100) :: blath 750 double precision dimension(100) :: baath 751 double precision dimension(100) :: toath 752 double precision dimension(100) :: cgath 753 integer dimension(100,100) :: iref 754 integer :: nci 748 755 logical :: flex 749 756 logical :: tesgrd 750 757 logical :: sh2 751 758 logical :: epsd 752 integer *4:: ientyp753 real*8:: rgyh754 real*8:: rgyp755 integer *4:: idloa756 integer *4:: idloz757 integer *4:: idupa758 integer *4:: idupz759 integer :: ientyp 760 double precision :: rgyh 761 double precision :: rgyp 762 integer :: idloa 763 integer :: idloz 764 integer :: idupa 765 integer :: idupz 759 766 integer :: myrank 760 767 integer :: no … … 763 770 character dimension(100,4) :: nmath 764 771 character dimension(100,3) :: nmvrh 765 integer *4dimension(100) :: ityath766 integer *4dimension(100) :: iowath767 integer *4dimension(100) :: iyowath768 integer *4dimension(100) :: nbdath769 integer *4dimension(3,100) :: ibdath770 integer *4dimension(3,100) :: iybdath771 integer *4dimension(100) :: ityvrh772 integer *4dimension(100) :: iclvrh773 integer *4dimension(100) :: iatvrh772 integer dimension(100) :: ityath 773 integer dimension(100) :: iowath 774 integer dimension(100) :: iyowath 775 integer dimension(100) :: nbdath 776 integer dimension(3,100) :: ibdath 777 integer dimension(3,100) :: iybdath 778 integer dimension(100) :: ityvrh 779 integer dimension(100) :: iclvrh 780 integer dimension(100) :: iatvrh 774 781 character dimension(100,4) :: seq 775 real*8dimension(2600) :: rvdw776 real*8dimension(2600) :: sigma777 real*8dimension(2600,3) :: gradan778 integer *4dimension(18,18) :: ihbty779 integer *4:: npnt782 double precision dimension(2600) :: rvdw 783 double precision dimension(2600) :: sigma 784 double precision dimension(2600,3) :: gradan 785 integer dimension(18,18) :: ihbty 786 integer :: npnt 780 787 character dimension(10,80) :: nmml 781 real*8dimension(18,18) :: cij782 real*8dimension(18,18) :: aij783 real*8dimension(18,18) :: a14784 real*8dimension(18,18) :: chb785 real*8dimension(18,18) :: ahb786 real*8dimension(19) :: e0to787 real*8dimension(19) :: sgto788 real*8dimension(19) :: rnto789 real*8dimension(19) :: esnto790 real*8:: conv791 real*8:: plt792 real*8:: slp793 real*8:: cohb794 integer *4dimension(100) :: iatrs1795 integer *4dimension(100) :: iatrs2796 integer *4dimension(100) :: ixatrs797 integer *4dimension(100) :: ivrrs1798 integer *4dimension(100) :: nvrrs799 integer *4:: ntlrt800 integer *4:: ntlsu801 integer *4dimension(500) :: i1vrrt802 integer *4dimension(500) :: i2vrrt803 integer *4dimension(4800) :: iprtsu804 integer *4dimension(800) :: i1rtsu805 integer *4dimension(800) :: nrtsu806 integer *4dimension(800) :: i1vrsu807 integer *4dimension(800) :: i2vrsu808 integer *4dimension(800) :: ipvrsu809 real*8dimension(3,10) :: rfpt810 real*8dimension(6,10) :: gbpr811 real*8dimension(3,10) :: xrfax812 real*8dimension(3,10) :: yrfax813 real*8dimension(3,10) :: zrfax788 double precision dimension(18,18) :: cij 789 double precision dimension(18,18) :: aij 790 double precision dimension(18,18) :: a14 791 double precision dimension(18,18) :: chb 792 double precision dimension(18,18) :: ahb 793 double precision dimension(19) :: e0to 794 double precision dimension(19) :: sgto 795 double precision dimension(19) :: rnto 796 double precision dimension(19) :: esnto 797 double precision :: conv 798 double precision :: plt 799 double precision :: slp 800 double precision :: cohb 801 integer dimension(100) :: iatrs1 802 integer dimension(100) :: iatrs2 803 integer dimension(100) :: ixatrs 804 integer dimension(100) :: ivrrs1 805 integer dimension(100) :: nvrrs 806 integer :: ntlrt 807 integer :: ntlsu 808 integer dimension(500) :: i1vrrt 809 integer dimension(500) :: i2vrrt 810 integer dimension(4800) :: iprtsu 811 integer dimension(800) :: i1rtsu 812 integer dimension(800) :: nrtsu 813 integer dimension(800) :: i1vrsu 814 integer dimension(800) :: i2vrsu 815 integer dimension(800) :: ipvrsu 816 double precision dimension(3,10) :: rfpt 817 double precision dimension(6,10) :: gbpr 818 double precision dimension(3,10) :: xrfax 819 double precision dimension(3,10) :: yrfax 820 double precision dimension(3,10) :: zrfax 814 821 logical dimension(800) :: fxvr 815 real*8:: eyel816 real*8:: eyvw817 real*8:: eyhb818 real*8:: eyvr819 real*8:: eysm820 real*8:: eysl821 real*8:: eyrg822 real*8:: eyslh823 real*8:: eyslp824 real*8:: eyab825 real*8:: eysmi826 real*8:: eyhbi827 real*8:: eyeli828 real*8:: eyvwi829 real*8dimension(800) :: gdeyvr830 real*8dimension(800) :: gdeyrg831 real*8dimension(800) :: gdeysl832 real*8dimension(60) :: gdeygb833 real*8:: wtey834 real*8:: wtrg835 integer *4dimension(800) :: iatvr836 integer *4dimension(800) :: ityvr837 integer *4dimension(800) :: iclvr838 integer *4dimension(800) :: iorvr839 integer *4dimension(800) :: imsvr1840 integer *4dimension(800) :: imsvr2841 integer *4dimension(2400) :: latms1842 integer *4dimension(2400) :: latms2843 integer *4dimension(800) :: iadvr1844 integer *4dimension(800) :: iadvr2845 integer *4dimension(800) :: ladvr846 integer *4dimension(800) :: idvr822 double precision :: eyel 823 double precision :: eyvw 824 double precision :: eyhb 825 double precision :: eyvr 826 double precision :: eysm 827 double precision :: eysl 828 double precision :: eyrg 829 double precision :: eyslh 830 double precision :: eyslp 831 double precision :: eyab 832 double precision :: eysmi 833 double precision :: eyhbi 834 double precision :: eyeli 835 double precision :: eyvwi 836 double precision dimension(800) :: gdeyvr 837 double precision dimension(800) :: gdeyrg 838 double precision dimension(800) :: gdeysl 839 double precision dimension(60) :: gdeygb 840 double precision :: wtey 841 double precision :: wtrg 842 integer dimension(800) :: iatvr 843 integer dimension(800) :: ityvr 844 integer dimension(800) :: iclvr 845 integer dimension(800) :: iorvr 846 integer dimension(800) :: imsvr1 847 integer dimension(800) :: imsvr2 848 integer dimension(2400) :: latms1 849 integer dimension(2400) :: latms2 850 integer dimension(800) :: iadvr1 851 integer dimension(800) :: iadvr2 852 integer dimension(800) :: ladvr 853 integer dimension(800) :: idvr 847 854 integer :: enysolct 848 character dimension( 3,800) :: nmvr849 real*8:: boxsize855 character dimension(800,3) :: nmvr 856 double precision :: boxsize 850 857 integer :: seed 851 character* 100:: zimm852 integer *4:: itysol858 character*mxrs :: zimm 859 integer :: itysol 853 860 logical :: isolscl 854 real*8dimension(100) :: rsstrg861 double precision dimension(100) :: rsstrg 855 862 character dimension(35,4) :: rsnmcd 856 863 character dimension(35) :: onltcd … … 858 865 integer :: upchswitch 859 866 double precision :: bgsprob 860 integer*4 dimension(10) :: nvwml 861 integer*4 dimension(10) :: ivwml1 862 integer*4 dimension(10) :: n14ml 863 integer*4 dimension(10) :: i14ml1 864 integer*4 dimension(2600) :: ivwat1 865 integer*4 dimension(2600) :: ivwat2 866 integer*4 dimension(2600) :: i14at1 867 integer*4 dimension(2600) :: i14at2 868 integer*4 dimension(10400) :: lvwat1 869 integer*4 dimension(10400) :: lvwat2 870 integer*4 dimension(10400) :: l14at 871 integer*4 dimension(10400) :: ixatvw 872 integer*4 dimension(10400) :: ixat14 873 real*8 dimension(800) :: olvlvr 874 real*8 dimension(800) :: vlvr 875 real*8 dimension(800) :: axvr 876 real*8 :: beta 877 real*8 dimension(18,18) :: c_f 878 real*8 dimension(18,18) :: a_f 879 real*8 dimension(4,6) :: chb_f 880 real*8 dimension(4,6) :: ahb_f 881 real*8 dimension(19) :: e0to_f 882 real*8 dimension(19) :: sgto_f 883 real*8 dimension(19) :: rnto_f 884 real*8 :: plt_f 885 real*8 :: slp_f 886 real*8 :: cohb_f 867 integer dimension(10) :: nvwml 868 integer dimension(10) :: ivwml1 869 integer dimension(10) :: n14ml 870 integer dimension(10) :: i14ml1 871 integer dimension(2600) :: ivwat1 872 integer dimension(2600) :: ivwat2 873 integer dimension(2600) :: i14at1 874 integer dimension(2600) :: i14at2 875 integer dimension(10400) :: lvwat1 876 integer dimension(10400) :: lvwat2 877 integer dimension(10400) :: l14at 878 integer dimension(10400) :: ixatvw 879 integer dimension(10400) :: ixat14 880 double precision dimension(800) :: olvlvr 881 double precision dimension(800) :: vlvr 882 double precision dimension(800) :: axvr 883 double precision :: beta 884 double precision dimension(18,18) :: c_f 885 double precision dimension(18,18) :: a_f 886 double precision dimension(4,6) :: chb_f 887 double precision dimension(4,6) :: ahb_f 888 double precision dimension(19) :: e0to_f 889 double precision dimension(19) :: sgto_f 890 double precision dimension(19) :: rnto_f 891 double precision :: plt_f 892 double precision :: slp_f 893 double precision :: cohb_f 894 real*8 :: enysol 895 common /v_sol/ vdvol,asa,asap,asah 896 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat 897 common /cont_i_j/ ijcont,ind_alf 898 common /sche_l/ do_s,ac_s 899 common /rstr_c/ nmrt,nmvrrt 900 common /mol_par/ nvr 901 common /sol/ coef_sl,rad_vdw 902 common /ressurf/ surfres 903 common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb 904 common /atm_c/ nmat 905 common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst 906 common /refstr/ isrfvr 907 common /rstr_r/ pbrt,vuvrrt,dvvrrt 908 common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat 909 common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s 910 common /tes/ spoint 911 common /flex_l/ do_f,ac_f 912 common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil 913 common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg 914 common /help_r/ blath,baath,toath,cgath 915 common /jref/ iref,nci 916 common /epar_l/ flex,tesgrd,sh2,epsd,ientyp 917 common /rgy/ rgyh,rgyp 918 common /con_i/ idloa,idloz,idupa,idupz 919 common /paral/ myrank,no,my_mpi_comm,workperprocessor 920 common /help_c/ nmath,nmvrh 921 common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh 922 common /res_c/ seq 923 common /solvent/ rvdw,sigma 924 common /deriv/ gradan 925 common /epar_i/ ihbty 926 common /pnt/ npnt 927 common /mol_c/ nmml 928 common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb 929 common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs 930 common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu 931 common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax 932 common /var_l/ fxvr 933 common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg 934 common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr 935 common /counter/ enysolct 936 common /var_c/ nmvr 937 common /bounds/ boxsize 938 common /commonrandom/ seed 939 common /zimme/ zimm 940 common /isolty/ itysol,isolscl 941 common /abgncor/ rsstrg 942 common /rsnm_c/ rsnmcd,onltcd 943 common /updchois/ rndord,upchswitch,bgsprob 944 common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14 945 common /var_r/ olvlvr,vlvr,axvr 946 common /bet/ beta 947 common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f 948 end function enysol 949 subroutine setvar(nml,vlvrx) ! in :smmp:setvar.f 950 integer intent(in) :: nml 951 double precision dimension(800) :: vlvrx 952 double precision :: vdvol 953 double precision :: asa 954 double precision :: asap 955 double precision :: asah 956 integer dimension(2600) :: cgat 957 double precision dimension(2600) :: xbaat 958 double precision dimension(2600) :: ybaat 959 double precision dimension(2600) :: zbaat 960 double precision dimension(2600) :: baat 961 double precision dimension(2600) :: snbaat 962 double precision dimension(2600) :: csbaat 963 double precision dimension(2600) :: xtoat 964 double precision dimension(2600) :: ytoat 965 double precision dimension(2600) :: ztoat 966 double precision dimension(2600) :: toat 967 double precision dimension(2600) :: sntoat 968 double precision dimension(2600) :: cstoat 969 double precision dimension(2600) :: blat 970 double precision dimension(2602) :: xat 971 double precision dimension(2602) :: yat 972 double precision dimension(2602) :: zat 973 integer dimension(100,100) :: ijcont 974 integer dimension(100) :: ind_alf 975 logical dimension(18) :: do_s 976 logical dimension(18) :: ac_s 977 character dimension(500,4) :: nmrt 978 character dimension(1000,3) :: nmvrrt 979 integer :: nvr 980 double precision dimension(9,18) :: coef_sl 981 double precision dimension(9,18) :: rad_vdw 982 double precision dimension(100) :: surfres 983 integer :: ntyhb 984 integer dimension(100) :: ixtyhb 985 integer dimension(100) :: nutyhb 986 integer dimension(10,10) :: mmhb 987 character dimension(2600,4) :: nmat 988 integer :: lunlib 989 integer :: lunseq 990 integer :: lunchg 991 integer :: lunvar 992 integer :: lunrst 993 logical dimension(800) :: isrfvr 994 double precision dimension(500) :: pbrt 995 double precision dimension(1000) :: vuvrrt 996 double precision dimension(1000) :: dvvrrt 997 integer dimension(2600) :: ityat 998 integer dimension(2600) :: iowat 999 integer dimension(2600) :: iyowat 1000 integer dimension(2600) :: nbdat 1001 integer dimension(3,2600) :: ibdat 1002 integer dimension(3,2600) :: iybdat 1003 integer dimension(2600) :: ixmsat 1004 double precision :: ehm 1005 double precision dimension(18) :: atpl 1006 double precision dimension(18) :: efel 1007 double precision dimension(18) :: emin 1008 double precision dimension(18) :: rmin 1009 double precision dimension(4,6) :: chb_s 1010 double precision dimension(4,6) :: ahb_s 1011 double precision dimension(19) :: e0to_s 1012 double precision dimension(19) :: sgto_s 1013 double precision dimension(19) :: rnto_s 1014 double precision :: eps_s 1015 double precision dimension(2000,3) :: spoint 1016 logical dimension(18) :: do_f 1017 logical dimension(18) :: ac_f 1018 character*80 :: reslib 1019 character*80 :: seqfil 1020 character*80 :: chgfil 1021 character*80 :: varfil 1022 character*80 :: rstfil 1023 integer :: ntlml 1024 integer dimension(10) :: irsml1 1025 integer dimension(10) :: irsml2 1026 integer dimension(10) :: ivrml1 1027 integer dimension(10) :: nvrml 1028 integer dimension(10) :: imsml1 1029 integer dimension(10) :: nmsml 1030 integer dimension(10) :: iadml1 1031 integer dimension(10) :: nadml 1032 integer dimension(3,10) :: ixrfpt 1033 integer dimension(2600) :: ixatp 1034 integer :: ireg 1035 double precision dimension(100) :: blath 1036 double precision dimension(100) :: baath 1037 double precision dimension(100) :: toath 1038 double precision dimension(100) :: cgath 1039 integer dimension(100,100) :: iref 1040 integer :: nci 1041 logical :: flex 1042 logical :: tesgrd 1043 logical :: sh2 1044 logical :: epsd 1045 integer :: ientyp 1046 double precision :: rgyh 1047 double precision :: rgyp 1048 integer :: idloa 1049 integer :: idloz 1050 integer :: idupa 1051 integer :: idupz 1052 integer :: myrank 1053 integer :: no 1054 integer :: my_mpi_comm 1055 integer dimension(11,2049) :: workperprocessor 1056 character dimension(100,4) :: nmath 1057 character dimension(100,3) :: nmvrh 1058 integer dimension(100) :: ityath 1059 integer dimension(100) :: iowath 1060 integer dimension(100) :: iyowath 1061 integer dimension(100) :: nbdath 1062 integer dimension(3,100) :: ibdath 1063 integer dimension(3,100) :: iybdath 1064 integer dimension(100) :: ityvrh 1065 integer dimension(100) :: iclvrh 1066 integer dimension(100) :: iatvrh 1067 character dimension(100,4) :: seq 1068 double precision dimension(2600) :: rvdw 1069 double precision dimension(2600) :: sigma 1070 double precision dimension(2600,3) :: gradan 1071 integer dimension(18,18) :: ihbty 1072 integer :: npnt 1073 character dimension(10,80) :: nmml 1074 double precision dimension(18,18) :: cij 1075 double precision dimension(18,18) :: aij 1076 double precision dimension(18,18) :: a14 1077 double precision dimension(18,18) :: chb 1078 double precision dimension(18,18) :: ahb 1079 double precision dimension(19) :: e0to 1080 double precision dimension(19) :: sgto 1081 double precision dimension(19) :: rnto 1082 double precision dimension(19) :: esnto 1083 double precision :: conv 1084 double precision :: plt 1085 double precision :: slp 1086 double precision :: cohb 1087 integer dimension(100) :: iatrs1 1088 integer dimension(100) :: iatrs2 1089 integer dimension(100) :: ixatrs 1090 integer dimension(100) :: ivrrs1 1091 integer dimension(100) :: nvrrs 1092 integer :: ntlrt 1093 integer :: ntlsu 1094 integer dimension(500) :: i1vrrt 1095 integer dimension(500) :: i2vrrt 1096 integer dimension(4800) :: iprtsu 1097 integer dimension(800) :: i1rtsu 1098 integer dimension(800) :: nrtsu 1099 integer dimension(800) :: i1vrsu 1100 integer dimension(800) :: i2vrsu 1101 integer dimension(800) :: ipvrsu 1102 double precision dimension(3,10) :: rfpt 1103 double precision dimension(6,10) :: gbpr 1104 double precision dimension(3,10) :: xrfax 1105 double precision dimension(3,10) :: yrfax 1106 double precision dimension(3,10) :: zrfax 1107 logical dimension(800) :: fxvr 1108 double precision :: eyel 1109 double precision :: eyvw 1110 double precision :: eyhb 1111 double precision :: eyvr 1112 double precision :: eysm 1113 double precision :: eysl 1114 double precision :: eyrg 1115 double precision :: eyslh 1116 double precision :: eyslp 1117 double precision :: eyab 1118 double precision :: eysmi 1119 double precision :: eyhbi 1120 double precision :: eyeli 1121 double precision :: eyvwi 1122 double precision dimension(800) :: gdeyvr 1123 double precision dimension(800) :: gdeyrg 1124 double precision dimension(800) :: gdeysl 1125 double precision dimension(60) :: gdeygb 1126 double precision :: wtey 1127 double precision :: wtrg 1128 integer dimension(800) :: iatvr 1129 integer dimension(800) :: ityvr 1130 integer dimension(800) :: iclvr 1131 integer dimension(800) :: iorvr 1132 integer dimension(800) :: imsvr1 1133 integer dimension(800) :: imsvr2 1134 integer dimension(2400) :: latms1 1135 integer dimension(2400) :: latms2 1136 integer dimension(800) :: iadvr1 1137 integer dimension(800) :: iadvr2 1138 integer dimension(800) :: ladvr 1139 integer dimension(800) :: idvr 1140 integer :: enysolct 1141 character dimension(800,3) :: nmvr 1142 double precision :: boxsize 1143 integer :: seed 1144 character*mxrs :: zimm 1145 integer :: itysol 1146 logical :: isolscl 1147 double precision dimension(100) :: rsstrg 1148 character dimension(35,4) :: rsnmcd 1149 character dimension(35) :: onltcd 1150 logical :: rndord 1151 integer :: upchswitch 1152 double precision :: bgsprob 1153 integer dimension(10) :: nvwml 1154 integer dimension(10) :: ivwml1 1155 integer dimension(10) :: n14ml 1156 integer dimension(10) :: i14ml1 1157 integer dimension(2600) :: ivwat1 1158 integer dimension(2600) :: ivwat2 1159 integer dimension(2600) :: i14at1 1160 integer dimension(2600) :: i14at2 1161 integer dimension(10400) :: lvwat1 1162 integer dimension(10400) :: lvwat2 1163 integer dimension(10400) :: l14at 1164 integer dimension(10400) :: ixatvw 1165 integer dimension(10400) :: ixat14 1166 double precision dimension(800) :: olvlvr 1167 double precision dimension(800) :: vlvr 1168 double precision dimension(800) :: axvr 1169 double precision :: beta 1170 double precision dimension(18,18) :: c_f 1171 double precision dimension(18,18) :: a_f 1172 double precision dimension(4,6) :: chb_f 1173 double precision dimension(4,6) :: ahb_f 1174 double precision dimension(19) :: e0to_f 1175 double precision dimension(19) :: sgto_f 1176 double precision dimension(19) :: rnto_f 1177 double precision :: plt_f 1178 double precision :: slp_f 1179 double precision :: cohb_f 1180 common /v_sol/ vdvol,asa,asap,asah 1181 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat 1182 common /cont_i_j/ ijcont,ind_alf 1183 common /sche_l/ do_s,ac_s 1184 common /rstr_c/ nmrt,nmvrrt 1185 common /mol_par/ nvr 1186 common /sol/ coef_sl,rad_vdw 1187 common /ressurf/ surfres 1188 common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb 1189 common /atm_c/ nmat 1190 common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst 1191 common /refstr/ isrfvr 1192 common /rstr_r/ pbrt,vuvrrt,dvvrrt 1193 common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat 1194 common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s 1195 common /tes/ spoint 1196 common /flex_l/ do_f,ac_f 1197 common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil 1198 common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg 1199 common /help_r/ blath,baath,toath,cgath 1200 common /jref/ iref,nci 1201 common /epar_l/ flex,tesgrd,sh2,epsd,ientyp 1202 common /rgy/ rgyh,rgyp 1203 common /con_i/ idloa,idloz,idupa,idupz 1204 common /paral/ myrank,no,my_mpi_comm,workperprocessor 1205 common /help_c/ nmath,nmvrh 1206 common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh 1207 common /res_c/ seq 1208 common /solvent/ rvdw,sigma 1209 common /deriv/ gradan 1210 common /epar_i/ ihbty 1211 common /pnt/ npnt 1212 common /mol_c/ nmml 1213 common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb 1214 common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs 1215 common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu 1216 common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax 1217 common /var_l/ fxvr 1218 common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg 1219 common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr 1220 common /counter/ enysolct 1221 common /var_c/ nmvr 1222 common /bounds/ boxsize 1223 common /commonrandom/ seed 1224 common /zimme/ zimm 1225 common /isolty/ itysol,isolscl 1226 common /abgncor/ rsstrg 1227 common /rsnm_c/ rsnmcd,onltcd 1228 common /updchois/ rndord,upchswitch,bgsprob 1229 common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14 1230 common /var_r/ olvlvr,vlvr,axvr 1231 common /bet/ beta 1232 common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f 1233 end subroutine setvar 1234 subroutine minim(imin,maxit,eps) ! in :smmp:minim.f 1235 integer*4 intent(in) :: imin 1236 integer*4 intent(in) :: maxit 1237 real*8 :: eps 1238 double precision :: vdvol 1239 double precision :: asa 1240 double precision :: asap 1241 double precision :: asah 1242 integer dimension(2600) :: cgat 1243 double precision dimension(2600) :: xbaat 1244 double precision dimension(2600) :: ybaat 1245 double precision dimension(2600) :: zbaat 1246 double precision dimension(2600) :: baat 1247 double precision dimension(2600) :: snbaat 1248 double precision dimension(2600) :: csbaat 1249 double precision dimension(2600) :: xtoat 1250 double precision dimension(2600) :: ytoat 1251 double precision dimension(2600) :: ztoat 1252 double precision dimension(2600) :: toat 1253 double precision dimension(2600) :: sntoat 1254 double precision dimension(2600) :: cstoat 1255 double precision dimension(2600) :: blat 1256 double precision dimension(2602) :: xat 1257 double precision dimension(2602) :: yat 1258 double precision dimension(2602) :: zat 1259 integer dimension(100,100) :: ijcont 1260 integer dimension(100) :: ind_alf 1261 logical dimension(18) :: do_s 1262 logical dimension(18) :: ac_s 1263 character dimension(500,4) :: nmrt 1264 character dimension(1000,3) :: nmvrrt 1265 integer :: nvr 1266 double precision dimension(9,18) :: coef_sl 1267 double precision dimension(9,18) :: rad_vdw 1268 double precision dimension(100) :: surfres 1269 integer :: ntyhb 1270 integer dimension(100) :: ixtyhb 1271 integer dimension(100) :: nutyhb 1272 integer dimension(10,10) :: mmhb 1273 character dimension(2600,4) :: nmat 1274 integer :: lunlib 1275 integer :: lunseq 1276 integer :: lunchg 1277 integer :: lunvar 1278 integer :: lunrst 1279 logical dimension(800) :: isrfvr 1280 double precision dimension(500) :: pbrt 1281 double precision dimension(1000) :: vuvrrt 1282 double precision dimension(1000) :: dvvrrt 1283 integer dimension(2600) :: ityat 1284 integer dimension(2600) :: iowat 1285 integer dimension(2600) :: iyowat 1286 integer dimension(2600) :: nbdat 1287 integer dimension(3,2600) :: ibdat 1288 integer dimension(3,2600) :: iybdat 1289 integer dimension(2600) :: ixmsat 1290 double precision :: ehm 1291 double precision dimension(18) :: atpl 1292 double precision dimension(18) :: efel 1293 double precision dimension(18) :: emin 1294 double precision dimension(18) :: rmin 1295 double precision dimension(4,6) :: chb_s 1296 double precision dimension(4,6) :: ahb_s 1297 double precision dimension(19) :: e0to_s 1298 double precision dimension(19) :: sgto_s 1299 double precision dimension(19) :: rnto_s 1300 double precision :: eps_s 1301 double precision dimension(2000,3) :: spoint 1302 logical dimension(18) :: do_f 1303 logical dimension(18) :: ac_f 1304 character*80 :: reslib 1305 character*80 :: seqfil 1306 character*80 :: chgfil 1307 character*80 :: varfil 1308 character*80 :: rstfil 1309 integer :: ntlml 1310 integer dimension(10) :: irsml1 1311 integer dimension(10) :: irsml2 1312 integer dimension(10) :: ivrml1 1313 integer dimension(10) :: nvrml 1314 integer dimension(10) :: imsml1 1315 integer dimension(10) :: nmsml 1316 integer dimension(10) :: iadml1 1317 integer dimension(10) :: nadml 1318 integer dimension(3,10) :: ixrfpt 1319 integer dimension(2600) :: ixatp 1320 integer :: ireg 1321 double precision dimension(100) :: blath 1322 double precision dimension(100) :: baath 1323 double precision dimension(100) :: toath 1324 double precision dimension(100) :: cgath 1325 integer dimension(100,100) :: iref 1326 integer :: nci 1327 logical :: flex 1328 logical :: tesgrd 1329 logical :: sh2 1330 logical :: epsd 1331 integer :: ientyp 1332 double precision :: rgyh 1333 double precision :: rgyp 1334 integer :: idloa 1335 integer :: idloz 1336 integer :: idupa 1337 integer :: idupz 1338 integer :: myrank 1339 integer :: no 1340 integer :: my_mpi_comm 1341 integer dimension(11,2049) :: workperprocessor 1342 character dimension(100,4) :: nmath 1343 character dimension(100,3) :: nmvrh 1344 integer dimension(100) :: ityath 1345 integer dimension(100) :: iowath 1346 integer dimension(100) :: iyowath 1347 integer dimension(100) :: nbdath 1348 integer dimension(3,100) :: ibdath 1349 integer dimension(3,100) :: iybdath 1350 integer dimension(100) :: ityvrh 1351 integer dimension(100) :: iclvrh 1352 integer dimension(100) :: iatvrh 1353 character dimension(100,4) :: seq 1354 double precision dimension(2600) :: rvdw 1355 double precision dimension(2600) :: sigma 1356 double precision dimension(2600,3) :: gradan 1357 integer dimension(18,18) :: ihbty 1358 integer :: npnt 1359 character dimension(10,80) :: nmml 1360 double precision dimension(18,18) :: cij 1361 double precision dimension(18,18) :: aij 1362 double precision dimension(18,18) :: a14 1363 double precision dimension(18,18) :: chb 1364 double precision dimension(18,18) :: ahb 1365 double precision dimension(19) :: e0to 1366 double precision dimension(19) :: sgto 1367 double precision dimension(19) :: rnto 1368 double precision dimension(19) :: esnto 1369 double precision :: conv 1370 double precision :: plt 1371 double precision :: slp 1372 double precision :: cohb 1373 integer dimension(100) :: iatrs1 1374 integer dimension(100) :: iatrs2 1375 integer dimension(100) :: ixatrs 1376 integer dimension(100) :: ivrrs1 1377 integer dimension(100) :: nvrrs 1378 integer :: ntlrt 1379 integer :: ntlsu 1380 integer dimension(500) :: i1vrrt 1381 integer dimension(500) :: i2vrrt 1382 integer dimension(4800) :: iprtsu 1383 integer dimension(800) :: i1rtsu 1384 integer dimension(800) :: nrtsu 1385 integer dimension(800) :: i1vrsu 1386 integer dimension(800) :: i2vrsu 1387 integer dimension(800) :: ipvrsu 1388 double precision dimension(3,10) :: rfpt 1389 double precision dimension(6,10) :: gbpr 1390 double precision dimension(3,10) :: xrfax 1391 double precision dimension(3,10) :: yrfax 1392 double precision dimension(3,10) :: zrfax 1393 logical dimension(800) :: fxvr 1394 double precision :: eyel 1395 double precision :: eyvw 1396 double precision :: eyhb 1397 double precision :: eyvr 1398 double precision :: eysm 1399 double precision :: eysl 1400 double precision :: eyrg 1401 double precision :: eyslh 1402 double precision :: eyslp 1403 double precision :: eyab 1404 double precision :: eysmi 1405 double precision :: eyhbi 1406 double precision :: eyeli 1407 double precision :: eyvwi 1408 double precision dimension(800) :: gdeyvr 1409 double precision dimension(800) :: gdeyrg 1410 double precision dimension(800) :: gdeysl 1411 double precision dimension(60) :: gdeygb 1412 double precision :: wtey 1413 double precision :: wtrg 1414 integer dimension(800) :: iatvr 1415 integer dimension(800) :: ityvr 1416 integer dimension(800) :: iclvr 1417 integer dimension(800) :: iorvr 1418 integer dimension(800) :: imsvr1 1419 integer dimension(800) :: imsvr2 1420 integer dimension(2400) :: latms1 1421 integer dimension(2400) :: latms2 1422 integer dimension(800) :: iadvr1 1423 integer dimension(800) :: iadvr2 1424 integer dimension(800) :: ladvr 1425 integer dimension(800) :: idvr 1426 integer :: enysolct 1427 character dimension(800,3) :: nmvr 1428 double precision :: boxsize 1429 integer :: seed 1430 character*mxrs :: zimm 1431 integer :: itysol 1432 logical :: isolscl 1433 double precision dimension(100) :: rsstrg 1434 character dimension(35,4) :: rsnmcd 1435 character dimension(35) :: onltcd 1436 logical :: rndord 1437 integer :: upchswitch 1438 double precision :: bgsprob 1439 integer dimension(10) :: nvwml 1440 integer dimension(10) :: ivwml1 1441 integer dimension(10) :: n14ml 1442 integer dimension(10) :: i14ml1 1443 integer dimension(2600) :: ivwat1 1444 integer dimension(2600) :: ivwat2 1445 integer dimension(2600) :: i14at1 1446 integer dimension(2600) :: i14at2 1447 integer dimension(10400) :: lvwat1 1448 integer dimension(10400) :: lvwat2 1449 integer dimension(10400) :: l14at 1450 integer dimension(10400) :: ixatvw 1451 integer dimension(10400) :: ixat14 1452 double precision dimension(800) :: olvlvr 1453 double precision dimension(800) :: vlvr 1454 double precision dimension(800) :: axvr 1455 double precision :: beta 1456 double precision dimension(18,18) :: c_f 1457 double precision dimension(18,18) :: a_f 1458 double precision dimension(4,6) :: chb_f 1459 double precision dimension(4,6) :: ahb_f 1460 double precision dimension(19) :: e0to_f 1461 double precision dimension(19) :: sgto_f 1462 double precision dimension(19) :: rnto_f 1463 double precision :: plt_f 1464 double precision :: slp_f 1465 double precision :: cohb_f 887 1466 common /v_sol/ vdvol,asa,asap,asah 888 1467 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 943 1522 integer*4 intent(out) :: nham2 944 1523 real*8 intent(out) :: dham 945 real*8:: vdvol946 real*8:: asa947 real*8:: asap948 real*8:: asah949 real*8dimension(2600) :: cgat950 real*8dimension(2600) :: xbaat951 real*8dimension(2600) :: ybaat952 real*8dimension(2600) :: zbaat953 real*8dimension(2600) :: baat954 real*8dimension(2600) :: snbaat955 real*8dimension(2600) :: csbaat956 real*8dimension(2600) :: xtoat957 real*8dimension(2600) :: ytoat958 real*8dimension(2600) :: ztoat959 real*8dimension(2600) :: toat960 real*8dimension(2600) :: sntoat961 real*8dimension(2600) :: cstoat962 real*8dimension(2600) :: blat963 real*8dimension(2602) :: xat964 real*8dimension(2602) :: yat965 real*8dimension(2602) :: zat966 integer *4dimension(100,100) :: ijcont967 integer *4dimension(100) :: ind_alf1524 double precision :: vdvol 1525 double precision :: asa 1526 double precision :: asap 1527 double precision :: asah 1528 integer dimension(2600) :: cgat 1529 double precision dimension(2600) :: xbaat 1530 double precision dimension(2600) :: ybaat 1531 double precision dimension(2600) :: zbaat 1532 double precision dimension(2600) :: baat 1533 double precision dimension(2600) :: snbaat 1534 double precision dimension(2600) :: csbaat 1535 double precision dimension(2600) :: xtoat 1536 double precision dimension(2600) :: ytoat 1537 double precision dimension(2600) :: ztoat 1538 double precision dimension(2600) :: toat 1539 double precision dimension(2600) :: sntoat 1540 double precision dimension(2600) :: cstoat 1541 double precision dimension(2600) :: blat 1542 double precision dimension(2602) :: xat 1543 double precision dimension(2602) :: yat 1544 double precision dimension(2602) :: zat 1545 integer dimension(100,100) :: ijcont 1546 integer dimension(100) :: ind_alf 968 1547 logical dimension(18) :: do_s 969 1548 logical dimension(18) :: ac_s 970 1549 character dimension(500,4) :: nmrt 971 1550 character dimension(1000,3) :: nmvrrt 972 integer *4:: nvr973 real*8dimension(9,18) :: coef_sl974 real*8dimension(9,18) :: rad_vdw975 real*8dimension(100) :: surfres976 integer *4:: ntyhb977 integer *4dimension(100) :: ixtyhb978 integer *4dimension(100) :: nutyhb979 integer *4dimension(10,10) :: mmhb980 character dimension( 4,2600) :: nmat981 integer *4:: lunlib982 integer *4:: lunseq983 integer *4:: lunchg984 integer *4:: lunvar985 integer *4:: lunrst1551 integer :: nvr 1552 double precision dimension(9,18) :: coef_sl 1553 double precision dimension(9,18) :: rad_vdw 1554 double precision dimension(100) :: surfres 1555 integer :: ntyhb 1556 integer dimension(100) :: ixtyhb 1557 integer dimension(100) :: nutyhb 1558 integer dimension(10,10) :: mmhb 1559 character dimension(2600,4) :: nmat 1560 integer :: lunlib 1561 integer :: lunseq 1562 integer :: lunchg 1563 integer :: lunvar 1564 integer :: lunrst 986 1565 logical dimension(800) :: isrfvr 987 real*8dimension(500) :: pbrt988 real*8dimension(1000) :: vuvrrt989 real*8dimension(1000) :: dvvrrt990 integer *4dimension(2600) :: ityat991 integer *4dimension(2600) :: iowat992 integer *4dimension(2600) :: iyowat993 integer *4dimension(2600) :: nbdat994 integer *4dimension(3,2600) :: ibdat995 integer *4dimension(3,2600) :: iybdat996 integer *4dimension(2600) :: ixmsat997 real*8:: ehm998 real*8dimension(18) :: atpl999 real*8dimension(18) :: efel1000 real*8dimension(18) :: emin1001 real*8dimension(18) :: rmin1002 real*8dimension(4,6) :: chb_s1003 real*8dimension(4,6) :: ahb_s1004 real*8dimension(19) :: e0to_s1005 real*8dimension(19) :: sgto_s1006 real*8dimension(19) :: rnto_s1007 real*8:: eps_s1008 real*8dimension(2000,3) :: spoint1566 double precision dimension(500) :: pbrt 1567 double precision dimension(1000) :: vuvrrt 1568 double precision dimension(1000) :: dvvrrt 1569 integer dimension(2600) :: ityat 1570 integer dimension(2600) :: iowat 1571 integer dimension(2600) :: iyowat 1572 integer dimension(2600) :: nbdat 1573 integer dimension(3,2600) :: ibdat 1574 integer dimension(3,2600) :: iybdat 1575 integer dimension(2600) :: ixmsat 1576 double precision :: ehm 1577 double precision dimension(18) :: atpl 1578 double precision dimension(18) :: efel 1579 double precision dimension(18) :: emin 1580 double precision dimension(18) :: rmin 1581 double precision dimension(4,6) :: chb_s 1582 double precision dimension(4,6) :: ahb_s 1583 double precision dimension(19) :: e0to_s 1584 double precision dimension(19) :: sgto_s 1585 double precision dimension(19) :: rnto_s 1586 double precision :: eps_s 1587 double precision dimension(2000,3) :: spoint 1009 1588 logical dimension(18) :: do_f 1010 1589 logical dimension(18) :: ac_f … … 1014 1593 character*80 :: varfil 1015 1594 character*80 :: rstfil 1016 integer *4:: ntlml1017 integer *4dimension(10) :: irsml11018 integer *4dimension(10) :: irsml21019 integer *4dimension(10) :: ivrml11020 integer *4dimension(10) :: nvrml1021 integer *4dimension(10) :: imsml11022 integer *4dimension(10) :: nmsml1023 integer *4dimension(10) :: iadml11024 integer *4dimension(10) :: nadml1025 integer *4dimension(3,10) :: ixrfpt1026 integer *4dimension(2600) :: ixatp1027 integer *4:: ireg1028 real*8dimension(100) :: blath1029 real*8dimension(100) :: baath1030 real*8dimension(100) :: toath1031 real*8dimension(100) :: cgath1032 integer *4dimension(100,100) :: iref1033 integer *4:: nci1595 integer :: ntlml 1596 integer dimension(10) :: irsml1 1597 integer dimension(10) :: irsml2 1598 integer dimension(10) :: ivrml1 1599 integer dimension(10) :: nvrml 1600 integer dimension(10) :: imsml1 1601 integer dimension(10) :: nmsml 1602 integer dimension(10) :: iadml1 1603 integer dimension(10) :: nadml 1604 integer dimension(3,10) :: ixrfpt 1605 integer dimension(2600) :: ixatp 1606 integer :: ireg 1607 double precision dimension(100) :: blath 1608 double precision dimension(100) :: baath 1609 double precision dimension(100) :: toath 1610 double precision dimension(100) :: cgath 1611 integer dimension(100,100) :: iref 1612 integer :: nci 1034 1613 logical :: flex 1035 1614 logical :: tesgrd 1036 1615 logical :: sh2 1037 1616 logical :: epsd 1038 integer *4:: ientyp1039 real*8:: rgyh1040 real*8:: rgyp1041 integer *4:: idloa1042 integer *4:: idloz1043 integer *4:: idupa1044 integer *4:: idupz1617 integer :: ientyp 1618 double precision :: rgyh 1619 double precision :: rgyp 1620 integer :: idloa 1621 integer :: idloz 1622 integer :: idupa 1623 integer :: idupz 1045 1624 integer :: myrank 1046 1625 integer :: no … … 1049 1628 character dimension(100,4) :: nmath 1050 1629 character dimension(100,3) :: nmvrh 1051 integer *4dimension(100) :: ityath1052 integer *4dimension(100) :: iowath1053 integer *4dimension(100) :: iyowath1054 integer *4dimension(100) :: nbdath1055 integer *4dimension(3,100) :: ibdath1056 integer *4dimension(3,100) :: iybdath1057 integer *4dimension(100) :: ityvrh1058 integer *4dimension(100) :: iclvrh1059 integer *4dimension(100) :: iatvrh1630 integer dimension(100) :: ityath 1631 integer dimension(100) :: iowath 1632 integer dimension(100) :: iyowath 1633 integer dimension(100) :: nbdath 1634 integer dimension(3,100) :: ibdath 1635 integer dimension(3,100) :: iybdath 1636 integer dimension(100) :: ityvrh 1637 integer dimension(100) :: iclvrh 1638 integer dimension(100) :: iatvrh 1060 1639 character dimension(100,4) :: seq 1061 real*8dimension(2600) :: rvdw1062 real*8dimension(2600) :: sigma1063 real*8dimension(2600,3) :: gradan1064 integer *4dimension(18,18) :: ihbty1065 integer *4:: npnt1640 double precision dimension(2600) :: rvdw 1641 double precision dimension(2600) :: sigma 1642 double precision dimension(2600,3) :: gradan 1643 integer dimension(18,18) :: ihbty 1644 integer :: npnt 1066 1645 character dimension(10,80) :: nmml 1067 real*8dimension(18,18) :: cij1068 real*8dimension(18,18) :: aij1069 real*8dimension(18,18) :: a141070 real*8dimension(18,18) :: chb1071 real*8dimension(18,18) :: ahb1072 real*8dimension(19) :: e0to1073 real*8dimension(19) :: sgto1074 real*8dimension(19) :: rnto1075 real*8dimension(19) :: esnto1076 real*8:: conv1077 real*8:: plt1078 real*8:: slp1079 real*8:: cohb1080 integer *4dimension(100) :: iatrs11081 integer *4dimension(100) :: iatrs21082 integer *4dimension(100) :: ixatrs1083 integer *4dimension(100) :: ivrrs11084 integer *4dimension(100) :: nvrrs1085 integer *4:: ntlrt1086 integer *4:: ntlsu1087 integer *4dimension(500) :: i1vrrt1088 integer *4dimension(500) :: i2vrrt1089 integer *4dimension(4800) :: iprtsu1090 integer *4dimension(800) :: i1rtsu1091 integer *4dimension(800) :: nrtsu1092 integer *4dimension(800) :: i1vrsu1093 integer *4dimension(800) :: i2vrsu1094 integer *4dimension(800) :: ipvrsu1095 real*8dimension(3,10) :: rfpt1096 real*8dimension(6,10) :: gbpr1097 real*8dimension(3,10) :: xrfax1098 real*8dimension(3,10) :: yrfax1099 real*8dimension(3,10) :: zrfax1646 double precision dimension(18,18) :: cij 1647 double precision dimension(18,18) :: aij 1648 double precision dimension(18,18) :: a14 1649 double precision dimension(18,18) :: chb 1650 double precision dimension(18,18) :: ahb 1651 double precision dimension(19) :: e0to 1652 double precision dimension(19) :: sgto 1653 double precision dimension(19) :: rnto 1654 double precision dimension(19) :: esnto 1655 double precision :: conv 1656 double precision :: plt 1657 double precision :: slp 1658 double precision :: cohb 1659 integer dimension(100) :: iatrs1 1660 integer dimension(100) :: iatrs2 1661 integer dimension(100) :: ixatrs 1662 integer dimension(100) :: ivrrs1 1663 integer dimension(100) :: nvrrs 1664 integer :: ntlrt 1665 integer :: ntlsu 1666 integer dimension(500) :: i1vrrt 1667 integer dimension(500) :: i2vrrt 1668 integer dimension(4800) :: iprtsu 1669 integer dimension(800) :: i1rtsu 1670 integer dimension(800) :: nrtsu 1671 integer dimension(800) :: i1vrsu 1672 integer dimension(800) :: i2vrsu 1673 integer dimension(800) :: ipvrsu 1674 double precision dimension(3,10) :: rfpt 1675 double precision dimension(6,10) :: gbpr 1676 double precision dimension(3,10) :: xrfax 1677 double precision dimension(3,10) :: yrfax 1678 double precision dimension(3,10) :: zrfax 1100 1679 logical dimension(800) :: fxvr 1101 real*8:: eyel1102 real*8:: eyvw1103 real*8:: eyhb1104 real*8:: eyvr1105 real*8:: eysm1106 real*8:: eysl1107 real*8:: eyrg1108 real*8:: eyslh1109 real*8:: eyslp1110 real*8:: eyab1111 real*8:: eysmi1112 real*8:: eyhbi1113 real*8:: eyeli1114 real*8:: eyvwi1115 real*8dimension(800) :: gdeyvr1116 real*8dimension(800) :: gdeyrg1117 real*8dimension(800) :: gdeysl1118 real*8dimension(60) :: gdeygb1119 real*8:: wtey1120 real*8:: wtrg1121 integer *4dimension(800) :: iatvr1122 integer *4dimension(800) :: ityvr1123 integer *4dimension(800) :: iclvr1124 integer *4dimension(800) :: iorvr1125 integer *4dimension(800) :: imsvr11126 integer *4dimension(800) :: imsvr21127 integer *4dimension(2400) :: latms11128 integer *4dimension(2400) :: latms21129 integer *4dimension(800) :: iadvr11130 integer *4dimension(800) :: iadvr21131 integer *4dimension(800) :: ladvr1132 integer *4dimension(800) :: idvr1680 double precision :: eyel 1681 double precision :: eyvw 1682 double precision :: eyhb 1683 double precision :: eyvr 1684 double precision :: eysm 1685 double precision :: eysl 1686 double precision :: eyrg 1687 double precision :: eyslh 1688 double precision :: eyslp 1689 double precision :: eyab 1690 double precision :: eysmi 1691 double precision :: eyhbi 1692 double precision :: eyeli 1693 double precision :: eyvwi 1694 double precision dimension(800) :: gdeyvr 1695 double precision dimension(800) :: gdeyrg 1696 double precision dimension(800) :: gdeysl 1697 double precision dimension(60) :: gdeygb 1698 double precision :: wtey 1699 double precision :: wtrg 1700 integer dimension(800) :: iatvr 1701 integer dimension(800) :: ityvr 1702 integer dimension(800) :: iclvr 1703 integer dimension(800) :: iorvr 1704 integer dimension(800) :: imsvr1 1705 integer dimension(800) :: imsvr2 1706 integer dimension(2400) :: latms1 1707 integer dimension(2400) :: latms2 1708 integer dimension(800) :: iadvr1 1709 integer dimension(800) :: iadvr2 1710 integer dimension(800) :: ladvr 1711 integer dimension(800) :: idvr 1133 1712 integer :: enysolct 1134 character dimension( 3,800) :: nmvr1135 real*8:: boxsize1713 character dimension(800,3) :: nmvr 1714 double precision :: boxsize 1136 1715 integer :: seed 1137 character* 100:: zimm1138 integer *4:: itysol1716 character*mxrs :: zimm 1717 integer :: itysol 1139 1718 logical :: isolscl 1140 real*8dimension(100) :: rsstrg1719 double precision dimension(100) :: rsstrg 1141 1720 character dimension(35,4) :: rsnmcd 1142 1721 character dimension(35) :: onltcd … … 1144 1723 integer :: upchswitch 1145 1724 double precision :: bgsprob 1146 integer *4dimension(10) :: nvwml1147 integer *4dimension(10) :: ivwml11148 integer *4dimension(10) :: n14ml1149 integer *4dimension(10) :: i14ml11150 integer *4dimension(2600) :: ivwat11151 integer *4dimension(2600) :: ivwat21152 integer *4dimension(2600) :: i14at11153 integer *4dimension(2600) :: i14at21154 integer *4dimension(10400) :: lvwat11155 integer *4dimension(10400) :: lvwat21156 integer *4dimension(10400) :: l14at1157 integer *4dimension(10400) :: ixatvw1158 integer *4dimension(10400) :: ixat141159 real*8dimension(800) :: olvlvr1160 real*8dimension(800) :: vlvr1161 real*8dimension(800) :: axvr1162 real*8:: beta1163 real*8dimension(18,18) :: c_f1164 real*8dimension(18,18) :: a_f1165 real*8dimension(4,6) :: chb_f1166 real*8dimension(4,6) :: ahb_f1167 real*8dimension(19) :: e0to_f1168 real*8dimension(19) :: sgto_f1169 real*8dimension(19) :: rnto_f1170 real*8:: plt_f1171 real*8:: slp_f1172 real*8:: cohb_f1725 integer dimension(10) :: nvwml 1726 integer dimension(10) :: ivwml1 1727 integer dimension(10) :: n14ml 1728 integer dimension(10) :: i14ml1 1729 integer dimension(2600) :: ivwat1 1730 integer dimension(2600) :: ivwat2 1731 integer dimension(2600) :: i14at1 1732 integer dimension(2600) :: i14at2 1733 integer dimension(10400) :: lvwat1 1734 integer dimension(10400) :: lvwat2 1735 integer dimension(10400) :: l14at 1736 integer dimension(10400) :: ixatvw 1737 integer dimension(10400) :: ixat14 1738 double precision dimension(800) :: olvlvr 1739 double precision dimension(800) :: vlvr 1740 double precision dimension(800) :: axvr 1741 double precision :: beta 1742 double precision dimension(18,18) :: c_f 1743 double precision dimension(18,18) :: a_f 1744 double precision dimension(4,6) :: chb_f 1745 double precision dimension(4,6) :: ahb_f 1746 double precision dimension(19) :: e0to_f 1747 double precision dimension(19) :: sgto_f 1748 double precision dimension(19) :: rnto_f 1749 double precision :: plt_f 1750 double precision :: slp_f 1751 double precision :: cohb_f 1173 1752 common /v_sol/ vdvol,asa,asap,asah 1174 1753 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 1229 1808 integer*4 intent(out) :: mhb 1230 1809 integer*4 :: ipr 1231 real*8:: vdvol1232 real*8:: asa1233 real*8:: asap1234 real*8:: asah1235 real*8dimension(2600) :: cgat1236 real*8dimension(2600) :: xbaat1237 real*8dimension(2600) :: ybaat1238 real*8dimension(2600) :: zbaat1239 real*8dimension(2600) :: baat1240 real*8dimension(2600) :: snbaat1241 real*8dimension(2600) :: csbaat1242 real*8dimension(2600) :: xtoat1243 real*8dimension(2600) :: ytoat1244 real*8dimension(2600) :: ztoat1245 real*8dimension(2600) :: toat1246 real*8dimension(2600) :: sntoat1247 real*8dimension(2600) :: cstoat1248 real*8dimension(2600) :: blat1249 real*8dimension(2602) :: xat1250 real*8dimension(2602) :: yat1251 real*8dimension(2602) :: zat1252 integer *4dimension(100,100) :: ijcont1253 integer *4dimension(100) :: ind_alf1810 double precision :: vdvol 1811 double precision :: asa 1812 double precision :: asap 1813 double precision :: asah 1814 integer dimension(2600) :: cgat 1815 double precision dimension(2600) :: xbaat 1816 double precision dimension(2600) :: ybaat 1817 double precision dimension(2600) :: zbaat 1818 double precision dimension(2600) :: baat 1819 double precision dimension(2600) :: snbaat 1820 double precision dimension(2600) :: csbaat 1821 double precision dimension(2600) :: xtoat 1822 double precision dimension(2600) :: ytoat 1823 double precision dimension(2600) :: ztoat 1824 double precision dimension(2600) :: toat 1825 double precision dimension(2600) :: sntoat 1826 double precision dimension(2600) :: cstoat 1827 double precision dimension(2600) :: blat 1828 double precision dimension(2602) :: xat 1829 double precision dimension(2602) :: yat 1830 double precision dimension(2602) :: zat 1831 integer dimension(100,100) :: ijcont 1832 integer dimension(100) :: ind_alf 1254 1833 logical dimension(18) :: do_s 1255 1834 logical dimension(18) :: ac_s 1256 1835 character dimension(500,4) :: nmrt 1257 1836 character dimension(1000,3) :: nmvrrt 1258 integer *4:: nvr1259 real*8dimension(9,18) :: coef_sl1260 real*8dimension(9,18) :: rad_vdw1261 real*8dimension(100) :: surfres1262 integer *4:: ntyhb1263 integer *4dimension(100) :: ixtyhb1264 integer *4dimension(100) :: nutyhb1265 integer *4dimension(10,10) :: mmhb1266 character dimension( 4,2600) :: nmat1267 integer *4:: lunlib1268 integer *4:: lunseq1269 integer *4:: lunchg1270 integer *4:: lunvar1271 integer *4:: lunrst1837 integer :: nvr 1838 double precision dimension(9,18) :: coef_sl 1839 double precision dimension(9,18) :: rad_vdw 1840 double precision dimension(100) :: surfres 1841 integer :: ntyhb 1842 integer dimension(100) :: ixtyhb 1843 integer dimension(100) :: nutyhb 1844 integer dimension(10,10) :: mmhb 1845 character dimension(2600,4) :: nmat 1846 integer :: lunlib 1847 integer :: lunseq 1848 integer :: lunchg 1849 integer :: lunvar 1850 integer :: lunrst 1272 1851 logical dimension(800) :: isrfvr 1273 real*8dimension(500) :: pbrt1274 real*8dimension(1000) :: vuvrrt1275 real*8dimension(1000) :: dvvrrt1276 integer *4dimension(2600) :: ityat1277 integer *4dimension(2600) :: iowat1278 integer *4dimension(2600) :: iyowat1279 integer *4dimension(2600) :: nbdat1280 integer *4dimension(3,2600) :: ibdat1281 integer *4dimension(3,2600) :: iybdat1282 integer *4dimension(2600) :: ixmsat1283 real*8:: ehm1284 real*8dimension(18) :: atpl1285 real*8dimension(18) :: efel1286 real*8dimension(18) :: emin1287 real*8dimension(18) :: rmin1288 real*8dimension(4,6) :: chb_s1289 real*8dimension(4,6) :: ahb_s1290 real*8dimension(19) :: e0to_s1291 real*8dimension(19) :: sgto_s1292 real*8dimension(19) :: rnto_s1293 real*8:: eps_s1294 real*8dimension(2000,3) :: spoint1852 double precision dimension(500) :: pbrt 1853 double precision dimension(1000) :: vuvrrt 1854 double precision dimension(1000) :: dvvrrt 1855 integer dimension(2600) :: ityat 1856 integer dimension(2600) :: iowat 1857 integer dimension(2600) :: iyowat 1858 integer dimension(2600) :: nbdat 1859 integer dimension(3,2600) :: ibdat 1860 integer dimension(3,2600) :: iybdat 1861 integer dimension(2600) :: ixmsat 1862 double precision :: ehm 1863 double precision dimension(18) :: atpl 1864 double precision dimension(18) :: efel 1865 double precision dimension(18) :: emin 1866 double precision dimension(18) :: rmin 1867 double precision dimension(4,6) :: chb_s 1868 double precision dimension(4,6) :: ahb_s 1869 double precision dimension(19) :: e0to_s 1870 double precision dimension(19) :: sgto_s 1871 double precision dimension(19) :: rnto_s 1872 double precision :: eps_s 1873 double precision dimension(2000,3) :: spoint 1295 1874 logical dimension(18) :: do_f 1296 1875 logical dimension(18) :: ac_f … … 1300 1879 character*80 :: varfil 1301 1880 character*80 :: rstfil 1302 integer *4:: ntlml1303 integer *4dimension(10) :: irsml11304 integer *4dimension(10) :: irsml21305 integer *4dimension(10) :: ivrml11306 integer *4dimension(10) :: nvrml1307 integer *4dimension(10) :: imsml11308 integer *4dimension(10) :: nmsml1309 integer *4dimension(10) :: iadml11310 integer *4dimension(10) :: nadml1311 integer *4dimension(3,10) :: ixrfpt1312 integer *4dimension(2600) :: ixatp1313 integer *4:: ireg1314 real*8dimension(100) :: blath1315 real*8dimension(100) :: baath1316 real*8dimension(100) :: toath1317 real*8dimension(100) :: cgath1318 integer *4dimension(100,100) :: iref1319 integer *4:: nci1881 integer :: ntlml 1882 integer dimension(10) :: irsml1 1883 integer dimension(10) :: irsml2 1884 integer dimension(10) :: ivrml1 1885 integer dimension(10) :: nvrml 1886 integer dimension(10) :: imsml1 1887 integer dimension(10) :: nmsml 1888 integer dimension(10) :: iadml1 1889 integer dimension(10) :: nadml 1890 integer dimension(3,10) :: ixrfpt 1891 integer dimension(2600) :: ixatp 1892 integer :: ireg 1893 double precision dimension(100) :: blath 1894 double precision dimension(100) :: baath 1895 double precision dimension(100) :: toath 1896 double precision dimension(100) :: cgath 1897 integer dimension(100,100) :: iref 1898 integer :: nci 1320 1899 logical :: flex 1321 1900 logical :: tesgrd 1322 1901 logical :: sh2 1323 1902 logical :: epsd 1324 integer *4:: ientyp1325 real*8:: rgyh1326 real*8:: rgyp1327 integer *4:: idloa1328 integer *4:: idloz1329 integer *4:: idupa1330 integer *4:: idupz1903 integer :: ientyp 1904 double precision :: rgyh 1905 double precision :: rgyp 1906 integer :: idloa 1907 integer :: idloz 1908 integer :: idupa 1909 integer :: idupz 1331 1910 integer :: myrank 1332 1911 integer :: no … … 1335 1914 character dimension(100,4) :: nmath 1336 1915 character dimension(100,3) :: nmvrh 1337 integer *4dimension(100) :: ityath1338 integer *4dimension(100) :: iowath1339 integer *4dimension(100) :: iyowath1340 integer *4dimension(100) :: nbdath1341 integer *4dimension(3,100) :: ibdath1342 integer *4dimension(3,100) :: iybdath1343 integer *4dimension(100) :: ityvrh1344 integer *4dimension(100) :: iclvrh1345 integer *4dimension(100) :: iatvrh1916 integer dimension(100) :: ityath 1917 integer dimension(100) :: iowath 1918 integer dimension(100) :: iyowath 1919 integer dimension(100) :: nbdath 1920 integer dimension(3,100) :: ibdath 1921 integer dimension(3,100) :: iybdath 1922 integer dimension(100) :: ityvrh 1923 integer dimension(100) :: iclvrh 1924 integer dimension(100) :: iatvrh 1346 1925 character dimension(100,4) :: seq 1347 real*8dimension(2600) :: rvdw1348 real*8dimension(2600) :: sigma1349 real*8dimension(2600,3) :: gradan1350 integer *4dimension(18,18) :: ihbty1351 integer *4:: npnt1926 double precision dimension(2600) :: rvdw 1927 double precision dimension(2600) :: sigma 1928 double precision dimension(2600,3) :: gradan 1929 integer dimension(18,18) :: ihbty 1930 integer :: npnt 1352 1931 character dimension(10,80) :: nmml 1353 real*8dimension(18,18) :: cij1354 real*8dimension(18,18) :: aij1355 real*8dimension(18,18) :: a141356 real*8dimension(18,18) :: chb1357 real*8dimension(18,18) :: ahb1358 real*8dimension(19) :: e0to1359 real*8dimension(19) :: sgto1360 real*8dimension(19) :: rnto1361 real*8dimension(19) :: esnto1362 real*8:: conv1363 real*8:: plt1364 real*8:: slp1365 real*8:: cohb1366 integer *4dimension(100) :: iatrs11367 integer *4dimension(100) :: iatrs21368 integer *4dimension(100) :: ixatrs1369 integer *4dimension(100) :: ivrrs11370 integer *4dimension(100) :: nvrrs1371 integer *4:: ntlrt1372 integer *4:: ntlsu1373 integer *4dimension(500) :: i1vrrt1374 integer *4dimension(500) :: i2vrrt1375 integer *4dimension(4800) :: iprtsu1376 integer *4dimension(800) :: i1rtsu1377 integer *4dimension(800) :: nrtsu1378 integer *4dimension(800) :: i1vrsu1379 integer *4dimension(800) :: i2vrsu1380 integer *4dimension(800) :: ipvrsu1381 real*8dimension(3,10) :: rfpt1382 real*8dimension(6,10) :: gbpr1383 real*8dimension(3,10) :: xrfax1384 real*8dimension(3,10) :: yrfax1385 real*8dimension(3,10) :: zrfax1932 double precision dimension(18,18) :: cij 1933 double precision dimension(18,18) :: aij 1934 double precision dimension(18,18) :: a14 1935 double precision dimension(18,18) :: chb 1936 double precision dimension(18,18) :: ahb 1937 double precision dimension(19) :: e0to 1938 double precision dimension(19) :: sgto 1939 double precision dimension(19) :: rnto 1940 double precision dimension(19) :: esnto 1941 double precision :: conv 1942 double precision :: plt 1943 double precision :: slp 1944 double precision :: cohb 1945 integer dimension(100) :: iatrs1 1946 integer dimension(100) :: iatrs2 1947 integer dimension(100) :: ixatrs 1948 integer dimension(100) :: ivrrs1 1949 integer dimension(100) :: nvrrs 1950 integer :: ntlrt 1951 integer :: ntlsu 1952 integer dimension(500) :: i1vrrt 1953 integer dimension(500) :: i2vrrt 1954 integer dimension(4800) :: iprtsu 1955 integer dimension(800) :: i1rtsu 1956 integer dimension(800) :: nrtsu 1957 integer dimension(800) :: i1vrsu 1958 integer dimension(800) :: i2vrsu 1959 integer dimension(800) :: ipvrsu 1960 double precision dimension(3,10) :: rfpt 1961 double precision dimension(6,10) :: gbpr 1962 double precision dimension(3,10) :: xrfax 1963 double precision dimension(3,10) :: yrfax 1964 double precision dimension(3,10) :: zrfax 1386 1965 logical dimension(800) :: fxvr 1387 real*8:: eyel1388 real*8:: eyvw1389 real*8:: eyhb1390 real*8:: eyvr1391 real*8:: eysm1392 real*8:: eysl1393 real*8:: eyrg1394 real*8:: eyslh1395 real*8:: eyslp1396 real*8:: eyab1397 real*8:: eysmi1398 real*8:: eyhbi1399 real*8:: eyeli1400 real*8:: eyvwi1401 real*8dimension(800) :: gdeyvr1402 real*8dimension(800) :: gdeyrg1403 real*8dimension(800) :: gdeysl1404 real*8dimension(60) :: gdeygb1405 real*8:: wtey1406 real*8:: wtrg1407 integer *4dimension(800) :: iatvr1408 integer *4dimension(800) :: ityvr1409 integer *4dimension(800) :: iclvr1410 integer *4dimension(800) :: iorvr1411 integer *4dimension(800) :: imsvr11412 integer *4dimension(800) :: imsvr21413 integer *4dimension(2400) :: latms11414 integer *4dimension(2400) :: latms21415 integer *4dimension(800) :: iadvr11416 integer *4dimension(800) :: iadvr21417 integer *4dimension(800) :: ladvr1418 integer *4dimension(800) :: idvr1966 double precision :: eyel 1967 double precision :: eyvw 1968 double precision :: eyhb 1969 double precision :: eyvr 1970 double precision :: eysm 1971 double precision :: eysl 1972 double precision :: eyrg 1973 double precision :: eyslh 1974 double precision :: eyslp 1975 double precision :: eyab 1976 double precision :: eysmi 1977 double precision :: eyhbi 1978 double precision :: eyeli 1979 double precision :: eyvwi 1980 double precision dimension(800) :: gdeyvr 1981 double precision dimension(800) :: gdeyrg 1982 double precision dimension(800) :: gdeysl 1983 double precision dimension(60) :: gdeygb 1984 double precision :: wtey 1985 double precision :: wtrg 1986 integer dimension(800) :: iatvr 1987 integer dimension(800) :: ityvr 1988 integer dimension(800) :: iclvr 1989 integer dimension(800) :: iorvr 1990 integer dimension(800) :: imsvr1 1991 integer dimension(800) :: imsvr2 1992 integer dimension(2400) :: latms1 1993 integer dimension(2400) :: latms2 1994 integer dimension(800) :: iadvr1 1995 integer dimension(800) :: iadvr2 1996 integer dimension(800) :: ladvr 1997 integer dimension(800) :: idvr 1419 1998 integer :: enysolct 1420 character dimension( 3,800) :: nmvr1421 real*8:: boxsize1999 character dimension(800,3) :: nmvr 2000 double precision :: boxsize 1422 2001 integer :: seed 1423 character* 100:: zimm1424 integer *4:: itysol2002 character*mxrs :: zimm 2003 integer :: itysol 1425 2004 logical :: isolscl 1426 real*8dimension(100) :: rsstrg2005 double precision dimension(100) :: rsstrg 1427 2006 character dimension(35,4) :: rsnmcd 1428 2007 character dimension(35) :: onltcd … … 1430 2009 integer :: upchswitch 1431 2010 double precision :: bgsprob 1432 integer *4dimension(10) :: nvwml1433 integer *4dimension(10) :: ivwml11434 integer *4dimension(10) :: n14ml1435 integer *4dimension(10) :: i14ml11436 integer *4dimension(2600) :: ivwat11437 integer *4dimension(2600) :: ivwat21438 integer *4dimension(2600) :: i14at11439 integer *4dimension(2600) :: i14at21440 integer *4dimension(10400) :: lvwat11441 integer *4dimension(10400) :: lvwat21442 integer *4dimension(10400) :: l14at1443 integer *4dimension(10400) :: ixatvw1444 integer *4dimension(10400) :: ixat141445 real*8dimension(800) :: olvlvr1446 real*8dimension(800) :: vlvr1447 real*8dimension(800) :: axvr1448 real*8:: beta1449 real*8dimension(18,18) :: c_f1450 real*8dimension(18,18) :: a_f1451 real*8dimension(4,6) :: chb_f1452 real*8dimension(4,6) :: ahb_f1453 real*8dimension(19) :: e0to_f1454 real*8dimension(19) :: sgto_f1455 real*8dimension(19) :: rnto_f1456 real*8:: plt_f1457 real*8:: slp_f1458 real*8:: cohb_f2011 integer dimension(10) :: nvwml 2012 integer dimension(10) :: ivwml1 2013 integer dimension(10) :: n14ml 2014 integer dimension(10) :: i14ml1 2015 integer dimension(2600) :: ivwat1 2016 integer dimension(2600) :: ivwat2 2017 integer dimension(2600) :: i14at1 2018 integer dimension(2600) :: i14at2 2019 integer dimension(10400) :: lvwat1 2020 integer dimension(10400) :: lvwat2 2021 integer dimension(10400) :: l14at 2022 integer dimension(10400) :: ixatvw 2023 integer dimension(10400) :: ixat14 2024 double precision dimension(800) :: olvlvr 2025 double precision dimension(800) :: vlvr 2026 double precision dimension(800) :: axvr 2027 double precision :: beta 2028 double precision dimension(18,18) :: c_f 2029 double precision dimension(18,18) :: a_f 2030 double precision dimension(4,6) :: chb_f 2031 double precision dimension(4,6) :: ahb_f 2032 double precision dimension(19) :: e0to_f 2033 double precision dimension(19) :: sgto_f 2034 double precision dimension(19) :: rnto_f 2035 double precision :: plt_f 2036 double precision :: slp_f 2037 double precision :: cohb_f 1459 2038 common /v_sol/ vdvol,asa,asap,asah 1460 2039 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 1513 2092 subroutine interhbond(mhb) ! in :smmp:hbond.f 1514 2093 integer*4 intent(out) :: mhb 1515 real*8:: vdvol1516 real*8:: asa1517 real*8:: asap1518 real*8:: asah1519 real*8dimension(2600) :: cgat1520 real*8dimension(2600) :: xbaat1521 real*8dimension(2600) :: ybaat1522 real*8dimension(2600) :: zbaat1523 real*8dimension(2600) :: baat1524 real*8dimension(2600) :: snbaat1525 real*8dimension(2600) :: csbaat1526 real*8dimension(2600) :: xtoat1527 real*8dimension(2600) :: ytoat1528 real*8dimension(2600) :: ztoat1529 real*8dimension(2600) :: toat1530 real*8dimension(2600) :: sntoat1531 real*8dimension(2600) :: cstoat1532 real*8dimension(2600) :: blat1533 real*8dimension(2602) :: xat1534 real*8dimension(2602) :: yat1535 real*8dimension(2602) :: zat1536 integer *4dimension(100,100) :: ijcont1537 integer *4dimension(100) :: ind_alf2094 double precision :: vdvol 2095 double precision :: asa 2096 double precision :: asap 2097 double precision :: asah 2098 integer dimension(2600) :: cgat 2099 double precision dimension(2600) :: xbaat 2100 double precision dimension(2600) :: ybaat 2101 double precision dimension(2600) :: zbaat 2102 double precision dimension(2600) :: baat 2103 double precision dimension(2600) :: snbaat 2104 double precision dimension(2600) :: csbaat 2105 double precision dimension(2600) :: xtoat 2106 double precision dimension(2600) :: ytoat 2107 double precision dimension(2600) :: ztoat 2108 double precision dimension(2600) :: toat 2109 double precision dimension(2600) :: sntoat 2110 double precision dimension(2600) :: cstoat 2111 double precision dimension(2600) :: blat 2112 double precision dimension(2602) :: xat 2113 double precision dimension(2602) :: yat 2114 double precision dimension(2602) :: zat 2115 integer dimension(100,100) :: ijcont 2116 integer dimension(100) :: ind_alf 1538 2117 logical dimension(18) :: do_s 1539 2118 logical dimension(18) :: ac_s 1540 2119 character dimension(500,4) :: nmrt 1541 2120 character dimension(1000,3) :: nmvrrt 1542 integer *4:: nvr1543 real*8dimension(9,18) :: coef_sl1544 real*8dimension(9,18) :: rad_vdw1545 real*8dimension(100) :: surfres1546 integer *4:: ntyhb1547 integer *4dimension(100) :: ixtyhb1548 integer *4dimension(100) :: nutyhb1549 integer *4dimension(10,10) :: mmhb1550 character dimension( 4,2600) :: nmat1551 integer *4:: lunlib1552 integer *4:: lunseq1553 integer *4:: lunchg1554 integer *4:: lunvar1555 integer *4:: lunrst2121 integer :: nvr 2122 double precision dimension(9,18) :: coef_sl 2123 double precision dimension(9,18) :: rad_vdw 2124 double precision dimension(100) :: surfres 2125 integer :: ntyhb 2126 integer dimension(100) :: ixtyhb 2127 integer dimension(100) :: nutyhb 2128 integer dimension(10,10) :: mmhb 2129 character dimension(2600,4) :: nmat 2130 integer :: lunlib 2131 integer :: lunseq 2132 integer :: lunchg 2133 integer :: lunvar 2134 integer :: lunrst 1556 2135 logical dimension(800) :: isrfvr 1557 real*8dimension(500) :: pbrt1558 real*8dimension(1000) :: vuvrrt1559 real*8dimension(1000) :: dvvrrt1560 integer *4dimension(2600) :: ityat1561 integer *4dimension(2600) :: iowat1562 integer *4dimension(2600) :: iyowat1563 integer *4dimension(2600) :: nbdat1564 integer *4dimension(3,2600) :: ibdat1565 integer *4dimension(3,2600) :: iybdat1566 integer *4dimension(2600) :: ixmsat1567 real*8:: ehm1568 real*8dimension(18) :: atpl1569 real*8dimension(18) :: efel1570 real*8dimension(18) :: emin1571 real*8dimension(18) :: rmin1572 real*8dimension(4,6) :: chb_s1573 real*8dimension(4,6) :: ahb_s1574 real*8dimension(19) :: e0to_s1575 real*8dimension(19) :: sgto_s1576 real*8dimension(19) :: rnto_s1577 real*8:: eps_s1578 real*8dimension(2000,3) :: spoint2136 double precision dimension(500) :: pbrt 2137 double precision dimension(1000) :: vuvrrt 2138 double precision dimension(1000) :: dvvrrt 2139 integer dimension(2600) :: ityat 2140 integer dimension(2600) :: iowat 2141 integer dimension(2600) :: iyowat 2142 integer dimension(2600) :: nbdat 2143 integer dimension(3,2600) :: ibdat 2144 integer dimension(3,2600) :: iybdat 2145 integer dimension(2600) :: ixmsat 2146 double precision :: ehm 2147 double precision dimension(18) :: atpl 2148 double precision dimension(18) :: efel 2149 double precision dimension(18) :: emin 2150 double precision dimension(18) :: rmin 2151 double precision dimension(4,6) :: chb_s 2152 double precision dimension(4,6) :: ahb_s 2153 double precision dimension(19) :: e0to_s 2154 double precision dimension(19) :: sgto_s 2155 double precision dimension(19) :: rnto_s 2156 double precision :: eps_s 2157 double precision dimension(2000,3) :: spoint 1579 2158 logical dimension(18) :: do_f 1580 2159 logical dimension(18) :: ac_f … … 1584 2163 character*80 :: varfil 1585 2164 character*80 :: rstfil 1586 integer *4:: ntlml1587 integer *4dimension(10) :: irsml11588 integer *4dimension(10) :: irsml21589 integer *4dimension(10) :: ivrml11590 integer *4dimension(10) :: nvrml1591 integer *4dimension(10) :: imsml11592 integer *4dimension(10) :: nmsml1593 integer *4dimension(10) :: iadml11594 integer *4dimension(10) :: nadml1595 integer *4dimension(3,10) :: ixrfpt1596 integer *4dimension(2600) :: ixatp1597 integer *4:: ireg1598 real*8dimension(100) :: blath1599 real*8dimension(100) :: baath1600 real*8dimension(100) :: toath1601 real*8dimension(100) :: cgath1602 integer *4dimension(100,100) :: iref1603 integer *4:: nci2165 integer :: ntlml 2166 integer dimension(10) :: irsml1 2167 integer dimension(10) :: irsml2 2168 integer dimension(10) :: ivrml1 2169 integer dimension(10) :: nvrml 2170 integer dimension(10) :: imsml1 2171 integer dimension(10) :: nmsml 2172 integer dimension(10) :: iadml1 2173 integer dimension(10) :: nadml 2174 integer dimension(3,10) :: ixrfpt 2175 integer dimension(2600) :: ixatp 2176 integer :: ireg 2177 double precision dimension(100) :: blath 2178 double precision dimension(100) :: baath 2179 double precision dimension(100) :: toath 2180 double precision dimension(100) :: cgath 2181 integer dimension(100,100) :: iref 2182 integer :: nci 1604 2183 logical :: flex 1605 2184 logical :: tesgrd 1606 2185 logical :: sh2 1607 2186 logical :: epsd 1608 integer *4:: ientyp1609 real*8:: rgyh1610 real*8:: rgyp1611 integer *4:: idloa1612 integer *4:: idloz1613 integer *4:: idupa1614 integer *4:: idupz2187 integer :: ientyp 2188 double precision :: rgyh 2189 double precision :: rgyp 2190 integer :: idloa 2191 integer :: idloz 2192 integer :: idupa 2193 integer :: idupz 1615 2194 integer :: myrank 1616 2195 integer :: no … … 1619 2198 character dimension(100,4) :: nmath 1620 2199 character dimension(100,3) :: nmvrh 1621 integer *4dimension(100) :: ityath1622 integer *4dimension(100) :: iowath1623 integer *4dimension(100) :: iyowath1624 integer *4dimension(100) :: nbdath1625 integer *4dimension(3,100) :: ibdath1626 integer *4dimension(3,100) :: iybdath1627 integer *4dimension(100) :: ityvrh1628 integer *4dimension(100) :: iclvrh1629 integer *4dimension(100) :: iatvrh2200 integer dimension(100) :: ityath 2201 integer dimension(100) :: iowath 2202 integer dimension(100) :: iyowath 2203 integer dimension(100) :: nbdath 2204 integer dimension(3,100) :: ibdath 2205 integer dimension(3,100) :: iybdath 2206 integer dimension(100) :: ityvrh 2207 integer dimension(100) :: iclvrh 2208 integer dimension(100) :: iatvrh 1630 2209 character dimension(100,4) :: seq 1631 real*8dimension(2600) :: rvdw1632 real*8dimension(2600) :: sigma1633 real*8dimension(2600,3) :: gradan1634 integer *4dimension(18,18) :: ihbty1635 integer *4:: npnt2210 double precision dimension(2600) :: rvdw 2211 double precision dimension(2600) :: sigma 2212 double precision dimension(2600,3) :: gradan 2213 integer dimension(18,18) :: ihbty 2214 integer :: npnt 1636 2215 character dimension(10,80) :: nmml 1637 real*8dimension(18,18) :: cij1638 real*8dimension(18,18) :: aij1639 real*8dimension(18,18) :: a141640 real*8dimension(18,18) :: chb1641 real*8dimension(18,18) :: ahb1642 real*8dimension(19) :: e0to1643 real*8dimension(19) :: sgto1644 real*8dimension(19) :: rnto1645 real*8dimension(19) :: esnto1646 real*8:: conv1647 real*8:: plt1648 real*8:: slp1649 real*8:: cohb1650 integer *4dimension(100) :: iatrs11651 integer *4dimension(100) :: iatrs21652 integer *4dimension(100) :: ixatrs1653 integer *4dimension(100) :: ivrrs11654 integer *4dimension(100) :: nvrrs1655 integer *4:: ntlrt1656 integer *4:: ntlsu1657 integer *4dimension(500) :: i1vrrt1658 integer *4dimension(500) :: i2vrrt1659 integer *4dimension(4800) :: iprtsu1660 integer *4dimension(800) :: i1rtsu1661 integer *4dimension(800) :: nrtsu1662 integer *4dimension(800) :: i1vrsu1663 integer *4dimension(800) :: i2vrsu1664 integer *4dimension(800) :: ipvrsu1665 real*8dimension(3,10) :: rfpt1666 real*8dimension(6,10) :: gbpr1667 real*8dimension(3,10) :: xrfax1668 real*8dimension(3,10) :: yrfax1669 real*8dimension(3,10) :: zrfax2216 double precision dimension(18,18) :: cij 2217 double precision dimension(18,18) :: aij 2218 double precision dimension(18,18) :: a14 2219 double precision dimension(18,18) :: chb 2220 double precision dimension(18,18) :: ahb 2221 double precision dimension(19) :: e0to 2222 double precision dimension(19) :: sgto 2223 double precision dimension(19) :: rnto 2224 double precision dimension(19) :: esnto 2225 double precision :: conv 2226 double precision :: plt 2227 double precision :: slp 2228 double precision :: cohb 2229 integer dimension(100) :: iatrs1 2230 integer dimension(100) :: iatrs2 2231 integer dimension(100) :: ixatrs 2232 integer dimension(100) :: ivrrs1 2233 integer dimension(100) :: nvrrs 2234 integer :: ntlrt 2235 integer :: ntlsu 2236 integer dimension(500) :: i1vrrt 2237 integer dimension(500) :: i2vrrt 2238 integer dimension(4800) :: iprtsu 2239 integer dimension(800) :: i1rtsu 2240 integer dimension(800) :: nrtsu 2241 integer dimension(800) :: i1vrsu 2242 integer dimension(800) :: i2vrsu 2243 integer dimension(800) :: ipvrsu 2244 double precision dimension(3,10) :: rfpt 2245 double precision dimension(6,10) :: gbpr 2246 double precision dimension(3,10) :: xrfax 2247 double precision dimension(3,10) :: yrfax 2248 double precision dimension(3,10) :: zrfax 1670 2249 logical dimension(800) :: fxvr 1671 real*8:: eyel1672 real*8:: eyvw1673 real*8:: eyhb1674 real*8:: eyvr1675 real*8:: eysm1676 real*8:: eysl1677 real*8:: eyrg1678 real*8:: eyslh1679 real*8:: eyslp1680 real*8:: eyab1681 real*8:: eysmi1682 real*8:: eyhbi1683 real*8:: eyeli1684 real*8:: eyvwi1685 real*8dimension(800) :: gdeyvr1686 real*8dimension(800) :: gdeyrg1687 real*8dimension(800) :: gdeysl1688 real*8dimension(60) :: gdeygb1689 real*8:: wtey1690 real*8:: wtrg1691 integer *4dimension(800) :: iatvr1692 integer *4dimension(800) :: ityvr1693 integer *4dimension(800) :: iclvr1694 integer *4dimension(800) :: iorvr1695 integer *4dimension(800) :: imsvr11696 integer *4dimension(800) :: imsvr21697 integer *4dimension(2400) :: latms11698 integer *4dimension(2400) :: latms21699 integer *4dimension(800) :: iadvr11700 integer *4dimension(800) :: iadvr21701 integer *4dimension(800) :: ladvr1702 integer *4dimension(800) :: idvr2250 double precision :: eyel 2251 double precision :: eyvw 2252 double precision :: eyhb 2253 double precision :: eyvr 2254 double precision :: eysm 2255 double precision :: eysl 2256 double precision :: eyrg 2257 double precision :: eyslh 2258 double precision :: eyslp 2259 double precision :: eyab 2260 double precision :: eysmi 2261 double precision :: eyhbi 2262 double precision :: eyeli 2263 double precision :: eyvwi 2264 double precision dimension(800) :: gdeyvr 2265 double precision dimension(800) :: gdeyrg 2266 double precision dimension(800) :: gdeysl 2267 double precision dimension(60) :: gdeygb 2268 double precision :: wtey 2269 double precision :: wtrg 2270 integer dimension(800) :: iatvr 2271 integer dimension(800) :: ityvr 2272 integer dimension(800) :: iclvr 2273 integer dimension(800) :: iorvr 2274 integer dimension(800) :: imsvr1 2275 integer dimension(800) :: imsvr2 2276 integer dimension(2400) :: latms1 2277 integer dimension(2400) :: latms2 2278 integer dimension(800) :: iadvr1 2279 integer dimension(800) :: iadvr2 2280 integer dimension(800) :: ladvr 2281 integer dimension(800) :: idvr 1703 2282 integer :: enysolct 1704 character dimension( 3,800) :: nmvr1705 real*8:: boxsize2283 character dimension(800,3) :: nmvr 2284 double precision :: boxsize 1706 2285 integer :: seed 1707 character* 100:: zimm1708 integer *4:: itysol2286 character*mxrs :: zimm 2287 integer :: itysol 1709 2288 logical :: isolscl 1710 real*8dimension(100) :: rsstrg2289 double precision dimension(100) :: rsstrg 1711 2290 character dimension(35,4) :: rsnmcd 1712 2291 character dimension(35) :: onltcd … … 1714 2293 integer :: upchswitch 1715 2294 double precision :: bgsprob 1716 integer *4dimension(10) :: nvwml1717 integer *4dimension(10) :: ivwml11718 integer *4dimension(10) :: n14ml1719 integer *4dimension(10) :: i14ml11720 integer *4dimension(2600) :: ivwat11721 integer *4dimension(2600) :: ivwat21722 integer *4dimension(2600) :: i14at11723 integer *4dimension(2600) :: i14at21724 integer *4dimension(10400) :: lvwat11725 integer *4dimension(10400) :: lvwat21726 integer *4dimension(10400) :: l14at1727 integer *4dimension(10400) :: ixatvw1728 integer *4dimension(10400) :: ixat141729 real*8dimension(800) :: olvlvr1730 real*8dimension(800) :: vlvr1731 real*8dimension(800) :: axvr1732 real*8:: beta1733 real*8dimension(18,18) :: c_f1734 real*8dimension(18,18) :: a_f1735 real*8dimension(4,6) :: chb_f1736 real*8dimension(4,6) :: ahb_f1737 real*8dimension(19) :: e0to_f1738 real*8dimension(19) :: sgto_f1739 real*8dimension(19) :: rnto_f1740 real*8:: plt_f1741 real*8:: slp_f1742 real*8:: cohb_f2295 integer dimension(10) :: nvwml 2296 integer dimension(10) :: ivwml1 2297 integer dimension(10) :: n14ml 2298 integer dimension(10) :: i14ml1 2299 integer dimension(2600) :: ivwat1 2300 integer dimension(2600) :: ivwat2 2301 integer dimension(2600) :: i14at1 2302 integer dimension(2600) :: i14at2 2303 integer dimension(10400) :: lvwat1 2304 integer dimension(10400) :: lvwat2 2305 integer dimension(10400) :: l14at 2306 integer dimension(10400) :: ixatvw 2307 integer dimension(10400) :: ixat14 2308 double precision dimension(800) :: olvlvr 2309 double precision dimension(800) :: vlvr 2310 double precision dimension(800) :: axvr 2311 double precision :: beta 2312 double precision dimension(18,18) :: c_f 2313 double precision dimension(18,18) :: a_f 2314 double precision dimension(4,6) :: chb_f 2315 double precision dimension(4,6) :: ahb_f 2316 double precision dimension(19) :: e0to_f 2317 double precision dimension(19) :: sgto_f 2318 double precision dimension(19) :: rnto_f 2319 double precision :: plt_f 2320 double precision :: slp_f 2321 double precision :: cohb_f 1743 2322 common /v_sol/ vdvol,asa,asap,asah 1744 2323 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 1800 2379 integer*4 intent(out) :: nbet 1801 2380 integer*4 intent(out) :: mbet 1802 real*8:: vdvol1803 real*8:: asa1804 real*8:: asap1805 real*8:: asah1806 real*8dimension(2600) :: cgat1807 real*8dimension(2600) :: xbaat1808 real*8dimension(2600) :: ybaat1809 real*8dimension(2600) :: zbaat1810 real*8dimension(2600) :: baat1811 real*8dimension(2600) :: snbaat1812 real*8dimension(2600) :: csbaat1813 real*8dimension(2600) :: xtoat1814 real*8dimension(2600) :: ytoat1815 real*8dimension(2600) :: ztoat1816 real*8dimension(2600) :: toat1817 real*8dimension(2600) :: sntoat1818 real*8dimension(2600) :: cstoat1819 real*8dimension(2600) :: blat1820 real*8dimension(2602) :: xat1821 real*8dimension(2602) :: yat1822 real*8dimension(2602) :: zat1823 integer *4dimension(100,100) :: ijcont1824 integer *4dimension(100) :: ind_alf2381 double precision :: vdvol 2382 double precision :: asa 2383 double precision :: asap 2384 double precision :: asah 2385 integer dimension(2600) :: cgat 2386 double precision dimension(2600) :: xbaat 2387 double precision dimension(2600) :: ybaat 2388 double precision dimension(2600) :: zbaat 2389 double precision dimension(2600) :: baat 2390 double precision dimension(2600) :: snbaat 2391 double precision dimension(2600) :: csbaat 2392 double precision dimension(2600) :: xtoat 2393 double precision dimension(2600) :: ytoat 2394 double precision dimension(2600) :: ztoat 2395 double precision dimension(2600) :: toat 2396 double precision dimension(2600) :: sntoat 2397 double precision dimension(2600) :: cstoat 2398 double precision dimension(2600) :: blat 2399 double precision dimension(2602) :: xat 2400 double precision dimension(2602) :: yat 2401 double precision dimension(2602) :: zat 2402 integer dimension(100,100) :: ijcont 2403 integer dimension(100) :: ind_alf 1825 2404 logical dimension(18) :: do_s 1826 2405 logical dimension(18) :: ac_s 1827 2406 character dimension(500,4) :: nmrt 1828 2407 character dimension(1000,3) :: nmvrrt 1829 integer *4:: nvr1830 real*8dimension(9,18) :: coef_sl1831 real*8dimension(9,18) :: rad_vdw1832 real*8dimension(100) :: surfres1833 integer *4:: ntyhb1834 integer *4dimension(100) :: ixtyhb1835 integer *4dimension(100) :: nutyhb1836 integer *4dimension(10,10) :: mmhb1837 character dimension( 4,2600) :: nmat1838 integer *4:: lunlib1839 integer *4:: lunseq1840 integer *4:: lunchg1841 integer *4:: lunvar1842 integer *4:: lunrst2408 integer :: nvr 2409 double precision dimension(9,18) :: coef_sl 2410 double precision dimension(9,18) :: rad_vdw 2411 double precision dimension(100) :: surfres 2412 integer :: ntyhb 2413 integer dimension(100) :: ixtyhb 2414 integer dimension(100) :: nutyhb 2415 integer dimension(10,10) :: mmhb 2416 character dimension(2600,4) :: nmat 2417 integer :: lunlib 2418 integer :: lunseq 2419 integer :: lunchg 2420 integer :: lunvar 2421 integer :: lunrst 1843 2422 logical dimension(800) :: isrfvr 1844 real*8dimension(500) :: pbrt1845 real*8dimension(1000) :: vuvrrt1846 real*8dimension(1000) :: dvvrrt1847 integer *4dimension(2600) :: ityat1848 integer *4dimension(2600) :: iowat1849 integer *4dimension(2600) :: iyowat1850 integer *4dimension(2600) :: nbdat1851 integer *4dimension(3,2600) :: ibdat1852 integer *4dimension(3,2600) :: iybdat1853 integer *4dimension(2600) :: ixmsat1854 real*8:: ehm1855 real*8dimension(18) :: atpl1856 real*8dimension(18) :: efel1857 real*8dimension(18) :: emin1858 real*8dimension(18) :: rmin1859 real*8dimension(4,6) :: chb_s1860 real*8dimension(4,6) :: ahb_s1861 real*8dimension(19) :: e0to_s1862 real*8dimension(19) :: sgto_s1863 real*8dimension(19) :: rnto_s1864 real*8:: eps_s1865 real*8dimension(2000,3) :: spoint2423 double precision dimension(500) :: pbrt 2424 double precision dimension(1000) :: vuvrrt 2425 double precision dimension(1000) :: dvvrrt 2426 integer dimension(2600) :: ityat 2427 integer dimension(2600) :: iowat 2428 integer dimension(2600) :: iyowat 2429 integer dimension(2600) :: nbdat 2430 integer dimension(3,2600) :: ibdat 2431 integer dimension(3,2600) :: iybdat 2432 integer dimension(2600) :: ixmsat 2433 double precision :: ehm 2434 double precision dimension(18) :: atpl 2435 double precision dimension(18) :: efel 2436 double precision dimension(18) :: emin 2437 double precision dimension(18) :: rmin 2438 double precision dimension(4,6) :: chb_s 2439 double precision dimension(4,6) :: ahb_s 2440 double precision dimension(19) :: e0to_s 2441 double precision dimension(19) :: sgto_s 2442 double precision dimension(19) :: rnto_s 2443 double precision :: eps_s 2444 double precision dimension(2000,3) :: spoint 1866 2445 logical dimension(18) :: do_f 1867 2446 logical dimension(18) :: ac_f … … 1871 2450 character*80 :: varfil 1872 2451 character*80 :: rstfil 1873 integer *4:: ntlml1874 integer *4dimension(10) :: irsml11875 integer *4dimension(10) :: irsml21876 integer *4dimension(10) :: ivrml11877 integer *4dimension(10) :: nvrml1878 integer *4dimension(10) :: imsml11879 integer *4dimension(10) :: nmsml1880 integer *4dimension(10) :: iadml11881 integer *4dimension(10) :: nadml1882 integer *4dimension(3,10) :: ixrfpt1883 integer *4dimension(2600) :: ixatp1884 integer *4:: ireg1885 real*8dimension(100) :: blath1886 real*8dimension(100) :: baath1887 real*8dimension(100) :: toath1888 real*8dimension(100) :: cgath1889 integer *4dimension(100,100) :: iref1890 integer *4:: nci2452 integer :: ntlml 2453 integer dimension(10) :: irsml1 2454 integer dimension(10) :: irsml2 2455 integer dimension(10) :: ivrml1 2456 integer dimension(10) :: nvrml 2457 integer dimension(10) :: imsml1 2458 integer dimension(10) :: nmsml 2459 integer dimension(10) :: iadml1 2460 integer dimension(10) :: nadml 2461 integer dimension(3,10) :: ixrfpt 2462 integer dimension(2600) :: ixatp 2463 integer :: ireg 2464 double precision dimension(100) :: blath 2465 double precision dimension(100) :: baath 2466 double precision dimension(100) :: toath 2467 double precision dimension(100) :: cgath 2468 integer dimension(100,100) :: iref 2469 integer :: nci 1891 2470 logical :: flex 1892 2471 logical :: tesgrd 1893 2472 logical :: sh2 1894 2473 logical :: epsd 1895 integer *4:: ientyp1896 real*8:: rgyh1897 real*8:: rgyp1898 integer *4:: idloa1899 integer *4:: idloz1900 integer *4:: idupa1901 integer *4:: idupz2474 integer :: ientyp 2475 double precision :: rgyh 2476 double precision :: rgyp 2477 integer :: idloa 2478 integer :: idloz 2479 integer :: idupa 2480 integer :: idupz 1902 2481 integer :: myrank 1903 2482 integer :: no … … 1906 2485 character dimension(100,4) :: nmath 1907 2486 character dimension(100,3) :: nmvrh 1908 integer *4dimension(100) :: ityath1909 integer *4dimension(100) :: iowath1910 integer *4dimension(100) :: iyowath1911 integer *4dimension(100) :: nbdath1912 integer *4dimension(3,100) :: ibdath1913 integer *4dimension(3,100) :: iybdath1914 integer *4dimension(100) :: ityvrh1915 integer *4dimension(100) :: iclvrh1916 integer *4dimension(100) :: iatvrh2487 integer dimension(100) :: ityath 2488 integer dimension(100) :: iowath 2489 integer dimension(100) :: iyowath 2490 integer dimension(100) :: nbdath 2491 integer dimension(3,100) :: ibdath 2492 integer dimension(3,100) :: iybdath 2493 integer dimension(100) :: ityvrh 2494 integer dimension(100) :: iclvrh 2495 integer dimension(100) :: iatvrh 1917 2496 character dimension(100,4) :: seq 1918 real*8dimension(2600) :: rvdw1919 real*8dimension(2600) :: sigma1920 real*8dimension(2600,3) :: gradan1921 integer *4dimension(18,18) :: ihbty1922 integer *4:: npnt2497 double precision dimension(2600) :: rvdw 2498 double precision dimension(2600) :: sigma 2499 double precision dimension(2600,3) :: gradan 2500 integer dimension(18,18) :: ihbty 2501 integer :: npnt 1923 2502 character dimension(10,80) :: nmml 1924 real*8dimension(18,18) :: cij1925 real*8dimension(18,18) :: aij1926 real*8dimension(18,18) :: a141927 real*8dimension(18,18) :: chb1928 real*8dimension(18,18) :: ahb1929 real*8dimension(19) :: e0to1930 real*8dimension(19) :: sgto1931 real*8dimension(19) :: rnto1932 real*8dimension(19) :: esnto1933 real*8:: conv1934 real*8:: plt1935 real*8:: slp1936 real*8:: cohb1937 integer *4dimension(100) :: iatrs11938 integer *4dimension(100) :: iatrs21939 integer *4dimension(100) :: ixatrs1940 integer *4dimension(100) :: ivrrs11941 integer *4dimension(100) :: nvrrs1942 integer *4:: ntlrt1943 integer *4:: ntlsu1944 integer *4dimension(500) :: i1vrrt1945 integer *4dimension(500) :: i2vrrt1946 integer *4dimension(4800) :: iprtsu1947 integer *4dimension(800) :: i1rtsu1948 integer *4dimension(800) :: nrtsu1949 integer *4dimension(800) :: i1vrsu1950 integer *4dimension(800) :: i2vrsu1951 integer *4dimension(800) :: ipvrsu1952 real*8dimension(3,10) :: rfpt1953 real*8dimension(6,10) :: gbpr1954 real*8dimension(3,10) :: xrfax1955 real*8dimension(3,10) :: yrfax1956 real*8dimension(3,10) :: zrfax2503 double precision dimension(18,18) :: cij 2504 double precision dimension(18,18) :: aij 2505 double precision dimension(18,18) :: a14 2506 double precision dimension(18,18) :: chb 2507 double precision dimension(18,18) :: ahb 2508 double precision dimension(19) :: e0to 2509 double precision dimension(19) :: sgto 2510 double precision dimension(19) :: rnto 2511 double precision dimension(19) :: esnto 2512 double precision :: conv 2513 double precision :: plt 2514 double precision :: slp 2515 double precision :: cohb 2516 integer dimension(100) :: iatrs1 2517 integer dimension(100) :: iatrs2 2518 integer dimension(100) :: ixatrs 2519 integer dimension(100) :: ivrrs1 2520 integer dimension(100) :: nvrrs 2521 integer :: ntlrt 2522 integer :: ntlsu 2523 integer dimension(500) :: i1vrrt 2524 integer dimension(500) :: i2vrrt 2525 integer dimension(4800) :: iprtsu 2526 integer dimension(800) :: i1rtsu 2527 integer dimension(800) :: nrtsu 2528 integer dimension(800) :: i1vrsu 2529 integer dimension(800) :: i2vrsu 2530 integer dimension(800) :: ipvrsu 2531 double precision dimension(3,10) :: rfpt 2532 double precision dimension(6,10) :: gbpr 2533 double precision dimension(3,10) :: xrfax 2534 double precision dimension(3,10) :: yrfax 2535 double precision dimension(3,10) :: zrfax 1957 2536 logical dimension(800) :: fxvr 1958 real*8:: eyel1959 real*8:: eyvw1960 real*8:: eyhb1961 real*8:: eyvr1962 real*8:: eysm1963 real*8:: eysl1964 real*8:: eyrg1965 real*8:: eyslh1966 real*8:: eyslp1967 real*8:: eyab1968 real*8:: eysmi1969 real*8:: eyhbi1970 real*8:: eyeli1971 real*8:: eyvwi1972 real*8dimension(800) :: gdeyvr1973 real*8dimension(800) :: gdeyrg1974 real*8dimension(800) :: gdeysl1975 real*8dimension(60) :: gdeygb1976 real*8:: wtey1977 real*8:: wtrg1978 integer *4dimension(800) :: iatvr1979 integer *4dimension(800) :: ityvr1980 integer *4dimension(800) :: iclvr1981 integer *4dimension(800) :: iorvr1982 integer *4dimension(800) :: imsvr11983 integer *4dimension(800) :: imsvr21984 integer *4dimension(2400) :: latms11985 integer *4dimension(2400) :: latms21986 integer *4dimension(800) :: iadvr11987 integer *4dimension(800) :: iadvr21988 integer *4dimension(800) :: ladvr1989 integer *4dimension(800) :: idvr2537 double precision :: eyel 2538 double precision :: eyvw 2539 double precision :: eyhb 2540 double precision :: eyvr 2541 double precision :: eysm 2542 double precision :: eysl 2543 double precision :: eyrg 2544 double precision :: eyslh 2545 double precision :: eyslp 2546 double precision :: eyab 2547 double precision :: eysmi 2548 double precision :: eyhbi 2549 double precision :: eyeli 2550 double precision :: eyvwi 2551 double precision dimension(800) :: gdeyvr 2552 double precision dimension(800) :: gdeyrg 2553 double precision dimension(800) :: gdeysl 2554 double precision dimension(60) :: gdeygb 2555 double precision :: wtey 2556 double precision :: wtrg 2557 integer dimension(800) :: iatvr 2558 integer dimension(800) :: ityvr 2559 integer dimension(800) :: iclvr 2560 integer dimension(800) :: iorvr 2561 integer dimension(800) :: imsvr1 2562 integer dimension(800) :: imsvr2 2563 integer dimension(2400) :: latms1 2564 integer dimension(2400) :: latms2 2565 integer dimension(800) :: iadvr1 2566 integer dimension(800) :: iadvr2 2567 integer dimension(800) :: ladvr 2568 integer dimension(800) :: idvr 1990 2569 integer :: enysolct 1991 character dimension( 3,800) :: nmvr1992 real*8:: boxsize2570 character dimension(800,3) :: nmvr 2571 double precision :: boxsize 1993 2572 integer :: seed 1994 character* 100:: zimm1995 integer *4:: itysol2573 character*mxrs :: zimm 2574 integer :: itysol 1996 2575 logical :: isolscl 1997 real*8dimension(100) :: rsstrg2576 double precision dimension(100) :: rsstrg 1998 2577 character dimension(35,4) :: rsnmcd 1999 2578 character dimension(35) :: onltcd … … 2001 2580 integer :: upchswitch 2002 2581 double precision :: bgsprob 2003 integer *4dimension(10) :: nvwml2004 integer *4dimension(10) :: ivwml12005 integer *4dimension(10) :: n14ml2006 integer *4dimension(10) :: i14ml12007 integer *4dimension(2600) :: ivwat12008 integer *4dimension(2600) :: ivwat22009 integer *4dimension(2600) :: i14at12010 integer *4dimension(2600) :: i14at22011 integer *4dimension(10400) :: lvwat12012 integer *4dimension(10400) :: lvwat22013 integer *4dimension(10400) :: l14at2014 integer *4dimension(10400) :: ixatvw2015 integer *4dimension(10400) :: ixat142016 real*8dimension(800) :: olvlvr2017 real*8dimension(800) :: vlvr2018 real*8dimension(800) :: axvr2019 real*8:: beta2020 real*8dimension(18,18) :: c_f2021 real*8dimension(18,18) :: a_f2022 real*8dimension(4,6) :: chb_f2023 real*8dimension(4,6) :: ahb_f2024 real*8dimension(19) :: e0to_f2025 real*8dimension(19) :: sgto_f2026 real*8dimension(19) :: rnto_f2027 real*8:: plt_f2028 real*8:: slp_f2029 real*8:: cohb_f2582 integer dimension(10) :: nvwml 2583 integer dimension(10) :: ivwml1 2584 integer dimension(10) :: n14ml 2585 integer dimension(10) :: i14ml1 2586 integer dimension(2600) :: ivwat1 2587 integer dimension(2600) :: ivwat2 2588 integer dimension(2600) :: i14at1 2589 integer dimension(2600) :: i14at2 2590 integer dimension(10400) :: lvwat1 2591 integer dimension(10400) :: lvwat2 2592 integer dimension(10400) :: l14at 2593 integer dimension(10400) :: ixatvw 2594 integer dimension(10400) :: ixat14 2595 double precision dimension(800) :: olvlvr 2596 double precision dimension(800) :: vlvr 2597 double precision dimension(800) :: axvr 2598 double precision :: beta 2599 double precision dimension(18,18) :: c_f 2600 double precision dimension(18,18) :: a_f 2601 double precision dimension(4,6) :: chb_f 2602 double precision dimension(4,6) :: ahb_f 2603 double precision dimension(19) :: e0to_f 2604 double precision dimension(19) :: sgto_f 2605 double precision dimension(19) :: rnto_f 2606 double precision :: plt_f 2607 double precision :: slp_f 2608 double precision :: cohb_f 2030 2609 common /v_sol/ vdvol,asa,asap,asah 2031 2610 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 2088 2667 double precision intent(in) :: tmax 2089 2668 double precision intent(in) :: tmin 2090 logical optional, intent(in) :: lrand=12091 real*8:: vdvol2092 real*8:: asa2093 real*8:: asap2094 real*8:: asah2095 real*8dimension(2600) :: cgat2096 real*8dimension(2600) :: xbaat2097 real*8dimension(2600) :: ybaat2098 real*8dimension(2600) :: zbaat2099 real*8dimension(2600) :: baat2100 real*8dimension(2600) :: snbaat2101 real*8dimension(2600) :: csbaat2102 real*8dimension(2600) :: xtoat2103 real*8dimension(2600) :: ytoat2104 real*8dimension(2600) :: ztoat2105 real*8dimension(2600) :: toat2106 real*8dimension(2600) :: sntoat2107 real*8dimension(2600) :: cstoat2108 real*8dimension(2600) :: blat2109 real*8dimension(2602) :: xat2110 real*8dimension(2602) :: yat2111 real*8dimension(2602) :: zat2112 integer *4dimension(100,100) :: ijcont2113 integer *4dimension(100) :: ind_alf2669 logical optional, intent(in) :: lrand=1 2670 double precision :: vdvol 2671 double precision :: asa 2672 double precision :: asap 2673 double precision :: asah 2674 integer dimension(2600) :: cgat 2675 double precision dimension(2600) :: xbaat 2676 double precision dimension(2600) :: ybaat 2677 double precision dimension(2600) :: zbaat 2678 double precision dimension(2600) :: baat 2679 double precision dimension(2600) :: snbaat 2680 double precision dimension(2600) :: csbaat 2681 double precision dimension(2600) :: xtoat 2682 double precision dimension(2600) :: ytoat 2683 double precision dimension(2600) :: ztoat 2684 double precision dimension(2600) :: toat 2685 double precision dimension(2600) :: sntoat 2686 double precision dimension(2600) :: cstoat 2687 double precision dimension(2600) :: blat 2688 double precision dimension(2602) :: xat 2689 double precision dimension(2602) :: yat 2690 double precision dimension(2602) :: zat 2691 integer dimension(100,100) :: ijcont 2692 integer dimension(100) :: ind_alf 2114 2693 logical dimension(18) :: do_s 2115 2694 logical dimension(18) :: ac_s 2116 2695 character dimension(500,4) :: nmrt 2117 2696 character dimension(1000,3) :: nmvrrt 2118 integer *4:: nvr2119 real*8dimension(9,18) :: coef_sl2120 real*8dimension(9,18) :: rad_vdw2121 real*8dimension(100) :: surfres2122 integer *4:: ntyhb2123 integer *4dimension(100) :: ixtyhb2124 integer *4dimension(100) :: nutyhb2125 integer *4dimension(10,10) :: mmhb2126 character dimension( 4,2600) :: nmat2127 integer *4:: lunlib2128 integer *4:: lunseq2129 integer *4:: lunchg2130 integer *4:: lunvar2131 integer *4:: lunrst2697 integer :: nvr 2698 double precision dimension(9,18) :: coef_sl 2699 double precision dimension(9,18) :: rad_vdw 2700 double precision dimension(100) :: surfres 2701 integer :: ntyhb 2702 integer dimension(100) :: ixtyhb 2703 integer dimension(100) :: nutyhb 2704 integer dimension(10,10) :: mmhb 2705 character dimension(2600,4) :: nmat 2706 integer :: lunlib 2707 integer :: lunseq 2708 integer :: lunchg 2709 integer :: lunvar 2710 integer :: lunrst 2132 2711 logical dimension(800) :: isrfvr 2133 real*8dimension(500) :: pbrt2134 real*8dimension(1000) :: vuvrrt2135 real*8dimension(1000) :: dvvrrt2136 integer *4dimension(2600) :: ityat2137 integer *4dimension(2600) :: iowat2138 integer *4dimension(2600) :: iyowat2139 integer *4dimension(2600) :: nbdat2140 integer *4dimension(3,2600) :: ibdat2141 integer *4dimension(3,2600) :: iybdat2142 integer *4dimension(2600) :: ixmsat2143 real*8:: ehm2144 real*8dimension(18) :: atpl2145 real*8dimension(18) :: efel2146 real*8dimension(18) :: emin2147 real*8dimension(18) :: rmin2148 real*8dimension(4,6) :: chb_s2149 real*8dimension(4,6) :: ahb_s2150 real*8dimension(19) :: e0to_s2151 real*8dimension(19) :: sgto_s2152 real*8dimension(19) :: rnto_s2153 real*8:: eps_s2154 real*8dimension(2000,3) :: spoint2712 double precision dimension(500) :: pbrt 2713 double precision dimension(1000) :: vuvrrt 2714 double precision dimension(1000) :: dvvrrt 2715 integer dimension(2600) :: ityat 2716 integer dimension(2600) :: iowat 2717 integer dimension(2600) :: iyowat 2718 integer dimension(2600) :: nbdat 2719 integer dimension(3,2600) :: ibdat 2720 integer dimension(3,2600) :: iybdat 2721 integer dimension(2600) :: ixmsat 2722 double precision :: ehm 2723 double precision dimension(18) :: atpl 2724 double precision dimension(18) :: efel 2725 double precision dimension(18) :: emin 2726 double precision dimension(18) :: rmin 2727 double precision dimension(4,6) :: chb_s 2728 double precision dimension(4,6) :: ahb_s 2729 double precision dimension(19) :: e0to_s 2730 double precision dimension(19) :: sgto_s 2731 double precision dimension(19) :: rnto_s 2732 double precision :: eps_s 2733 double precision dimension(2000,3) :: spoint 2155 2734 logical dimension(18) :: do_f 2156 2735 logical dimension(18) :: ac_f … … 2160 2739 character*80 :: varfil 2161 2740 character*80 :: rstfil 2162 integer *4:: ntlml2163 integer *4dimension(10) :: irsml12164 integer *4dimension(10) :: irsml22165 integer *4dimension(10) :: ivrml12166 integer *4dimension(10) :: nvrml2167 integer *4dimension(10) :: imsml12168 integer *4dimension(10) :: nmsml2169 integer *4dimension(10) :: iadml12170 integer *4dimension(10) :: nadml2171 integer *4dimension(3,10) :: ixrfpt2172 integer *4dimension(2600) :: ixatp2173 integer *4:: ireg2174 real*8dimension(100) :: blath2175 real*8dimension(100) :: baath2176 real*8dimension(100) :: toath2177 real*8dimension(100) :: cgath2178 integer *4dimension(100,100) :: iref2179 integer *4:: nci2741 integer :: ntlml 2742 integer dimension(10) :: irsml1 2743 integer dimension(10) :: irsml2 2744 integer dimension(10) :: ivrml1 2745 integer dimension(10) :: nvrml 2746 integer dimension(10) :: imsml1 2747 integer dimension(10) :: nmsml 2748 integer dimension(10) :: iadml1 2749 integer dimension(10) :: nadml 2750 integer dimension(3,10) :: ixrfpt 2751 integer dimension(2600) :: ixatp 2752 integer :: ireg 2753 double precision dimension(100) :: blath 2754 double precision dimension(100) :: baath 2755 double precision dimension(100) :: toath 2756 double precision dimension(100) :: cgath 2757 integer dimension(100,100) :: iref 2758 integer :: nci 2180 2759 logical :: flex 2181 2760 logical :: tesgrd 2182 2761 logical :: sh2 2183 2762 logical :: epsd 2184 integer *4:: ientyp2185 real*8:: rgyh2186 real*8:: rgyp2187 integer *4:: idloa2188 integer *4:: idloz2189 integer *4:: idupa2190 integer *4:: idupz2763 integer :: ientyp 2764 double precision :: rgyh 2765 double precision :: rgyp 2766 integer :: idloa 2767 integer :: idloz 2768 integer :: idupa 2769 integer :: idupz 2191 2770 integer :: myrank 2192 2771 integer :: no … … 2195 2774 character dimension(100,4) :: nmath 2196 2775 character dimension(100,3) :: nmvrh 2197 integer *4dimension(100) :: ityath2198 integer *4dimension(100) :: iowath2199 integer *4dimension(100) :: iyowath2200 integer *4dimension(100) :: nbdath2201 integer *4dimension(3,100) :: ibdath2202 integer *4dimension(3,100) :: iybdath2203 integer *4dimension(100) :: ityvrh2204 integer *4dimension(100) :: iclvrh2205 integer *4dimension(100) :: iatvrh2776 integer dimension(100) :: ityath 2777 integer dimension(100) :: iowath 2778 integer dimension(100) :: iyowath 2779 integer dimension(100) :: nbdath 2780 integer dimension(3,100) :: ibdath 2781 integer dimension(3,100) :: iybdath 2782 integer dimension(100) :: ityvrh 2783 integer dimension(100) :: iclvrh 2784 integer dimension(100) :: iatvrh 2206 2785 character dimension(100,4) :: seq 2207 real*8dimension(2600) :: rvdw2208 real*8dimension(2600) :: sigma2209 real*8dimension(2600,3) :: gradan2210 integer *4dimension(18,18) :: ihbty2211 integer *4:: npnt2786 double precision dimension(2600) :: rvdw 2787 double precision dimension(2600) :: sigma 2788 double precision dimension(2600,3) :: gradan 2789 integer dimension(18,18) :: ihbty 2790 integer :: npnt 2212 2791 character dimension(10,80) :: nmml 2213 real*8dimension(18,18) :: cij2214 real*8dimension(18,18) :: aij2215 real*8dimension(18,18) :: a142216 real*8dimension(18,18) :: chb2217 real*8dimension(18,18) :: ahb2218 real*8dimension(19) :: e0to2219 real*8dimension(19) :: sgto2220 real*8dimension(19) :: rnto2221 real*8dimension(19) :: esnto2222 real*8:: conv2223 real*8:: plt2224 real*8:: slp2225 real*8:: cohb2226 integer *4dimension(100) :: iatrs12227 integer *4dimension(100) :: iatrs22228 integer *4dimension(100) :: ixatrs2229 integer *4dimension(100) :: ivrrs12230 integer *4dimension(100) :: nvrrs2231 integer *4:: ntlrt2232 integer *4:: ntlsu2233 integer *4dimension(500) :: i1vrrt2234 integer *4dimension(500) :: i2vrrt2235 integer *4dimension(4800) :: iprtsu2236 integer *4dimension(800) :: i1rtsu2237 integer *4dimension(800) :: nrtsu2238 integer *4dimension(800) :: i1vrsu2239 integer *4dimension(800) :: i2vrsu2240 integer *4dimension(800) :: ipvrsu2241 real*8dimension(3,10) :: rfpt2242 real*8dimension(6,10) :: gbpr2243 real*8dimension(3,10) :: xrfax2244 real*8dimension(3,10) :: yrfax2245 real*8dimension(3,10) :: zrfax2792 double precision dimension(18,18) :: cij 2793 double precision dimension(18,18) :: aij 2794 double precision dimension(18,18) :: a14 2795 double precision dimension(18,18) :: chb 2796 double precision dimension(18,18) :: ahb 2797 double precision dimension(19) :: e0to 2798 double precision dimension(19) :: sgto 2799 double precision dimension(19) :: rnto 2800 double precision dimension(19) :: esnto 2801 double precision :: conv 2802 double precision :: plt 2803 double precision :: slp 2804 double precision :: cohb 2805 integer dimension(100) :: iatrs1 2806 integer dimension(100) :: iatrs2 2807 integer dimension(100) :: ixatrs 2808 integer dimension(100) :: ivrrs1 2809 integer dimension(100) :: nvrrs 2810 integer :: ntlrt 2811 integer :: ntlsu 2812 integer dimension(500) :: i1vrrt 2813 integer dimension(500) :: i2vrrt 2814 integer dimension(4800) :: iprtsu 2815 integer dimension(800) :: i1rtsu 2816 integer dimension(800) :: nrtsu 2817 integer dimension(800) :: i1vrsu 2818 integer dimension(800) :: i2vrsu 2819 integer dimension(800) :: ipvrsu 2820 double precision dimension(3,10) :: rfpt 2821 double precision dimension(6,10) :: gbpr 2822 double precision dimension(3,10) :: xrfax 2823 double precision dimension(3,10) :: yrfax 2824 double precision dimension(3,10) :: zrfax 2246 2825 logical dimension(800) :: fxvr 2247 real*8:: eyel2248 real*8:: eyvw2249 real*8:: eyhb2250 real*8:: eyvr2251 real*8:: eysm2252 real*8:: eysl2253 real*8:: eyrg2254 real*8:: eyslh2255 real*8:: eyslp2256 real*8:: eyab2257 real*8:: eysmi2258 real*8:: eyhbi2259 real*8:: eyeli2260 real*8:: eyvwi2261 real*8dimension(800) :: gdeyvr2262 real*8dimension(800) :: gdeyrg2263 real*8dimension(800) :: gdeysl2264 real*8dimension(60) :: gdeygb2265 real*8:: wtey2266 real*8:: wtrg2267 integer *4dimension(800) :: iatvr2268 integer *4dimension(800) :: ityvr2269 integer *4dimension(800) :: iclvr2270 integer *4dimension(800) :: iorvr2271 integer *4dimension(800) :: imsvr12272 integer *4dimension(800) :: imsvr22273 integer *4dimension(2400) :: latms12274 integer *4dimension(2400) :: latms22275 integer *4dimension(800) :: iadvr12276 integer *4dimension(800) :: iadvr22277 integer *4dimension(800) :: ladvr2278 integer *4dimension(800) :: idvr2826 double precision :: eyel 2827 double precision :: eyvw 2828 double precision :: eyhb 2829 double precision :: eyvr 2830 double precision :: eysm 2831 double precision :: eysl 2832 double precision :: eyrg 2833 double precision :: eyslh 2834 double precision :: eyslp 2835 double precision :: eyab 2836 double precision :: eysmi 2837 double precision :: eyhbi 2838 double precision :: eyeli 2839 double precision :: eyvwi 2840 double precision dimension(800) :: gdeyvr 2841 double precision dimension(800) :: gdeyrg 2842 double precision dimension(800) :: gdeysl 2843 double precision dimension(60) :: gdeygb 2844 double precision :: wtey 2845 double precision :: wtrg 2846 integer dimension(800) :: iatvr 2847 integer dimension(800) :: ityvr 2848 integer dimension(800) :: iclvr 2849 integer dimension(800) :: iorvr 2850 integer dimension(800) :: imsvr1 2851 integer dimension(800) :: imsvr2 2852 integer dimension(2400) :: latms1 2853 integer dimension(2400) :: latms2 2854 integer dimension(800) :: iadvr1 2855 integer dimension(800) :: iadvr2 2856 integer dimension(800) :: ladvr 2857 integer dimension(800) :: idvr 2279 2858 integer :: enysolct 2280 character dimension( 3,800) :: nmvr2281 real*8:: boxsize2859 character dimension(800,3) :: nmvr 2860 double precision :: boxsize 2282 2861 integer :: seed 2283 character* 100:: zimm2284 integer *4:: itysol2862 character*mxrs :: zimm 2863 integer :: itysol 2285 2864 logical :: isolscl 2286 real*8dimension(100) :: rsstrg2865 double precision dimension(100) :: rsstrg 2287 2866 character dimension(35,4) :: rsnmcd 2288 2867 character dimension(35) :: onltcd … … 2290 2869 integer :: upchswitch 2291 2870 double precision :: bgsprob 2292 integer *4dimension(10) :: nvwml2293 integer *4dimension(10) :: ivwml12294 integer *4dimension(10) :: n14ml2295 integer *4dimension(10) :: i14ml12296 integer *4dimension(2600) :: ivwat12297 integer *4dimension(2600) :: ivwat22298 integer *4dimension(2600) :: i14at12299 integer *4dimension(2600) :: i14at22300 integer *4dimension(10400) :: lvwat12301 integer *4dimension(10400) :: lvwat22302 integer *4dimension(10400) :: l14at2303 integer *4dimension(10400) :: ixatvw2304 integer *4dimension(10400) :: ixat142305 real*8dimension(800) :: olvlvr2306 real*8dimension(800) :: vlvr2307 real*8dimension(800) :: axvr2308 real*8:: beta2309 real*8dimension(18,18) :: c_f2310 real*8dimension(18,18) :: a_f2311 real*8dimension(4,6) :: chb_f2312 real*8dimension(4,6) :: ahb_f2313 real*8dimension(19) :: e0to_f2314 real*8dimension(19) :: sgto_f2315 real*8dimension(19) :: rnto_f2316 real*8:: plt_f2317 real*8:: slp_f2318 real*8:: cohb_f2871 integer dimension(10) :: nvwml 2872 integer dimension(10) :: ivwml1 2873 integer dimension(10) :: n14ml 2874 integer dimension(10) :: i14ml1 2875 integer dimension(2600) :: ivwat1 2876 integer dimension(2600) :: ivwat2 2877 integer dimension(2600) :: i14at1 2878 integer dimension(2600) :: i14at2 2879 integer dimension(10400) :: lvwat1 2880 integer dimension(10400) :: lvwat2 2881 integer dimension(10400) :: l14at 2882 integer dimension(10400) :: ixatvw 2883 integer dimension(10400) :: ixat14 2884 double precision dimension(800) :: olvlvr 2885 double precision dimension(800) :: vlvr 2886 double precision dimension(800) :: axvr 2887 double precision :: beta 2888 double precision dimension(18,18) :: c_f 2889 double precision dimension(18,18) :: a_f 2890 double precision dimension(4,6) :: chb_f 2891 double precision dimension(4,6) :: ahb_f 2892 double precision dimension(19) :: e0to_f 2893 double precision dimension(19) :: sgto_f 2894 double precision dimension(19) :: rnto_f 2895 double precision :: plt_f 2896 double precision :: slp_f 2897 double precision :: cohb_f 2319 2898 common /v_sol/ vdvol,asa,asap,asah 2320 2899 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 2375 2954 real*8 intent(out) :: rgy 2376 2955 real*8 intent(out) :: ee 2377 real*8:: vdvol2378 real*8:: asa2379 real*8:: asap2380 real*8:: asah2381 real*8dimension(2600) :: cgat2382 real*8dimension(2600) :: xbaat2383 real*8dimension(2600) :: ybaat2384 real*8dimension(2600) :: zbaat2385 real*8dimension(2600) :: baat2386 real*8dimension(2600) :: snbaat2387 real*8dimension(2600) :: csbaat2388 real*8dimension(2600) :: xtoat2389 real*8dimension(2600) :: ytoat2390 real*8dimension(2600) :: ztoat2391 real*8dimension(2600) :: toat2392 real*8dimension(2600) :: sntoat2393 real*8dimension(2600) :: cstoat2394 real*8dimension(2600) :: blat2395 real*8dimension(2602) :: xat2396 real*8dimension(2602) :: yat2397 real*8dimension(2602) :: zat2398 integer *4dimension(100,100) :: ijcont2399 integer *4dimension(100) :: ind_alf2956 double precision :: vdvol 2957 double precision :: asa 2958 double precision :: asap 2959 double precision :: asah 2960 integer dimension(2600) :: cgat 2961 double precision dimension(2600) :: xbaat 2962 double precision dimension(2600) :: ybaat 2963 double precision dimension(2600) :: zbaat 2964 double precision dimension(2600) :: baat 2965 double precision dimension(2600) :: snbaat 2966 double precision dimension(2600) :: csbaat 2967 double precision dimension(2600) :: xtoat 2968 double precision dimension(2600) :: ytoat 2969 double precision dimension(2600) :: ztoat 2970 double precision dimension(2600) :: toat 2971 double precision dimension(2600) :: sntoat 2972 double precision dimension(2600) :: cstoat 2973 double precision dimension(2600) :: blat 2974 double precision dimension(2602) :: xat 2975 double precision dimension(2602) :: yat 2976 double precision dimension(2602) :: zat 2977 integer dimension(100,100) :: ijcont 2978 integer dimension(100) :: ind_alf 2400 2979 logical dimension(18) :: do_s 2401 2980 logical dimension(18) :: ac_s 2402 2981 character dimension(500,4) :: nmrt 2403 2982 character dimension(1000,3) :: nmvrrt 2404 integer *4:: nvr2405 real*8dimension(9,18) :: coef_sl2406 real*8dimension(9,18) :: rad_vdw2407 real*8dimension(100) :: surfres2408 integer *4:: ntyhb2409 integer *4dimension(100) :: ixtyhb2410 integer *4dimension(100) :: nutyhb2411 integer *4dimension(10,10) :: mmhb2412 character dimension( 4,2600) :: nmat2413 integer *4:: lunlib2414 integer *4:: lunseq2415 integer *4:: lunchg2416 integer *4:: lunvar2417 integer *4:: lunrst2983 integer :: nvr 2984 double precision dimension(9,18) :: coef_sl 2985 double precision dimension(9,18) :: rad_vdw 2986 double precision dimension(100) :: surfres 2987 integer :: ntyhb 2988 integer dimension(100) :: ixtyhb 2989 integer dimension(100) :: nutyhb 2990 integer dimension(10,10) :: mmhb 2991 character dimension(2600,4) :: nmat 2992 integer :: lunlib 2993 integer :: lunseq 2994 integer :: lunchg 2995 integer :: lunvar 2996 integer :: lunrst 2418 2997 logical dimension(800) :: isrfvr 2419 real*8dimension(500) :: pbrt2420 real*8dimension(1000) :: vuvrrt2421 real*8dimension(1000) :: dvvrrt2422 integer *4dimension(2600) :: ityat2423 integer *4dimension(2600) :: iowat2424 integer *4dimension(2600) :: iyowat2425 integer *4dimension(2600) :: nbdat2426 integer *4dimension(3,2600) :: ibdat2427 integer *4dimension(3,2600) :: iybdat2428 integer *4dimension(2600) :: ixmsat2429 real*8:: ehm2430 real*8dimension(18) :: atpl2431 real*8dimension(18) :: efel2432 real*8dimension(18) :: emin2433 real*8dimension(18) :: rmin2434 real*8dimension(4,6) :: chb_s2435 real*8dimension(4,6) :: ahb_s2436 real*8dimension(19) :: e0to_s2437 real*8dimension(19) :: sgto_s2438 real*8dimension(19) :: rnto_s2439 real*8:: eps_s2440 real*8dimension(2000,3) :: spoint2998 double precision dimension(500) :: pbrt 2999 double precision dimension(1000) :: vuvrrt 3000 double precision dimension(1000) :: dvvrrt 3001 integer dimension(2600) :: ityat 3002 integer dimension(2600) :: iowat 3003 integer dimension(2600) :: iyowat 3004 integer dimension(2600) :: nbdat 3005 integer dimension(3,2600) :: ibdat 3006 integer dimension(3,2600) :: iybdat 3007 integer dimension(2600) :: ixmsat 3008 double precision :: ehm 3009 double precision dimension(18) :: atpl 3010 double precision dimension(18) :: efel 3011 double precision dimension(18) :: emin 3012 double precision dimension(18) :: rmin 3013 double precision dimension(4,6) :: chb_s 3014 double precision dimension(4,6) :: ahb_s 3015 double precision dimension(19) :: e0to_s 3016 double precision dimension(19) :: sgto_s 3017 double precision dimension(19) :: rnto_s 3018 double precision :: eps_s 3019 double precision dimension(2000,3) :: spoint 2441 3020 logical dimension(18) :: do_f 2442 3021 logical dimension(18) :: ac_f … … 2446 3025 character*80 :: varfil 2447 3026 character*80 :: rstfil 2448 integer *4:: ntlml2449 integer *4dimension(10) :: irsml12450 integer *4dimension(10) :: irsml22451 integer *4dimension(10) :: ivrml12452 integer *4dimension(10) :: nvrml2453 integer *4dimension(10) :: imsml12454 integer *4dimension(10) :: nmsml2455 integer *4dimension(10) :: iadml12456 integer *4dimension(10) :: nadml2457 integer *4dimension(3,10) :: ixrfpt2458 integer *4dimension(2600) :: ixatp2459 integer *4:: ireg2460 real*8dimension(100) :: blath2461 real*8dimension(100) :: baath2462 real*8dimension(100) :: toath2463 real*8dimension(100) :: cgath2464 integer *4dimension(100,100) :: iref2465 integer *4:: nci3027 integer :: ntlml 3028 integer dimension(10) :: irsml1 3029 integer dimension(10) :: irsml2 3030 integer dimension(10) :: ivrml1 3031 integer dimension(10) :: nvrml 3032 integer dimension(10) :: imsml1 3033 integer dimension(10) :: nmsml 3034 integer dimension(10) :: iadml1 3035 integer dimension(10) :: nadml 3036 integer dimension(3,10) :: ixrfpt 3037 integer dimension(2600) :: ixatp 3038 integer :: ireg 3039 double precision dimension(100) :: blath 3040 double precision dimension(100) :: baath 3041 double precision dimension(100) :: toath 3042 double precision dimension(100) :: cgath 3043 integer dimension(100,100) :: iref 3044 integer :: nci 2466 3045 logical :: flex 2467 3046 logical :: tesgrd 2468 3047 logical :: sh2 2469 3048 logical :: epsd 2470 integer *4:: ientyp2471 real*8:: rgyh2472 real*8:: rgyp2473 integer *4:: idloa2474 integer *4:: idloz2475 integer *4:: idupa2476 integer *4:: idupz3049 integer :: ientyp 3050 double precision :: rgyh 3051 double precision :: rgyp 3052 integer :: idloa 3053 integer :: idloz 3054 integer :: idupa 3055 integer :: idupz 2477 3056 integer :: myrank 2478 3057 integer :: no … … 2481 3060 character dimension(100,4) :: nmath 2482 3061 character dimension(100,3) :: nmvrh 2483 integer *4dimension(100) :: ityath2484 integer *4dimension(100) :: iowath2485 integer *4dimension(100) :: iyowath2486 integer *4dimension(100) :: nbdath2487 integer *4dimension(3,100) :: ibdath2488 integer *4dimension(3,100) :: iybdath2489 integer *4dimension(100) :: ityvrh2490 integer *4dimension(100) :: iclvrh2491 integer *4dimension(100) :: iatvrh3062 integer dimension(100) :: ityath 3063 integer dimension(100) :: iowath 3064 integer dimension(100) :: iyowath 3065 integer dimension(100) :: nbdath 3066 integer dimension(3,100) :: ibdath 3067 integer dimension(3,100) :: iybdath 3068 integer dimension(100) :: ityvrh 3069 integer dimension(100) :: iclvrh 3070 integer dimension(100) :: iatvrh 2492 3071 character dimension(100,4) :: seq 2493 real*8dimension(2600) :: rvdw2494 real*8dimension(2600) :: sigma2495 real*8dimension(2600,3) :: gradan2496 integer *4dimension(18,18) :: ihbty2497 integer *4:: npnt3072 double precision dimension(2600) :: rvdw 3073 double precision dimension(2600) :: sigma 3074 double precision dimension(2600,3) :: gradan 3075 integer dimension(18,18) :: ihbty 3076 integer :: npnt 2498 3077 character dimension(10,80) :: nmml 2499 real*8dimension(18,18) :: cij2500 real*8dimension(18,18) :: aij2501 real*8dimension(18,18) :: a142502 real*8dimension(18,18) :: chb2503 real*8dimension(18,18) :: ahb2504 real*8dimension(19) :: e0to2505 real*8dimension(19) :: sgto2506 real*8dimension(19) :: rnto2507 real*8dimension(19) :: esnto2508 real*8:: conv2509 real*8:: plt2510 real*8:: slp2511 real*8:: cohb2512 integer *4dimension(100) :: iatrs12513 integer *4dimension(100) :: iatrs22514 integer *4dimension(100) :: ixatrs2515 integer *4dimension(100) :: ivrrs12516 integer *4dimension(100) :: nvrrs2517 integer *4:: ntlrt2518 integer *4:: ntlsu2519 integer *4dimension(500) :: i1vrrt2520 integer *4dimension(500) :: i2vrrt2521 integer *4dimension(4800) :: iprtsu2522 integer *4dimension(800) :: i1rtsu2523 integer *4dimension(800) :: nrtsu2524 integer *4dimension(800) :: i1vrsu2525 integer *4dimension(800) :: i2vrsu2526 integer *4dimension(800) :: ipvrsu2527 real*8dimension(3,10) :: rfpt2528 real*8dimension(6,10) :: gbpr2529 real*8dimension(3,10) :: xrfax2530 real*8dimension(3,10) :: yrfax2531 real*8dimension(3,10) :: zrfax3078 double precision dimension(18,18) :: cij 3079 double precision dimension(18,18) :: aij 3080 double precision dimension(18,18) :: a14 3081 double precision dimension(18,18) :: chb 3082 double precision dimension(18,18) :: ahb 3083 double precision dimension(19) :: e0to 3084 double precision dimension(19) :: sgto 3085 double precision dimension(19) :: rnto 3086 double precision dimension(19) :: esnto 3087 double precision :: conv 3088 double precision :: plt 3089 double precision :: slp 3090 double precision :: cohb 3091 integer dimension(100) :: iatrs1 3092 integer dimension(100) :: iatrs2 3093 integer dimension(100) :: ixatrs 3094 integer dimension(100) :: ivrrs1 3095 integer dimension(100) :: nvrrs 3096 integer :: ntlrt 3097 integer :: ntlsu 3098 integer dimension(500) :: i1vrrt 3099 integer dimension(500) :: i2vrrt 3100 integer dimension(4800) :: iprtsu 3101 integer dimension(800) :: i1rtsu 3102 integer dimension(800) :: nrtsu 3103 integer dimension(800) :: i1vrsu 3104 integer dimension(800) :: i2vrsu 3105 integer dimension(800) :: ipvrsu 3106 double precision dimension(3,10) :: rfpt 3107 double precision dimension(6,10) :: gbpr 3108 double precision dimension(3,10) :: xrfax 3109 double precision dimension(3,10) :: yrfax 3110 double precision dimension(3,10) :: zrfax 2532 3111 logical dimension(800) :: fxvr 2533 real*8:: eyel2534 real*8:: eyvw2535 real*8:: eyhb2536 real*8:: eyvr2537 real*8:: eysm2538 real*8:: eysl2539 real*8:: eyrg2540 real*8:: eyslh2541 real*8:: eyslp2542 real*8:: eyab2543 real*8:: eysmi2544 real*8:: eyhbi2545 real*8:: eyeli2546 real*8:: eyvwi2547 real*8dimension(800) :: gdeyvr2548 real*8dimension(800) :: gdeyrg2549 real*8dimension(800) :: gdeysl2550 real*8dimension(60) :: gdeygb2551 real*8:: wtey2552 real*8:: wtrg2553 integer *4dimension(800) :: iatvr2554 integer *4dimension(800) :: ityvr2555 integer *4dimension(800) :: iclvr2556 integer *4dimension(800) :: iorvr2557 integer *4dimension(800) :: imsvr12558 integer *4dimension(800) :: imsvr22559 integer *4dimension(2400) :: latms12560 integer *4dimension(2400) :: latms22561 integer *4dimension(800) :: iadvr12562 integer *4dimension(800) :: iadvr22563 integer *4dimension(800) :: ladvr2564 integer *4dimension(800) :: idvr3112 double precision :: eyel 3113 double precision :: eyvw 3114 double precision :: eyhb 3115 double precision :: eyvr 3116 double precision :: eysm 3117 double precision :: eysl 3118 double precision :: eyrg 3119 double precision :: eyslh 3120 double precision :: eyslp 3121 double precision :: eyab 3122 double precision :: eysmi 3123 double precision :: eyhbi 3124 double precision :: eyeli 3125 double precision :: eyvwi 3126 double precision dimension(800) :: gdeyvr 3127 double precision dimension(800) :: gdeyrg 3128 double precision dimension(800) :: gdeysl 3129 double precision dimension(60) :: gdeygb 3130 double precision :: wtey 3131 double precision :: wtrg 3132 integer dimension(800) :: iatvr 3133 integer dimension(800) :: ityvr 3134 integer dimension(800) :: iclvr 3135 integer dimension(800) :: iorvr 3136 integer dimension(800) :: imsvr1 3137 integer dimension(800) :: imsvr2 3138 integer dimension(2400) :: latms1 3139 integer dimension(2400) :: latms2 3140 integer dimension(800) :: iadvr1 3141 integer dimension(800) :: iadvr2 3142 integer dimension(800) :: ladvr 3143 integer dimension(800) :: idvr 2565 3144 integer :: enysolct 2566 character dimension( 3,800) :: nmvr2567 real*8:: boxsize3145 character dimension(800,3) :: nmvr 3146 double precision :: boxsize 2568 3147 integer :: seed 2569 character* 100:: zimm2570 integer *4:: itysol3148 character*mxrs :: zimm 3149 integer :: itysol 2571 3150 logical :: isolscl 2572 real*8dimension(100) :: rsstrg3151 double precision dimension(100) :: rsstrg 2573 3152 character dimension(35,4) :: rsnmcd 2574 3153 character dimension(35) :: onltcd … … 2576 3155 integer :: upchswitch 2577 3156 double precision :: bgsprob 2578 integer *4dimension(10) :: nvwml2579 integer *4dimension(10) :: ivwml12580 integer *4dimension(10) :: n14ml2581 integer *4dimension(10) :: i14ml12582 integer *4dimension(2600) :: ivwat12583 integer *4dimension(2600) :: ivwat22584 integer *4dimension(2600) :: i14at12585 integer *4dimension(2600) :: i14at22586 integer *4dimension(10400) :: lvwat12587 integer *4dimension(10400) :: lvwat22588 integer *4dimension(10400) :: l14at2589 integer *4dimension(10400) :: ixatvw2590 integer *4dimension(10400) :: ixat142591 real*8dimension(800) :: olvlvr2592 real*8dimension(800) :: vlvr2593 real*8dimension(800) :: axvr2594 real*8:: beta2595 real*8dimension(18,18) :: c_f2596 real*8dimension(18,18) :: a_f2597 real*8dimension(4,6) :: chb_f2598 real*8dimension(4,6) :: ahb_f2599 real*8dimension(19) :: e0to_f2600 real*8dimension(19) :: sgto_f2601 real*8dimension(19) :: rnto_f2602 real*8:: plt_f2603 real*8:: slp_f2604 real*8:: cohb_f3157 integer dimension(10) :: nvwml 3158 integer dimension(10) :: ivwml1 3159 integer dimension(10) :: n14ml 3160 integer dimension(10) :: i14ml1 3161 integer dimension(2600) :: ivwat1 3162 integer dimension(2600) :: ivwat2 3163 integer dimension(2600) :: i14at1 3164 integer dimension(2600) :: i14at2 3165 integer dimension(10400) :: lvwat1 3166 integer dimension(10400) :: lvwat2 3167 integer dimension(10400) :: l14at 3168 integer dimension(10400) :: ixatvw 3169 integer dimension(10400) :: ixat14 3170 double precision dimension(800) :: olvlvr 3171 double precision dimension(800) :: vlvr 3172 double precision dimension(800) :: axvr 3173 double precision :: beta 3174 double precision dimension(18,18) :: c_f 3175 double precision dimension(18,18) :: a_f 3176 double precision dimension(4,6) :: chb_f 3177 double precision dimension(4,6) :: ahb_f 3178 double precision dimension(19) :: e0to_f 3179 double precision dimension(19) :: sgto_f 3180 double precision dimension(19) :: rnto_f 3181 double precision :: plt_f 3182 double precision :: slp_f 3183 double precision :: cohb_f 2605 3184 common /v_sol/ vdvol,asa,asap,asah 2606 3185 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 2659 3238 subroutine zimmer(nresi) ! in :smmp:zimmer.f 2660 3239 integer*4 intent(in) :: nresi 2661 real*8:: vdvol2662 real*8:: asa2663 real*8:: asap2664 real*8:: asah2665 real*8dimension(2600) :: cgat2666 real*8dimension(2600) :: xbaat2667 real*8dimension(2600) :: ybaat2668 real*8dimension(2600) :: zbaat2669 real*8dimension(2600) :: baat2670 real*8dimension(2600) :: snbaat2671 real*8dimension(2600) :: csbaat2672 real*8dimension(2600) :: xtoat2673 real*8dimension(2600) :: ytoat2674 real*8dimension(2600) :: ztoat2675 real*8dimension(2600) :: toat2676 real*8dimension(2600) :: sntoat2677 real*8dimension(2600) :: cstoat2678 real*8dimension(2600) :: blat2679 real*8dimension(2602) :: xat2680 real*8dimension(2602) :: yat2681 real*8dimension(2602) :: zat2682 integer *4dimension(100,100) :: ijcont2683 integer *4dimension(100) :: ind_alf3240 double precision :: vdvol 3241 double precision :: asa 3242 double precision :: asap 3243 double precision :: asah 3244 integer dimension(2600) :: cgat 3245 double precision dimension(2600) :: xbaat 3246 double precision dimension(2600) :: ybaat 3247 double precision dimension(2600) :: zbaat 3248 double precision dimension(2600) :: baat 3249 double precision dimension(2600) :: snbaat 3250 double precision dimension(2600) :: csbaat 3251 double precision dimension(2600) :: xtoat 3252 double precision dimension(2600) :: ytoat 3253 double precision dimension(2600) :: ztoat 3254 double precision dimension(2600) :: toat 3255 double precision dimension(2600) :: sntoat 3256 double precision dimension(2600) :: cstoat 3257 double precision dimension(2600) :: blat 3258 double precision dimension(2602) :: xat 3259 double precision dimension(2602) :: yat 3260 double precision dimension(2602) :: zat 3261 integer dimension(100,100) :: ijcont 3262 integer dimension(100) :: ind_alf 2684 3263 logical dimension(18) :: do_s 2685 3264 logical dimension(18) :: ac_s 2686 3265 character dimension(500,4) :: nmrt 2687 3266 character dimension(1000,3) :: nmvrrt 2688 integer *4:: nvr2689 real*8dimension(9,18) :: coef_sl2690 real*8dimension(9,18) :: rad_vdw2691 real*8dimension(100) :: surfres2692 integer *4:: ntyhb2693 integer *4dimension(100) :: ixtyhb2694 integer *4dimension(100) :: nutyhb2695 integer *4dimension(10,10) :: mmhb2696 character dimension( 4,2600) :: nmat2697 integer *4:: lunlib2698 integer *4:: lunseq2699 integer *4:: lunchg2700 integer *4:: lunvar2701 integer *4:: lunrst3267 integer :: nvr 3268 double precision dimension(9,18) :: coef_sl 3269 double precision dimension(9,18) :: rad_vdw 3270 double precision dimension(100) :: surfres 3271 integer :: ntyhb 3272 integer dimension(100) :: ixtyhb 3273 integer dimension(100) :: nutyhb 3274 integer dimension(10,10) :: mmhb 3275 character dimension(2600,4) :: nmat 3276 integer :: lunlib 3277 integer :: lunseq 3278 integer :: lunchg 3279 integer :: lunvar 3280 integer :: lunrst 2702 3281 logical dimension(800) :: isrfvr 2703 real*8dimension(500) :: pbrt2704 real*8dimension(1000) :: vuvrrt2705 real*8dimension(1000) :: dvvrrt2706 integer *4dimension(2600) :: ityat2707 integer *4dimension(2600) :: iowat2708 integer *4dimension(2600) :: iyowat2709 integer *4dimension(2600) :: nbdat2710 integer *4dimension(3,2600) :: ibdat2711 integer *4dimension(3,2600) :: iybdat2712 integer *4dimension(2600) :: ixmsat2713 real*8:: ehm2714 real*8dimension(18) :: atpl2715 real*8dimension(18) :: efel2716 real*8dimension(18) :: emin2717 real*8dimension(18) :: rmin2718 real*8dimension(4,6) :: chb_s2719 real*8dimension(4,6) :: ahb_s2720 real*8dimension(19) :: e0to_s2721 real*8dimension(19) :: sgto_s2722 real*8dimension(19) :: rnto_s2723 real*8:: eps_s2724 real*8dimension(2000,3) :: spoint3282 double precision dimension(500) :: pbrt 3283 double precision dimension(1000) :: vuvrrt 3284 double precision dimension(1000) :: dvvrrt 3285 integer dimension(2600) :: ityat 3286 integer dimension(2600) :: iowat 3287 integer dimension(2600) :: iyowat 3288 integer dimension(2600) :: nbdat 3289 integer dimension(3,2600) :: ibdat 3290 integer dimension(3,2600) :: iybdat 3291 integer dimension(2600) :: ixmsat 3292 double precision :: ehm 3293 double precision dimension(18) :: atpl 3294 double precision dimension(18) :: efel 3295 double precision dimension(18) :: emin 3296 double precision dimension(18) :: rmin 3297 double precision dimension(4,6) :: chb_s 3298 double precision dimension(4,6) :: ahb_s 3299 double precision dimension(19) :: e0to_s 3300 double precision dimension(19) :: sgto_s 3301 double precision dimension(19) :: rnto_s 3302 double precision :: eps_s 3303 double precision dimension(2000,3) :: spoint 2725 3304 logical dimension(18) :: do_f 2726 3305 logical dimension(18) :: ac_f … … 2730 3309 character*80 :: varfil 2731 3310 character*80 :: rstfil 2732 integer *4:: ntlml2733 integer *4dimension(10) :: irsml12734 integer *4dimension(10) :: irsml22735 integer *4dimension(10) :: ivrml12736 integer *4dimension(10) :: nvrml2737 integer *4dimension(10) :: imsml12738 integer *4dimension(10) :: nmsml2739 integer *4dimension(10) :: iadml12740 integer *4dimension(10) :: nadml2741 integer *4dimension(3,10) :: ixrfpt2742 integer *4dimension(2600) :: ixatp2743 integer *4:: ireg2744 real*8dimension(100) :: blath2745 real*8dimension(100) :: baath2746 real*8dimension(100) :: toath2747 real*8dimension(100) :: cgath2748 integer *4dimension(100,100) :: iref2749 integer *4:: nci3311 integer :: ntlml 3312 integer dimension(10) :: irsml1 3313 integer dimension(10) :: irsml2 3314 integer dimension(10) :: ivrml1 3315 integer dimension(10) :: nvrml 3316 integer dimension(10) :: imsml1 3317 integer dimension(10) :: nmsml 3318 integer dimension(10) :: iadml1 3319 integer dimension(10) :: nadml 3320 integer dimension(3,10) :: ixrfpt 3321 integer dimension(2600) :: ixatp 3322 integer :: ireg 3323 double precision dimension(100) :: blath 3324 double precision dimension(100) :: baath 3325 double precision dimension(100) :: toath 3326 double precision dimension(100) :: cgath 3327 integer dimension(100,100) :: iref 3328 integer :: nci 2750 3329 logical :: flex 2751 3330 logical :: tesgrd 2752 3331 logical :: sh2 2753 3332 logical :: epsd 2754 integer *4:: ientyp2755 real*8:: rgyh2756 real*8:: rgyp2757 integer *4:: idloa2758 integer *4:: idloz2759 integer *4:: idupa2760 integer *4:: idupz3333 integer :: ientyp 3334 double precision :: rgyh 3335 double precision :: rgyp 3336 integer :: idloa 3337 integer :: idloz 3338 integer :: idupa 3339 integer :: idupz 2761 3340 integer :: myrank 2762 3341 integer :: no … … 2765 3344 character dimension(100,4) :: nmath 2766 3345 character dimension(100,3) :: nmvrh 2767 integer *4dimension(100) :: ityath2768 integer *4dimension(100) :: iowath2769 integer *4dimension(100) :: iyowath2770 integer *4dimension(100) :: nbdath2771 integer *4dimension(3,100) :: ibdath2772 integer *4dimension(3,100) :: iybdath2773 integer *4dimension(100) :: ityvrh2774 integer *4dimension(100) :: iclvrh2775 integer *4dimension(100) :: iatvrh3346 integer dimension(100) :: ityath 3347 integer dimension(100) :: iowath 3348 integer dimension(100) :: iyowath 3349 integer dimension(100) :: nbdath 3350 integer dimension(3,100) :: ibdath 3351 integer dimension(3,100) :: iybdath 3352 integer dimension(100) :: ityvrh 3353 integer dimension(100) :: iclvrh 3354 integer dimension(100) :: iatvrh 2776 3355 character dimension(100,4) :: seq 2777 real*8dimension(2600) :: rvdw2778 real*8dimension(2600) :: sigma2779 real*8dimension(2600,3) :: gradan2780 integer *4dimension(18,18) :: ihbty2781 integer *4:: npnt3356 double precision dimension(2600) :: rvdw 3357 double precision dimension(2600) :: sigma 3358 double precision dimension(2600,3) :: gradan 3359 integer dimension(18,18) :: ihbty 3360 integer :: npnt 2782 3361 character dimension(10,80) :: nmml 2783 real*8dimension(18,18) :: cij2784 real*8dimension(18,18) :: aij2785 real*8dimension(18,18) :: a142786 real*8dimension(18,18) :: chb2787 real*8dimension(18,18) :: ahb2788 real*8dimension(19) :: e0to2789 real*8dimension(19) :: sgto2790 real*8dimension(19) :: rnto2791 real*8dimension(19) :: esnto2792 real*8:: conv2793 real*8:: plt2794 real*8:: slp2795 real*8:: cohb2796 integer *4dimension(100) :: iatrs12797 integer *4dimension(100) :: iatrs22798 integer *4dimension(100) :: ixatrs2799 integer *4dimension(100) :: ivrrs12800 integer *4dimension(100) :: nvrrs2801 integer *4:: ntlrt2802 integer *4:: ntlsu2803 integer *4dimension(500) :: i1vrrt2804 integer *4dimension(500) :: i2vrrt2805 integer *4dimension(4800) :: iprtsu2806 integer *4dimension(800) :: i1rtsu2807 integer *4dimension(800) :: nrtsu2808 integer *4dimension(800) :: i1vrsu2809 integer *4dimension(800) :: i2vrsu2810 integer *4dimension(800) :: ipvrsu2811 real*8dimension(3,10) :: rfpt2812 real*8dimension(6,10) :: gbpr2813 real*8dimension(3,10) :: xrfax2814 real*8dimension(3,10) :: yrfax2815 real*8dimension(3,10) :: zrfax3362 double precision dimension(18,18) :: cij 3363 double precision dimension(18,18) :: aij 3364 double precision dimension(18,18) :: a14 3365 double precision dimension(18,18) :: chb 3366 double precision dimension(18,18) :: ahb 3367 double precision dimension(19) :: e0to 3368 double precision dimension(19) :: sgto 3369 double precision dimension(19) :: rnto 3370 double precision dimension(19) :: esnto 3371 double precision :: conv 3372 double precision :: plt 3373 double precision :: slp 3374 double precision :: cohb 3375 integer dimension(100) :: iatrs1 3376 integer dimension(100) :: iatrs2 3377 integer dimension(100) :: ixatrs 3378 integer dimension(100) :: ivrrs1 3379 integer dimension(100) :: nvrrs 3380 integer :: ntlrt 3381 integer :: ntlsu 3382 integer dimension(500) :: i1vrrt 3383 integer dimension(500) :: i2vrrt 3384 integer dimension(4800) :: iprtsu 3385 integer dimension(800) :: i1rtsu 3386 integer dimension(800) :: nrtsu 3387 integer dimension(800) :: i1vrsu 3388 integer dimension(800) :: i2vrsu 3389 integer dimension(800) :: ipvrsu 3390 double precision dimension(3,10) :: rfpt 3391 double precision dimension(6,10) :: gbpr 3392 double precision dimension(3,10) :: xrfax 3393 double precision dimension(3,10) :: yrfax 3394 double precision dimension(3,10) :: zrfax 2816 3395 logical dimension(800) :: fxvr 2817 real*8:: eyel2818 real*8:: eyvw2819 real*8:: eyhb2820 real*8:: eyvr2821 real*8:: eysm2822 real*8:: eysl2823 real*8:: eyrg2824 real*8:: eyslh2825 real*8:: eyslp2826 real*8:: eyab2827 real*8:: eysmi2828 real*8:: eyhbi2829 real*8:: eyeli2830 real*8:: eyvwi2831 real*8dimension(800) :: gdeyvr2832 real*8dimension(800) :: gdeyrg2833 real*8dimension(800) :: gdeysl2834 real*8dimension(60) :: gdeygb2835 real*8:: wtey2836 real*8:: wtrg2837 integer *4dimension(800) :: iatvr2838 integer *4dimension(800) :: ityvr2839 integer *4dimension(800) :: iclvr2840 integer *4dimension(800) :: iorvr2841 integer *4dimension(800) :: imsvr12842 integer *4dimension(800) :: imsvr22843 integer *4dimension(2400) :: latms12844 integer *4dimension(2400) :: latms22845 integer *4dimension(800) :: iadvr12846 integer *4dimension(800) :: iadvr22847 integer *4dimension(800) :: ladvr2848 integer *4dimension(800) :: idvr3396 double precision :: eyel 3397 double precision :: eyvw 3398 double precision :: eyhb 3399 double precision :: eyvr 3400 double precision :: eysm 3401 double precision :: eysl 3402 double precision :: eyrg 3403 double precision :: eyslh 3404 double precision :: eyslp 3405 double precision :: eyab 3406 double precision :: eysmi 3407 double precision :: eyhbi 3408 double precision :: eyeli 3409 double precision :: eyvwi 3410 double precision dimension(800) :: gdeyvr 3411 double precision dimension(800) :: gdeyrg 3412 double precision dimension(800) :: gdeysl 3413 double precision dimension(60) :: gdeygb 3414 double precision :: wtey 3415 double precision :: wtrg 3416 integer dimension(800) :: iatvr 3417 integer dimension(800) :: ityvr 3418 integer dimension(800) :: iclvr 3419 integer dimension(800) :: iorvr 3420 integer dimension(800) :: imsvr1 3421 integer dimension(800) :: imsvr2 3422 integer dimension(2400) :: latms1 3423 integer dimension(2400) :: latms2 3424 integer dimension(800) :: iadvr1 3425 integer dimension(800) :: iadvr2 3426 integer dimension(800) :: ladvr 3427 integer dimension(800) :: idvr 2849 3428 integer :: enysolct 2850 character dimension( 3,800) :: nmvr2851 real*8:: boxsize3429 character dimension(800,3) :: nmvr 3430 double precision :: boxsize 2852 3431 integer :: seed 2853 character* 100:: zimm2854 integer *4:: itysol3432 character*mxrs :: zimm 3433 integer :: itysol 2855 3434 logical :: isolscl 2856 real*8dimension(100) :: rsstrg3435 double precision dimension(100) :: rsstrg 2857 3436 character dimension(35,4) :: rsnmcd 2858 3437 character dimension(35) :: onltcd … … 2860 3439 integer :: upchswitch 2861 3440 double precision :: bgsprob 2862 integer *4dimension(10) :: nvwml2863 integer *4dimension(10) :: ivwml12864 integer *4dimension(10) :: n14ml2865 integer *4dimension(10) :: i14ml12866 integer *4dimension(2600) :: ivwat12867 integer *4dimension(2600) :: ivwat22868 integer *4dimension(2600) :: i14at12869 integer *4dimension(2600) :: i14at22870 integer *4dimension(10400) :: lvwat12871 integer *4dimension(10400) :: lvwat22872 integer *4dimension(10400) :: l14at2873 integer *4dimension(10400) :: ixatvw2874 integer *4dimension(10400) :: ixat142875 real*8dimension(800) :: olvlvr2876 real*8dimension(800) :: vlvr2877 real*8dimension(800) :: axvr2878 real*8:: beta2879 real*8dimension(18,18) :: c_f2880 real*8dimension(18,18) :: a_f2881 real*8dimension(4,6) :: chb_f2882 real*8dimension(4,6) :: ahb_f2883 real*8dimension(19) :: e0to_f2884 real*8dimension(19) :: sgto_f2885 real*8dimension(19) :: rnto_f2886 real*8:: plt_f2887 real*8:: slp_f2888 real*8:: cohb_f3441 integer dimension(10) :: nvwml 3442 integer dimension(10) :: ivwml1 3443 integer dimension(10) :: n14ml 3444 integer dimension(10) :: i14ml1 3445 integer dimension(2600) :: ivwat1 3446 integer dimension(2600) :: ivwat2 3447 integer dimension(2600) :: i14at1 3448 integer dimension(2600) :: i14at2 3449 integer dimension(10400) :: lvwat1 3450 integer dimension(10400) :: lvwat2 3451 integer dimension(10400) :: l14at 3452 integer dimension(10400) :: ixatvw 3453 integer dimension(10400) :: ixat14 3454 double precision dimension(800) :: olvlvr 3455 double precision dimension(800) :: vlvr 3456 double precision dimension(800) :: axvr 3457 double precision :: beta 3458 double precision dimension(18,18) :: c_f 3459 double precision dimension(18,18) :: a_f 3460 double precision dimension(4,6) :: chb_f 3461 double precision dimension(4,6) :: ahb_f 3462 double precision dimension(19) :: e0to_f 3463 double precision dimension(19) :: sgto_f 3464 double precision dimension(19) :: rnto_f 3465 double precision :: plt_f 3466 double precision :: slp_f 3467 double precision :: cohb_f 2889 3468 common /v_sol/ vdvol,asa,asap,asah 2890 3469 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 2945 3524 integer intent(in) :: nswp 2946 3525 integer intent(in) :: nmes 2947 double precision intent(in) 2948 logical optional, intent(in) :: lrand=12949 real*8:: vdvol2950 real*8:: asa2951 real*8:: asap2952 real*8:: asah2953 real*8dimension(2600) :: cgat2954 real*8dimension(2600) :: xbaat2955 real*8dimension(2600) :: ybaat2956 real*8dimension(2600) :: zbaat2957 real*8dimension(2600) :: baat2958 real*8dimension(2600) :: snbaat2959 real*8dimension(2600) :: csbaat2960 real*8dimension(2600) :: xtoat2961 real*8dimension(2600) :: ytoat2962 real*8dimension(2600) :: ztoat2963 real*8dimension(2600) :: toat2964 real*8dimension(2600) :: sntoat2965 real*8dimension(2600) :: cstoat2966 real*8dimension(2600) :: blat2967 real*8dimension(2602) :: xat2968 real*8dimension(2602) :: yat2969 real*8dimension(2602) :: zat2970 integer *4dimension(100,100) :: ijcont2971 integer *4dimension(100) :: ind_alf3526 double precision intent(in):: temp 3527 logical optional, intent(in) :: lrand=1 3528 double precision :: vdvol 3529 double precision :: asa 3530 double precision :: asap 3531 double precision :: asah 3532 integer dimension(2600) :: cgat 3533 double precision dimension(2600) :: xbaat 3534 double precision dimension(2600) :: ybaat 3535 double precision dimension(2600) :: zbaat 3536 double precision dimension(2600) :: baat 3537 double precision dimension(2600) :: snbaat 3538 double precision dimension(2600) :: csbaat 3539 double precision dimension(2600) :: xtoat 3540 double precision dimension(2600) :: ytoat 3541 double precision dimension(2600) :: ztoat 3542 double precision dimension(2600) :: toat 3543 double precision dimension(2600) :: sntoat 3544 double precision dimension(2600) :: cstoat 3545 double precision dimension(2600) :: blat 3546 double precision dimension(2602) :: xat 3547 double precision dimension(2602) :: yat 3548 double precision dimension(2602) :: zat 3549 integer dimension(100,100) :: ijcont 3550 integer dimension(100) :: ind_alf 2972 3551 logical dimension(18) :: do_s 2973 3552 logical dimension(18) :: ac_s 2974 3553 character dimension(500,4) :: nmrt 2975 3554 character dimension(1000,3) :: nmvrrt 2976 integer *4:: nvr2977 real*8dimension(9,18) :: coef_sl2978 real*8dimension(9,18) :: rad_vdw2979 real*8dimension(100) :: surfres2980 integer *4:: ntyhb2981 integer *4dimension(100) :: ixtyhb2982 integer *4dimension(100) :: nutyhb2983 integer *4dimension(10,10) :: mmhb2984 character dimension( 4,2600) :: nmat2985 integer *4:: lunlib2986 integer *4:: lunseq2987 integer *4:: lunchg2988 integer *4:: lunvar2989 integer *4:: lunrst3555 integer :: nvr 3556 double precision dimension(9,18) :: coef_sl 3557 double precision dimension(9,18) :: rad_vdw 3558 double precision dimension(100) :: surfres 3559 integer :: ntyhb 3560 integer dimension(100) :: ixtyhb 3561 integer dimension(100) :: nutyhb 3562 integer dimension(10,10) :: mmhb 3563 character dimension(2600,4) :: nmat 3564 integer :: lunlib 3565 integer :: lunseq 3566 integer :: lunchg 3567 integer :: lunvar 3568 integer :: lunrst 2990 3569 logical dimension(800) :: isrfvr 2991 real*8dimension(500) :: pbrt2992 real*8dimension(1000) :: vuvrrt2993 real*8dimension(1000) :: dvvrrt2994 integer *4dimension(2600) :: ityat2995 integer *4dimension(2600) :: iowat2996 integer *4dimension(2600) :: iyowat2997 integer *4dimension(2600) :: nbdat2998 integer *4dimension(3,2600) :: ibdat2999 integer *4dimension(3,2600) :: iybdat3000 integer *4dimension(2600) :: ixmsat3001 real*8:: ehm3002 real*8dimension(18) :: atpl3003 real*8dimension(18) :: efel3004 real*8dimension(18) :: emin3005 real*8dimension(18) :: rmin3006 real*8dimension(4,6) :: chb_s3007 real*8dimension(4,6) :: ahb_s3008 real*8dimension(19) :: e0to_s3009 real*8dimension(19) :: sgto_s3010 real*8dimension(19) :: rnto_s3011 real*8:: eps_s3012 real*8dimension(2000,3) :: spoint3570 double precision dimension(500) :: pbrt 3571 double precision dimension(1000) :: vuvrrt 3572 double precision dimension(1000) :: dvvrrt 3573 integer dimension(2600) :: ityat 3574 integer dimension(2600) :: iowat 3575 integer dimension(2600) :: iyowat 3576 integer dimension(2600) :: nbdat 3577 integer dimension(3,2600) :: ibdat 3578 integer dimension(3,2600) :: iybdat 3579 integer dimension(2600) :: ixmsat 3580 double precision :: ehm 3581 double precision dimension(18) :: atpl 3582 double precision dimension(18) :: efel 3583 double precision dimension(18) :: emin 3584 double precision dimension(18) :: rmin 3585 double precision dimension(4,6) :: chb_s 3586 double precision dimension(4,6) :: ahb_s 3587 double precision dimension(19) :: e0to_s 3588 double precision dimension(19) :: sgto_s 3589 double precision dimension(19) :: rnto_s 3590 double precision :: eps_s 3591 double precision dimension(2000,3) :: spoint 3013 3592 logical dimension(18) :: do_f 3014 3593 logical dimension(18) :: ac_f … … 3018 3597 character*80 :: varfil 3019 3598 character*80 :: rstfil 3020 integer *4:: ntlml3021 integer *4dimension(10) :: irsml13022 integer *4dimension(10) :: irsml23023 integer *4dimension(10) :: ivrml13024 integer *4dimension(10) :: nvrml3025 integer *4dimension(10) :: imsml13026 integer *4dimension(10) :: nmsml3027 integer *4dimension(10) :: iadml13028 integer *4dimension(10) :: nadml3029 integer *4dimension(3,10) :: ixrfpt3030 integer *4dimension(2600) :: ixatp3031 integer *4:: ireg3032 real*8dimension(100) :: blath3033 real*8dimension(100) :: baath3034 real*8dimension(100) :: toath3035 real*8dimension(100) :: cgath3036 integer *4dimension(100,100) :: iref3037 integer *4:: nci3599 integer :: ntlml 3600 integer dimension(10) :: irsml1 3601 integer dimension(10) :: irsml2 3602 integer dimension(10) :: ivrml1 3603 integer dimension(10) :: nvrml 3604 integer dimension(10) :: imsml1 3605 integer dimension(10) :: nmsml 3606 integer dimension(10) :: iadml1 3607 integer dimension(10) :: nadml 3608 integer dimension(3,10) :: ixrfpt 3609 integer dimension(2600) :: ixatp 3610 integer :: ireg 3611 double precision dimension(100) :: blath 3612 double precision dimension(100) :: baath 3613 double precision dimension(100) :: toath 3614 double precision dimension(100) :: cgath 3615 integer dimension(100,100) :: iref 3616 integer :: nci 3038 3617 logical :: flex 3039 3618 logical :: tesgrd 3040 3619 logical :: sh2 3041 3620 logical :: epsd 3042 integer *4:: ientyp3043 real*8:: rgyh3044 real*8:: rgyp3045 integer *4:: idloa3046 integer *4:: idloz3047 integer *4:: idupa3048 integer *4:: idupz3621 integer :: ientyp 3622 double precision :: rgyh 3623 double precision :: rgyp 3624 integer :: idloa 3625 integer :: idloz 3626 integer :: idupa 3627 integer :: idupz 3049 3628 integer :: myrank 3050 3629 integer :: no … … 3053 3632 character dimension(100,4) :: nmath 3054 3633 character dimension(100,3) :: nmvrh 3055 integer *4dimension(100) :: ityath3056 integer *4dimension(100) :: iowath3057 integer *4dimension(100) :: iyowath3058 integer *4dimension(100) :: nbdath3059 integer *4dimension(3,100) :: ibdath3060 integer *4dimension(3,100) :: iybdath3061 integer *4dimension(100) :: ityvrh3062 integer *4dimension(100) :: iclvrh3063 integer *4dimension(100) :: iatvrh3634 integer dimension(100) :: ityath 3635 integer dimension(100) :: iowath 3636 integer dimension(100) :: iyowath 3637 integer dimension(100) :: nbdath 3638 integer dimension(3,100) :: ibdath 3639 integer dimension(3,100) :: iybdath 3640 integer dimension(100) :: ityvrh 3641 integer dimension(100) :: iclvrh 3642 integer dimension(100) :: iatvrh 3064 3643 character dimension(100,4) :: seq 3065 real*8dimension(2600) :: rvdw3066 real*8dimension(2600) :: sigma3067 real*8dimension(2600,3) :: gradan3068 integer *4dimension(18,18) :: ihbty3069 integer *4:: npnt3644 double precision dimension(2600) :: rvdw 3645 double precision dimension(2600) :: sigma 3646 double precision dimension(2600,3) :: gradan 3647 integer dimension(18,18) :: ihbty 3648 integer :: npnt 3070 3649 character dimension(10,80) :: nmml 3071 real*8dimension(18,18) :: cij3072 real*8dimension(18,18) :: aij3073 real*8dimension(18,18) :: a143074 real*8dimension(18,18) :: chb3075 real*8dimension(18,18) :: ahb3076 real*8dimension(19) :: e0to3077 real*8dimension(19) :: sgto3078 real*8dimension(19) :: rnto3079 real*8dimension(19) :: esnto3080 real*8:: conv3081 real*8:: plt3082 real*8:: slp3083 real*8:: cohb3084 integer *4dimension(100) :: iatrs13085 integer *4dimension(100) :: iatrs23086 integer *4dimension(100) :: ixatrs3087 integer *4dimension(100) :: ivrrs13088 integer *4dimension(100) :: nvrrs3089 integer *4:: ntlrt3090 integer *4:: ntlsu3091 integer *4dimension(500) :: i1vrrt3092 integer *4dimension(500) :: i2vrrt3093 integer *4dimension(4800) :: iprtsu3094 integer *4dimension(800) :: i1rtsu3095 integer *4dimension(800) :: nrtsu3096 integer *4dimension(800) :: i1vrsu3097 integer *4dimension(800) :: i2vrsu3098 integer *4dimension(800) :: ipvrsu3099 real*8dimension(3,10) :: rfpt3100 real*8dimension(6,10) :: gbpr3101 real*8dimension(3,10) :: xrfax3102 real*8dimension(3,10) :: yrfax3103 real*8dimension(3,10) :: zrfax3650 double precision dimension(18,18) :: cij 3651 double precision dimension(18,18) :: aij 3652 double precision dimension(18,18) :: a14 3653 double precision dimension(18,18) :: chb 3654 double precision dimension(18,18) :: ahb 3655 double precision dimension(19) :: e0to 3656 double precision dimension(19) :: sgto 3657 double precision dimension(19) :: rnto 3658 double precision dimension(19) :: esnto 3659 double precision :: conv 3660 double precision :: plt 3661 double precision :: slp 3662 double precision :: cohb 3663 integer dimension(100) :: iatrs1 3664 integer dimension(100) :: iatrs2 3665 integer dimension(100) :: ixatrs 3666 integer dimension(100) :: ivrrs1 3667 integer dimension(100) :: nvrrs 3668 integer :: ntlrt 3669 integer :: ntlsu 3670 integer dimension(500) :: i1vrrt 3671 integer dimension(500) :: i2vrrt 3672 integer dimension(4800) :: iprtsu 3673 integer dimension(800) :: i1rtsu 3674 integer dimension(800) :: nrtsu 3675 integer dimension(800) :: i1vrsu 3676 integer dimension(800) :: i2vrsu 3677 integer dimension(800) :: ipvrsu 3678 double precision dimension(3,10) :: rfpt 3679 double precision dimension(6,10) :: gbpr 3680 double precision dimension(3,10) :: xrfax 3681 double precision dimension(3,10) :: yrfax 3682 double precision dimension(3,10) :: zrfax 3104 3683 logical dimension(800) :: fxvr 3105 real*8:: eyel3106 real*8:: eyvw3107 real*8:: eyhb3108 real*8:: eyvr3109 real*8:: eysm3110 real*8:: eysl3111 real*8:: eyrg3112 real*8:: eyslh3113 real*8:: eyslp3114 real*8:: eyab3115 real*8:: eysmi3116 real*8:: eyhbi3117 real*8:: eyeli3118 real*8:: eyvwi3119 real*8dimension(800) :: gdeyvr3120 real*8dimension(800) :: gdeyrg3121 real*8dimension(800) :: gdeysl3122 real*8dimension(60) :: gdeygb3123 real*8:: wtey3124 real*8:: wtrg3125 integer *4dimension(800) :: iatvr3126 integer *4dimension(800) :: ityvr3127 integer *4dimension(800) :: iclvr3128 integer *4dimension(800) :: iorvr3129 integer *4dimension(800) :: imsvr13130 integer *4dimension(800) :: imsvr23131 integer *4dimension(2400) :: latms13132 integer *4dimension(2400) :: latms23133 integer *4dimension(800) :: iadvr13134 integer *4dimension(800) :: iadvr23135 integer *4dimension(800) :: ladvr3136 integer *4dimension(800) :: idvr3684 double precision :: eyel 3685 double precision :: eyvw 3686 double precision :: eyhb 3687 double precision :: eyvr 3688 double precision :: eysm 3689 double precision :: eysl 3690 double precision :: eyrg 3691 double precision :: eyslh 3692 double precision :: eyslp 3693 double precision :: eyab 3694 double precision :: eysmi 3695 double precision :: eyhbi 3696 double precision :: eyeli 3697 double precision :: eyvwi 3698 double precision dimension(800) :: gdeyvr 3699 double precision dimension(800) :: gdeyrg 3700 double precision dimension(800) :: gdeysl 3701 double precision dimension(60) :: gdeygb 3702 double precision :: wtey 3703 double precision :: wtrg 3704 integer dimension(800) :: iatvr 3705 integer dimension(800) :: ityvr 3706 integer dimension(800) :: iclvr 3707 integer dimension(800) :: iorvr 3708 integer dimension(800) :: imsvr1 3709 integer dimension(800) :: imsvr2 3710 integer dimension(2400) :: latms1 3711 integer dimension(2400) :: latms2 3712 integer dimension(800) :: iadvr1 3713 integer dimension(800) :: iadvr2 3714 integer dimension(800) :: ladvr 3715 integer dimension(800) :: idvr 3137 3716 integer :: enysolct 3138 character dimension( 3,800) :: nmvr3139 real*8:: boxsize3717 character dimension(800,3) :: nmvr 3718 double precision :: boxsize 3140 3719 integer :: seed 3141 character* 100:: zimm3142 integer *4:: itysol3720 character*mxrs :: zimm 3721 integer :: itysol 3143 3722 logical :: isolscl 3144 real*8dimension(100) :: rsstrg3723 double precision dimension(100) :: rsstrg 3145 3724 character dimension(35,4) :: rsnmcd 3146 3725 character dimension(35) :: onltcd … … 3148 3727 integer :: upchswitch 3149 3728 double precision :: bgsprob 3150 integer *4dimension(10) :: nvwml3151 integer *4dimension(10) :: ivwml13152 integer *4dimension(10) :: n14ml3153 integer *4dimension(10) :: i14ml13154 integer *4dimension(2600) :: ivwat13155 integer *4dimension(2600) :: ivwat23156 integer *4dimension(2600) :: i14at13157 integer *4dimension(2600) :: i14at23158 integer *4dimension(10400) :: lvwat13159 integer *4dimension(10400) :: lvwat23160 integer *4dimension(10400) :: l14at3161 integer *4dimension(10400) :: ixatvw3162 integer *4dimension(10400) :: ixat143163 real*8dimension(800) :: olvlvr3164 real*8dimension(800) :: vlvr3165 real*8dimension(800) :: axvr3166 real*8:: beta3167 real*8dimension(18,18) :: c_f3168 real*8dimension(18,18) :: a_f3169 real*8dimension(4,6) :: chb_f3170 real*8dimension(4,6) :: ahb_f3171 real*8dimension(19) :: e0to_f3172 real*8dimension(19) :: sgto_f3173 real*8dimension(19) :: rnto_f3174 real*8:: plt_f3175 real*8:: slp_f3176 real*8:: cohb_f3729 integer dimension(10) :: nvwml 3730 integer dimension(10) :: ivwml1 3731 integer dimension(10) :: n14ml 3732 integer dimension(10) :: i14ml1 3733 integer dimension(2600) :: ivwat1 3734 integer dimension(2600) :: ivwat2 3735 integer dimension(2600) :: i14at1 3736 integer dimension(2600) :: i14at2 3737 integer dimension(10400) :: lvwat1 3738 integer dimension(10400) :: lvwat2 3739 integer dimension(10400) :: l14at 3740 integer dimension(10400) :: ixatvw 3741 integer dimension(10400) :: ixat14 3742 double precision dimension(800) :: olvlvr 3743 double precision dimension(800) :: vlvr 3744 double precision dimension(800) :: axvr 3745 double precision :: beta 3746 double precision dimension(18,18) :: c_f 3747 double precision dimension(18,18) :: a_f 3748 double precision dimension(4,6) :: chb_f 3749 double precision dimension(4,6) :: ahb_f 3750 double precision dimension(19) :: e0to_f 3751 double precision dimension(19) :: sgto_f 3752 double precision dimension(19) :: rnto_f 3753 double precision :: plt_f 3754 double precision :: slp_f 3755 double precision :: cohb_f 3177 3756 common /v_sol/ vdvol,asa,asap,asah 3178 3757 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 3230 3809 end subroutine canon 3231 3810 subroutine outpdb(nml,filename) ! in :smmp:outpdb.f 3232 integer*4 :: nml3233 character*(*) :: filename3234 real*8:: vdvol3235 real*8:: asa3236 real*8:: asap3237 real*8:: asah3238 real*8dimension(2600) :: cgat3239 real*8dimension(2600) :: xbaat3240 real*8dimension(2600) :: ybaat3241 real*8dimension(2600) :: zbaat3242 real*8dimension(2600) :: baat3243 real*8dimension(2600) :: snbaat3244 real*8dimension(2600) :: csbaat3245 real*8dimension(2600) :: xtoat3246 real*8dimension(2600) :: ytoat3247 real*8dimension(2600) :: ztoat3248 real*8dimension(2600) :: toat3249 real*8dimension(2600) :: sntoat3250 real*8dimension(2600) :: cstoat3251 real*8dimension(2600) :: blat3252 real*8dimension(2602) :: xat3253 real*8dimension(2602) :: yat3254 real*8dimension(2602) :: zat3255 integer *4dimension(100,100) :: ijcont3256 integer *4dimension(100) :: ind_alf3811 integer*4 intent(in) :: nml 3812 character*(*) intent(in) :: filename 3813 double precision :: vdvol 3814 double precision :: asa 3815 double precision :: asap 3816 double precision :: asah 3817 integer dimension(2600) :: cgat 3818 double precision dimension(2600) :: xbaat 3819 double precision dimension(2600) :: ybaat 3820 double precision dimension(2600) :: zbaat 3821 double precision dimension(2600) :: baat 3822 double precision dimension(2600) :: snbaat 3823 double precision dimension(2600) :: csbaat 3824 double precision dimension(2600) :: xtoat 3825 double precision dimension(2600) :: ytoat 3826 double precision dimension(2600) :: ztoat 3827 double precision dimension(2600) :: toat 3828 double precision dimension(2600) :: sntoat 3829 double precision dimension(2600) :: cstoat 3830 double precision dimension(2600) :: blat 3831 double precision dimension(2602) :: xat 3832 double precision dimension(2602) :: yat 3833 double precision dimension(2602) :: zat 3834 integer dimension(100,100) :: ijcont 3835 integer dimension(100) :: ind_alf 3257 3836 logical dimension(18) :: do_s 3258 3837 logical dimension(18) :: ac_s 3259 3838 character dimension(500,4) :: nmrt 3260 3839 character dimension(1000,3) :: nmvrrt 3261 integer *4:: nvr3262 real*8dimension(9,18) :: coef_sl3263 real*8dimension(9,18) :: rad_vdw3264 real*8dimension(100) :: surfres3265 integer *4:: ntyhb3266 integer *4dimension(100) :: ixtyhb3267 integer *4dimension(100) :: nutyhb3268 integer *4dimension(10,10) :: mmhb3269 character dimension( 4,2600) :: nmat3270 integer *4:: lunlib3271 integer *4:: lunseq3272 integer *4:: lunchg3273 integer *4:: lunvar3274 integer *4:: lunrst3840 integer :: nvr 3841 double precision dimension(9,18) :: coef_sl 3842 double precision dimension(9,18) :: rad_vdw 3843 double precision dimension(100) :: surfres 3844 integer :: ntyhb 3845 integer dimension(100) :: ixtyhb 3846 integer dimension(100) :: nutyhb 3847 integer dimension(10,10) :: mmhb 3848 character dimension(2600,4) :: nmat 3849 integer :: lunlib 3850 integer :: lunseq 3851 integer :: lunchg 3852 integer :: lunvar 3853 integer :: lunrst 3275 3854 logical dimension(800) :: isrfvr 3276 real*8dimension(500) :: pbrt3277 real*8dimension(1000) :: vuvrrt3278 real*8dimension(1000) :: dvvrrt3279 integer *4dimension(2600) :: ityat3280 integer *4dimension(2600) :: iowat3281 integer *4dimension(2600) :: iyowat3282 integer *4dimension(2600) :: nbdat3283 integer *4dimension(3,2600) :: ibdat3284 integer *4dimension(3,2600) :: iybdat3285 integer *4dimension(2600) :: ixmsat3286 real*8:: ehm3287 real*8dimension(18) :: atpl3288 real*8dimension(18) :: efel3289 real*8dimension(18) :: emin3290 real*8dimension(18) :: rmin3291 real*8dimension(4,6) :: chb_s3292 real*8dimension(4,6) :: ahb_s3293 real*8dimension(19) :: e0to_s3294 real*8dimension(19) :: sgto_s3295 real*8dimension(19) :: rnto_s3296 real*8:: eps_s3297 real*8dimension(2000,3) :: spoint3855 double precision dimension(500) :: pbrt 3856 double precision dimension(1000) :: vuvrrt 3857 double precision dimension(1000) :: dvvrrt 3858 integer dimension(2600) :: ityat 3859 integer dimension(2600) :: iowat 3860 integer dimension(2600) :: iyowat 3861 integer dimension(2600) :: nbdat 3862 integer dimension(3,2600) :: ibdat 3863 integer dimension(3,2600) :: iybdat 3864 integer dimension(2600) :: ixmsat 3865 double precision :: ehm 3866 double precision dimension(18) :: atpl 3867 double precision dimension(18) :: efel 3868 double precision dimension(18) :: emin 3869 double precision dimension(18) :: rmin 3870 double precision dimension(4,6) :: chb_s 3871 double precision dimension(4,6) :: ahb_s 3872 double precision dimension(19) :: e0to_s 3873 double precision dimension(19) :: sgto_s 3874 double precision dimension(19) :: rnto_s 3875 double precision :: eps_s 3876 double precision dimension(2000,3) :: spoint 3298 3877 logical dimension(18) :: do_f 3299 3878 logical dimension(18) :: ac_f … … 3303 3882 character*80 :: varfil 3304 3883 character*80 :: rstfil 3305 integer *4:: ntlml3306 integer *4dimension(10) :: irsml13307 integer *4dimension(10) :: irsml23308 integer *4dimension(10) :: ivrml13309 integer *4dimension(10) :: nvrml3310 integer *4dimension(10) :: imsml13311 integer *4dimension(10) :: nmsml3312 integer *4dimension(10) :: iadml13313 integer *4dimension(10) :: nadml3314 integer *4dimension(3,10) :: ixrfpt3315 integer *4dimension(2600) :: ixatp3316 integer *4:: ireg3317 real*8dimension(100) :: blath3318 real*8dimension(100) :: baath3319 real*8dimension(100) :: toath3320 real*8dimension(100) :: cgath3321 integer *4dimension(100,100) :: iref3322 integer *4:: nci3884 integer :: ntlml 3885 integer dimension(10) :: irsml1 3886 integer dimension(10) :: irsml2 3887 integer dimension(10) :: ivrml1 3888 integer dimension(10) :: nvrml 3889 integer dimension(10) :: imsml1 3890 integer dimension(10) :: nmsml 3891 integer dimension(10) :: iadml1 3892 integer dimension(10) :: nadml 3893 integer dimension(3,10) :: ixrfpt 3894 integer dimension(2600) :: ixatp 3895 integer :: ireg 3896 double precision dimension(100) :: blath 3897 double precision dimension(100) :: baath 3898 double precision dimension(100) :: toath 3899 double precision dimension(100) :: cgath 3900 integer dimension(100,100) :: iref 3901 integer :: nci 3323 3902 logical :: flex 3324 3903 logical :: tesgrd 3325 3904 logical :: sh2 3326 3905 logical :: epsd 3327 integer *4:: ientyp3328 real*8:: rgyh3329 real*8:: rgyp3330 integer *4:: idloa3331 integer *4:: idloz3332 integer *4:: idupa3333 integer *4:: idupz3906 integer :: ientyp 3907 double precision :: rgyh 3908 double precision :: rgyp 3909 integer :: idloa 3910 integer :: idloz 3911 integer :: idupa 3912 integer :: idupz 3334 3913 integer :: myrank 3335 3914 integer :: no … … 3338 3917 character dimension(100,4) :: nmath 3339 3918 character dimension(100,3) :: nmvrh 3340 integer *4dimension(100) :: ityath3341 integer *4dimension(100) :: iowath3342 integer *4dimension(100) :: iyowath3343 integer *4dimension(100) :: nbdath3344 integer *4dimension(3,100) :: ibdath3345 integer *4dimension(3,100) :: iybdath3346 integer *4dimension(100) :: ityvrh3347 integer *4dimension(100) :: iclvrh3348 integer *4dimension(100) :: iatvrh3919 integer dimension(100) :: ityath 3920 integer dimension(100) :: iowath 3921 integer dimension(100) :: iyowath 3922 integer dimension(100) :: nbdath 3923 integer dimension(3,100) :: ibdath 3924 integer dimension(3,100) :: iybdath 3925 integer dimension(100) :: ityvrh 3926 integer dimension(100) :: iclvrh 3927 integer dimension(100) :: iatvrh 3349 3928 character dimension(100,4) :: seq 3350 real*8dimension(2600) :: rvdw3351 real*8dimension(2600) :: sigma3352 real*8dimension(2600,3) :: gradan3353 integer *4dimension(18,18) :: ihbty3354 integer *4:: npnt3929 double precision dimension(2600) :: rvdw 3930 double precision dimension(2600) :: sigma 3931 double precision dimension(2600,3) :: gradan 3932 integer dimension(18,18) :: ihbty 3933 integer :: npnt 3355 3934 character dimension(10,80) :: nmml 3356 real*8dimension(18,18) :: cij3357 real*8dimension(18,18) :: aij3358 real*8dimension(18,18) :: a143359 real*8dimension(18,18) :: chb3360 real*8dimension(18,18) :: ahb3361 real*8dimension(19) :: e0to3362 real*8dimension(19) :: sgto3363 real*8dimension(19) :: rnto3364 real*8dimension(19) :: esnto3365 real*8:: conv3366 real*8:: plt3367 real*8:: slp3368 real*8:: cohb3369 integer *4dimension(100) :: iatrs13370 integer *4dimension(100) :: iatrs23371 integer *4dimension(100) :: ixatrs3372 integer *4dimension(100) :: ivrrs13373 integer *4dimension(100) :: nvrrs3374 integer *4:: ntlrt3375 integer *4:: ntlsu3376 integer *4dimension(500) :: i1vrrt3377 integer *4dimension(500) :: i2vrrt3378 integer *4dimension(4800) :: iprtsu3379 integer *4dimension(800) :: i1rtsu3380 integer *4dimension(800) :: nrtsu3381 integer *4dimension(800) :: i1vrsu3382 integer *4dimension(800) :: i2vrsu3383 integer *4dimension(800) :: ipvrsu3384 real*8dimension(3,10) :: rfpt3385 real*8dimension(6,10) :: gbpr3386 real*8dimension(3,10) :: xrfax3387 real*8dimension(3,10) :: yrfax3388 real*8dimension(3,10) :: zrfax3935 double precision dimension(18,18) :: cij 3936 double precision dimension(18,18) :: aij 3937 double precision dimension(18,18) :: a14 3938 double precision dimension(18,18) :: chb 3939 double precision dimension(18,18) :: ahb 3940 double precision dimension(19) :: e0to 3941 double precision dimension(19) :: sgto 3942 double precision dimension(19) :: rnto 3943 double precision dimension(19) :: esnto 3944 double precision :: conv 3945 double precision :: plt 3946 double precision :: slp 3947 double precision :: cohb 3948 integer dimension(100) :: iatrs1 3949 integer dimension(100) :: iatrs2 3950 integer dimension(100) :: ixatrs 3951 integer dimension(100) :: ivrrs1 3952 integer dimension(100) :: nvrrs 3953 integer :: ntlrt 3954 integer :: ntlsu 3955 integer dimension(500) :: i1vrrt 3956 integer dimension(500) :: i2vrrt 3957 integer dimension(4800) :: iprtsu 3958 integer dimension(800) :: i1rtsu 3959 integer dimension(800) :: nrtsu 3960 integer dimension(800) :: i1vrsu 3961 integer dimension(800) :: i2vrsu 3962 integer dimension(800) :: ipvrsu 3963 double precision dimension(3,10) :: rfpt 3964 double precision dimension(6,10) :: gbpr 3965 double precision dimension(3,10) :: xrfax 3966 double precision dimension(3,10) :: yrfax 3967 double precision dimension(3,10) :: zrfax 3389 3968 logical dimension(800) :: fxvr 3390 real*8:: eyel3391 real*8:: eyvw3392 real*8:: eyhb3393 real*8:: eyvr3394 real*8:: eysm3395 real*8:: eysl3396 real*8:: eyrg3397 real*8:: eyslh3398 real*8:: eyslp3399 real*8:: eyab3400 real*8:: eysmi3401 real*8:: eyhbi3402 real*8:: eyeli3403 real*8:: eyvwi3404 real*8dimension(800) :: gdeyvr3405 real*8dimension(800) :: gdeyrg3406 real*8dimension(800) :: gdeysl3407 real*8dimension(60) :: gdeygb3408 real*8:: wtey3409 real*8:: wtrg3410 integer *4dimension(800) :: iatvr3411 integer *4dimension(800) :: ityvr3412 integer *4dimension(800) :: iclvr3413 integer *4dimension(800) :: iorvr3414 integer *4dimension(800) :: imsvr13415 integer *4dimension(800) :: imsvr23416 integer *4dimension(2400) :: latms13417 integer *4dimension(2400) :: latms23418 integer *4dimension(800) :: iadvr13419 integer *4dimension(800) :: iadvr23420 integer *4dimension(800) :: ladvr3421 integer *4dimension(800) :: idvr3969 double precision :: eyel 3970 double precision :: eyvw 3971 double precision :: eyhb 3972 double precision :: eyvr 3973 double precision :: eysm 3974 double precision :: eysl 3975 double precision :: eyrg 3976 double precision :: eyslh 3977 double precision :: eyslp 3978 double precision :: eyab 3979 double precision :: eysmi 3980 double precision :: eyhbi 3981 double precision :: eyeli 3982 double precision :: eyvwi 3983 double precision dimension(800) :: gdeyvr 3984 double precision dimension(800) :: gdeyrg 3985 double precision dimension(800) :: gdeysl 3986 double precision dimension(60) :: gdeygb 3987 double precision :: wtey 3988 double precision :: wtrg 3989 integer dimension(800) :: iatvr 3990 integer dimension(800) :: ityvr 3991 integer dimension(800) :: iclvr 3992 integer dimension(800) :: iorvr 3993 integer dimension(800) :: imsvr1 3994 integer dimension(800) :: imsvr2 3995 integer dimension(2400) :: latms1 3996 integer dimension(2400) :: latms2 3997 integer dimension(800) :: iadvr1 3998 integer dimension(800) :: iadvr2 3999 integer dimension(800) :: ladvr 4000 integer dimension(800) :: idvr 3422 4001 integer :: enysolct 3423 character dimension( 3,800) :: nmvr3424 real*8:: boxsize4002 character dimension(800,3) :: nmvr 4003 double precision :: boxsize 3425 4004 integer :: seed 3426 character* 100:: zimm3427 integer *4:: itysol4005 character*mxrs :: zimm 4006 integer :: itysol 3428 4007 logical :: isolscl 3429 real*8dimension(100) :: rsstrg4008 double precision dimension(100) :: rsstrg 3430 4009 character dimension(35,4) :: rsnmcd 3431 4010 character dimension(35) :: onltcd … … 3433 4012 integer :: upchswitch 3434 4013 double precision :: bgsprob 3435 integer *4dimension(10) :: nvwml3436 integer *4dimension(10) :: ivwml13437 integer *4dimension(10) :: n14ml3438 integer *4dimension(10) :: i14ml13439 integer *4dimension(2600) :: ivwat13440 integer *4dimension(2600) :: ivwat23441 integer *4dimension(2600) :: i14at13442 integer *4dimension(2600) :: i14at23443 integer *4dimension(10400) :: lvwat13444 integer *4dimension(10400) :: lvwat23445 integer *4dimension(10400) :: l14at3446 integer *4dimension(10400) :: ixatvw3447 integer *4dimension(10400) :: ixat143448 real*8dimension(800) :: olvlvr3449 real*8dimension(800) :: vlvr3450 real*8dimension(800) :: axvr3451 real*8:: beta3452 real*8dimension(18,18) :: c_f3453 real*8dimension(18,18) :: a_f3454 real*8dimension(4,6) :: chb_f3455 real*8dimension(4,6) :: ahb_f3456 real*8dimension(19) :: e0to_f3457 real*8dimension(19) :: sgto_f3458 real*8dimension(19) :: rnto_f3459 real*8:: plt_f3460 real*8:: slp_f3461 real*8:: cohb_f4014 integer dimension(10) :: nvwml 4015 integer dimension(10) :: ivwml1 4016 integer dimension(10) :: n14ml 4017 integer dimension(10) :: i14ml1 4018 integer dimension(2600) :: ivwat1 4019 integer dimension(2600) :: ivwat2 4020 integer dimension(2600) :: i14at1 4021 integer dimension(2600) :: i14at2 4022 integer dimension(10400) :: lvwat1 4023 integer dimension(10400) :: lvwat2 4024 integer dimension(10400) :: l14at 4025 integer dimension(10400) :: ixatvw 4026 integer dimension(10400) :: ixat14 4027 double precision dimension(800) :: olvlvr 4028 double precision dimension(800) :: vlvr 4029 double precision dimension(800) :: axvr 4030 double precision :: beta 4031 double precision dimension(18,18) :: c_f 4032 double precision dimension(18,18) :: a_f 4033 double precision dimension(4,6) :: chb_f 4034 double precision dimension(4,6) :: ahb_f 4035 double precision dimension(19) :: e0to_f 4036 double precision dimension(19) :: sgto_f 4037 double precision dimension(19) :: rnto_f 4038 double precision :: plt_f 4039 double precision :: slp_f 4040 double precision :: cohb_f 3462 4041 common /v_sol/ vdvol,asa,asap,asah 3463 4042 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 3523 4102 real*8 dimension(10000) :: zrf 3524 4103 integer*4 :: isl 3525 real*8:: vdvol3526 real*8:: asa3527 real*8:: asap3528 real*8:: asah3529 real*8dimension(2600) :: cgat3530 real*8dimension(2600) :: xbaat3531 real*8dimension(2600) :: ybaat3532 real*8dimension(2600) :: zbaat3533 real*8dimension(2600) :: baat3534 real*8dimension(2600) :: snbaat3535 real*8dimension(2600) :: csbaat3536 real*8dimension(2600) :: xtoat3537 real*8dimension(2600) :: ytoat3538 real*8dimension(2600) :: ztoat3539 real*8dimension(2600) :: toat3540 real*8dimension(2600) :: sntoat3541 real*8dimension(2600) :: cstoat3542 real*8dimension(2600) :: blat3543 real*8dimension(2602) :: xat3544 real*8dimension(2602) :: yat3545 real*8dimension(2602) :: zat3546 integer *4dimension(100,100) :: ijcont3547 integer *4dimension(100) :: ind_alf4104 double precision :: vdvol 4105 double precision :: asa 4106 double precision :: asap 4107 double precision :: asah 4108 integer dimension(2600) :: cgat 4109 double precision dimension(2600) :: xbaat 4110 double precision dimension(2600) :: ybaat 4111 double precision dimension(2600) :: zbaat 4112 double precision dimension(2600) :: baat 4113 double precision dimension(2600) :: snbaat 4114 double precision dimension(2600) :: csbaat 4115 double precision dimension(2600) :: xtoat 4116 double precision dimension(2600) :: ytoat 4117 double precision dimension(2600) :: ztoat 4118 double precision dimension(2600) :: toat 4119 double precision dimension(2600) :: sntoat 4120 double precision dimension(2600) :: cstoat 4121 double precision dimension(2600) :: blat 4122 double precision dimension(2602) :: xat 4123 double precision dimension(2602) :: yat 4124 double precision dimension(2602) :: zat 4125 integer dimension(100,100) :: ijcont 4126 integer dimension(100) :: ind_alf 3548 4127 logical dimension(18) :: do_s 3549 4128 logical dimension(18) :: ac_s 3550 4129 character dimension(500,4) :: nmrt 3551 4130 character dimension(1000,3) :: nmvrrt 3552 integer *4:: nvr3553 real*8dimension(9,18) :: coef_sl3554 real*8dimension(9,18) :: rad_vdw3555 real*8dimension(100) :: surfres3556 integer *4:: ntyhb3557 integer *4dimension(100) :: ixtyhb3558 integer *4dimension(100) :: nutyhb3559 integer *4dimension(10,10) :: mmhb3560 character dimension( 4,2600) :: nmat3561 integer *4:: lunlib3562 integer *4:: lunseq3563 integer *4:: lunchg3564 integer *4:: lunvar3565 integer *4:: lunrst4131 integer :: nvr 4132 double precision dimension(9,18) :: coef_sl 4133 double precision dimension(9,18) :: rad_vdw 4134 double precision dimension(100) :: surfres 4135 integer :: ntyhb 4136 integer dimension(100) :: ixtyhb 4137 integer dimension(100) :: nutyhb 4138 integer dimension(10,10) :: mmhb 4139 character dimension(2600,4) :: nmat 4140 integer :: lunlib 4141 integer :: lunseq 4142 integer :: lunchg 4143 integer :: lunvar 4144 integer :: lunrst 3566 4145 logical dimension(800) :: isrfvr 3567 real*8dimension(500) :: pbrt3568 real*8dimension(1000) :: vuvrrt3569 real*8dimension(1000) :: dvvrrt3570 integer *4dimension(2600) :: ityat3571 integer *4dimension(2600) :: iowat3572 integer *4dimension(2600) :: iyowat3573 integer *4dimension(2600) :: nbdat3574 integer *4dimension(3,2600) :: ibdat3575 integer *4dimension(3,2600) :: iybdat3576 integer *4dimension(2600) :: ixmsat3577 real*8:: ehm3578 real*8dimension(18) :: atpl3579 real*8dimension(18) :: efel3580 real*8dimension(18) :: emin3581 real*8dimension(18) :: rmin3582 real*8dimension(4,6) :: chb_s3583 real*8dimension(4,6) :: ahb_s3584 real*8dimension(19) :: e0to_s3585 real*8dimension(19) :: sgto_s3586 real*8dimension(19) :: rnto_s3587 real*8:: eps_s3588 real*8dimension(2000,3) :: spoint4146 double precision dimension(500) :: pbrt 4147 double precision dimension(1000) :: vuvrrt 4148 double precision dimension(1000) :: dvvrrt 4149 integer dimension(2600) :: ityat 4150 integer dimension(2600) :: iowat 4151 integer dimension(2600) :: iyowat 4152 integer dimension(2600) :: nbdat 4153 integer dimension(3,2600) :: ibdat 4154 integer dimension(3,2600) :: iybdat 4155 integer dimension(2600) :: ixmsat 4156 double precision :: ehm 4157 double precision dimension(18) :: atpl 4158 double precision dimension(18) :: efel 4159 double precision dimension(18) :: emin 4160 double precision dimension(18) :: rmin 4161 double precision dimension(4,6) :: chb_s 4162 double precision dimension(4,6) :: ahb_s 4163 double precision dimension(19) :: e0to_s 4164 double precision dimension(19) :: sgto_s 4165 double precision dimension(19) :: rnto_s 4166 double precision :: eps_s 4167 double precision dimension(2000,3) :: spoint 3589 4168 logical dimension(18) :: do_f 3590 4169 logical dimension(18) :: ac_f … … 3594 4173 character*80 :: varfil 3595 4174 character*80 :: rstfil 3596 integer *4:: ntlml3597 integer *4dimension(10) :: irsml13598 integer *4dimension(10) :: irsml23599 integer *4dimension(10) :: ivrml13600 integer *4dimension(10) :: nvrml3601 integer *4dimension(10) :: imsml13602 integer *4dimension(10) :: nmsml3603 integer *4dimension(10) :: iadml13604 integer *4dimension(10) :: nadml3605 integer *4dimension(3,10) :: ixrfpt3606 integer *4dimension(2600) :: ixatp3607 integer *4:: ireg3608 real*8dimension(100) :: blath3609 real*8dimension(100) :: baath3610 real*8dimension(100) :: toath3611 real*8dimension(100) :: cgath3612 integer *4dimension(100,100) :: iref3613 integer *4:: nci4175 integer :: ntlml 4176 integer dimension(10) :: irsml1 4177 integer dimension(10) :: irsml2 4178 integer dimension(10) :: ivrml1 4179 integer dimension(10) :: nvrml 4180 integer dimension(10) :: imsml1 4181 integer dimension(10) :: nmsml 4182 integer dimension(10) :: iadml1 4183 integer dimension(10) :: nadml 4184 integer dimension(3,10) :: ixrfpt 4185 integer dimension(2600) :: ixatp 4186 integer :: ireg 4187 double precision dimension(100) :: blath 4188 double precision dimension(100) :: baath 4189 double precision dimension(100) :: toath 4190 double precision dimension(100) :: cgath 4191 integer dimension(100,100) :: iref 4192 integer :: nci 3614 4193 logical :: flex 3615 4194 logical :: tesgrd 3616 4195 logical :: sh2 3617 4196 logical :: epsd 3618 integer *4:: ientyp3619 real*8:: rgyh3620 real*8:: rgyp3621 integer *4:: idloa3622 integer *4:: idloz3623 integer *4:: idupa3624 integer *4:: idupz4197 integer :: ientyp 4198 double precision :: rgyh 4199 double precision :: rgyp 4200 integer :: idloa 4201 integer :: idloz 4202 integer :: idupa 4203 integer :: idupz 3625 4204 integer :: myrank 3626 4205 integer :: no … … 3629 4208 character dimension(100,4) :: nmath 3630 4209 character dimension(100,3) :: nmvrh 3631 integer *4dimension(100) :: ityath3632 integer *4dimension(100) :: iowath3633 integer *4dimension(100) :: iyowath3634 integer *4dimension(100) :: nbdath3635 integer *4dimension(3,100) :: ibdath3636 integer *4dimension(3,100) :: iybdath3637 integer *4dimension(100) :: ityvrh3638 integer *4dimension(100) :: iclvrh3639 integer *4dimension(100) :: iatvrh4210 integer dimension(100) :: ityath 4211 integer dimension(100) :: iowath 4212 integer dimension(100) :: iyowath 4213 integer dimension(100) :: nbdath 4214 integer dimension(3,100) :: ibdath 4215 integer dimension(3,100) :: iybdath 4216 integer dimension(100) :: ityvrh 4217 integer dimension(100) :: iclvrh 4218 integer dimension(100) :: iatvrh 3640 4219 character dimension(100,4) :: seq 3641 4220 integer*4 :: nchp … … 3646 4225 integer*4 :: natp 3647 4226 integer*4 dimension(10000) :: noatp 3648 real*8dimension(2600) :: rvdw3649 real*8dimension(2600) :: sigma3650 real*8dimension(2600,3) :: gradan3651 integer *4dimension(18,18) :: ihbty4227 double precision dimension(2600) :: rvdw 4228 double precision dimension(2600) :: sigma 4229 double precision dimension(2600,3) :: gradan 4230 integer dimension(18,18) :: ihbty 3652 4231 character dimension(100) :: chnp 3653 4232 character dimension(1000,3) :: rsnmp 3654 4233 character dimension(1000,5) :: rsidp 3655 4234 character dimension(10000,4) :: atnmp 3656 integer *4:: npnt4235 integer :: npnt 3657 4236 character dimension(10,80) :: nmml 3658 real*8dimension(18,18) :: cij3659 real*8dimension(18,18) :: aij3660 real*8dimension(18,18) :: a143661 real*8dimension(18,18) :: chb3662 real*8dimension(18,18) :: ahb3663 real*8dimension(19) :: e0to3664 real*8dimension(19) :: sgto3665 real*8dimension(19) :: rnto3666 real*8dimension(19) :: esnto3667 real*8:: conv3668 real*8:: plt3669 real*8:: slp3670 real*8:: cohb4237 double precision dimension(18,18) :: cij 4238 double precision dimension(18,18) :: aij 4239 double precision dimension(18,18) :: a14 4240 double precision dimension(18,18) :: chb 4241 double precision dimension(18,18) :: ahb 4242 double precision dimension(19) :: e0to 4243 double precision dimension(19) :: sgto 4244 double precision dimension(19) :: rnto 4245 double precision dimension(19) :: esnto 4246 double precision :: conv 4247 double precision :: plt 4248 double precision :: slp 4249 double precision :: cohb 3671 4250 real*8 dimension(10000) :: xatp 3672 4251 real*8 dimension(10000) :: yatp 3673 4252 real*8 dimension(10000) :: zatp 3674 integer *4dimension(100) :: iatrs13675 integer *4dimension(100) :: iatrs23676 integer *4dimension(100) :: ixatrs3677 integer *4dimension(100) :: ivrrs13678 integer *4dimension(100) :: nvrrs3679 integer *4:: ntlrt3680 integer *4:: ntlsu3681 integer *4dimension(500) :: i1vrrt3682 integer *4dimension(500) :: i2vrrt3683 integer *4dimension(4800) :: iprtsu3684 integer *4dimension(800) :: i1rtsu3685 integer *4dimension(800) :: nrtsu3686 integer *4dimension(800) :: i1vrsu3687 integer *4dimension(800) :: i2vrsu3688 integer *4dimension(800) :: ipvrsu3689 real*8dimension(3,10) :: rfpt3690 real*8dimension(6,10) :: gbpr3691 real*8dimension(3,10) :: xrfax3692 real*8dimension(3,10) :: yrfax3693 real*8dimension(3,10) :: zrfax4253 integer dimension(100) :: iatrs1 4254 integer dimension(100) :: iatrs2 4255 integer dimension(100) :: ixatrs 4256 integer dimension(100) :: ivrrs1 4257 integer dimension(100) :: nvrrs 4258 integer :: ntlrt 4259 integer :: ntlsu 4260 integer dimension(500) :: i1vrrt 4261 integer dimension(500) :: i2vrrt 4262 integer dimension(4800) :: iprtsu 4263 integer dimension(800) :: i1rtsu 4264 integer dimension(800) :: nrtsu 4265 integer dimension(800) :: i1vrsu 4266 integer dimension(800) :: i2vrsu 4267 integer dimension(800) :: ipvrsu 4268 double precision dimension(3,10) :: rfpt 4269 double precision dimension(6,10) :: gbpr 4270 double precision dimension(3,10) :: xrfax 4271 double precision dimension(3,10) :: yrfax 4272 double precision dimension(3,10) :: zrfax 3694 4273 logical dimension(800) :: fxvr 3695 real*8:: eyel3696 real*8:: eyvw3697 real*8:: eyhb3698 real*8:: eyvr3699 real*8:: eysm3700 real*8:: eysl3701 real*8:: eyrg3702 real*8:: eyslh3703 real*8:: eyslp3704 real*8:: eyab3705 real*8:: eysmi3706 real*8:: eyhbi3707 real*8:: eyeli3708 real*8:: eyvwi3709 real*8dimension(800) :: gdeyvr3710 real*8dimension(800) :: gdeyrg3711 real*8dimension(800) :: gdeysl3712 real*8dimension(60) :: gdeygb3713 real*8:: wtey3714 real*8:: wtrg3715 integer *4dimension(800) :: iatvr3716 integer *4dimension(800) :: ityvr3717 integer *4dimension(800) :: iclvr3718 integer *4dimension(800) :: iorvr3719 integer *4dimension(800) :: imsvr13720 integer *4dimension(800) :: imsvr23721 integer *4dimension(2400) :: latms13722 integer *4dimension(2400) :: latms23723 integer *4dimension(800) :: iadvr13724 integer *4dimension(800) :: iadvr23725 integer *4dimension(800) :: ladvr3726 integer *4dimension(800) :: idvr4274 double precision :: eyel 4275 double precision :: eyvw 4276 double precision :: eyhb 4277 double precision :: eyvr 4278 double precision :: eysm 4279 double precision :: eysl 4280 double precision :: eyrg 4281 double precision :: eyslh 4282 double precision :: eyslp 4283 double precision :: eyab 4284 double precision :: eysmi 4285 double precision :: eyhbi 4286 double precision :: eyeli 4287 double precision :: eyvwi 4288 double precision dimension(800) :: gdeyvr 4289 double precision dimension(800) :: gdeyrg 4290 double precision dimension(800) :: gdeysl 4291 double precision dimension(60) :: gdeygb 4292 double precision :: wtey 4293 double precision :: wtrg 4294 integer dimension(800) :: iatvr 4295 integer dimension(800) :: ityvr 4296 integer dimension(800) :: iclvr 4297 integer dimension(800) :: iorvr 4298 integer dimension(800) :: imsvr1 4299 integer dimension(800) :: imsvr2 4300 integer dimension(2400) :: latms1 4301 integer dimension(2400) :: latms2 4302 integer dimension(800) :: iadvr1 4303 integer dimension(800) :: iadvr2 4304 integer dimension(800) :: ladvr 4305 integer dimension(800) :: idvr 3727 4306 integer :: enysolct 3728 character dimension( 3,800) :: nmvr3729 real*8:: boxsize4307 character dimension(800,3) :: nmvr 4308 double precision :: boxsize 3730 4309 integer :: seed 3731 character* 100:: zimm3732 integer *4:: itysol4310 character*mxrs :: zimm 4311 integer :: itysol 3733 4312 logical :: isolscl 3734 real*8dimension(100) :: rsstrg4313 double precision dimension(100) :: rsstrg 3735 4314 character dimension(35,4) :: rsnmcd 3736 4315 character dimension(35) :: onltcd … … 3738 4317 integer :: upchswitch 3739 4318 double precision :: bgsprob 3740 integer *4dimension(10) :: nvwml3741 integer *4dimension(10) :: ivwml13742 integer *4dimension(10) :: n14ml3743 integer *4dimension(10) :: i14ml13744 integer *4dimension(2600) :: ivwat13745 integer *4dimension(2600) :: ivwat23746 integer *4dimension(2600) :: i14at13747 integer *4dimension(2600) :: i14at23748 integer *4dimension(10400) :: lvwat13749 integer *4dimension(10400) :: lvwat23750 integer *4dimension(10400) :: l14at3751 integer *4dimension(10400) :: ixatvw3752 integer *4dimension(10400) :: ixat143753 real*8dimension(800) :: olvlvr3754 real*8dimension(800) :: vlvr3755 real*8dimension(800) :: axvr3756 real*8:: beta3757 real*8dimension(18,18) :: c_f3758 real*8dimension(18,18) :: a_f3759 real*8dimension(4,6) :: chb_f3760 real*8dimension(4,6) :: ahb_f3761 real*8dimension(19) :: e0to_f3762 real*8dimension(19) :: sgto_f3763 real*8dimension(19) :: rnto_f3764 real*8:: plt_f3765 real*8:: slp_f3766 real*8:: cohb_f4319 integer dimension(10) :: nvwml 4320 integer dimension(10) :: ivwml1 4321 integer dimension(10) :: n14ml 4322 integer dimension(10) :: i14ml1 4323 integer dimension(2600) :: ivwat1 4324 integer dimension(2600) :: ivwat2 4325 integer dimension(2600) :: i14at1 4326 integer dimension(2600) :: i14at2 4327 integer dimension(10400) :: lvwat1 4328 integer dimension(10400) :: lvwat2 4329 integer dimension(10400) :: l14at 4330 integer dimension(10400) :: ixatvw 4331 integer dimension(10400) :: ixat14 4332 double precision dimension(800) :: olvlvr 4333 double precision dimension(800) :: vlvr 4334 double precision dimension(800) :: axvr 4335 double precision :: beta 4336 double precision dimension(18,18) :: c_f 4337 double precision dimension(18,18) :: a_f 4338 double precision dimension(4,6) :: chb_f 4339 double precision dimension(4,6) :: ahb_f 4340 double precision dimension(19) :: e0to_f 4341 double precision dimension(19) :: sgto_f 4342 double precision dimension(19) :: rnto_f 4343 double precision :: plt_f 4344 double precision :: slp_f 4345 double precision :: cohb_f 3767 4346 real*8 :: rmsdfun 3768 4347 common /v_sol/ vdvol,asa,asap,asah … … 3825 4404 subroutine init_energy(libdir) ! in :smmp:init_energy.f 3826 4405 character*(*) :: libdir 3827 real*8:: vdvol3828 real*8:: asa3829 real*8:: asap3830 real*8:: asah3831 real*8dimension(2600) :: cgat3832 real*8dimension(2600) :: xbaat3833 real*8dimension(2600) :: ybaat3834 real*8dimension(2600) :: zbaat3835 real*8dimension(2600) :: baat3836 real*8dimension(2600) :: snbaat3837 real*8dimension(2600) :: csbaat3838 real*8dimension(2600) :: xtoat3839 real*8dimension(2600) :: ytoat3840 real*8dimension(2600) :: ztoat3841 real*8dimension(2600) :: toat3842 real*8dimension(2600) :: sntoat3843 real*8dimension(2600) :: cstoat3844 real*8dimension(2600) :: blat3845 real*8dimension(2602) :: xat3846 real*8dimension(2602) :: yat3847 real*8dimension(2602) :: zat3848 integer *4dimension(100,100) :: ijcont3849 integer *4dimension(100) :: ind_alf4406 double precision :: vdvol 4407 double precision :: asa 4408 double precision :: asap 4409 double precision :: asah 4410 integer dimension(2600) :: cgat 4411 double precision dimension(2600) :: xbaat 4412 double precision dimension(2600) :: ybaat 4413 double precision dimension(2600) :: zbaat 4414 double precision dimension(2600) :: baat 4415 double precision dimension(2600) :: snbaat 4416 double precision dimension(2600) :: csbaat 4417 double precision dimension(2600) :: xtoat 4418 double precision dimension(2600) :: ytoat 4419 double precision dimension(2600) :: ztoat 4420 double precision dimension(2600) :: toat 4421 double precision dimension(2600) :: sntoat 4422 double precision dimension(2600) :: cstoat 4423 double precision dimension(2600) :: blat 4424 double precision dimension(2602) :: xat 4425 double precision dimension(2602) :: yat 4426 double precision dimension(2602) :: zat 4427 integer dimension(100,100) :: ijcont 4428 integer dimension(100) :: ind_alf 3850 4429 logical dimension(18) :: do_s 3851 4430 logical dimension(18) :: ac_s 3852 4431 character dimension(500,4) :: nmrt 3853 4432 character dimension(1000,3) :: nmvrrt 3854 integer *4:: nvr3855 real*8dimension(9,18) :: coef_sl3856 real*8dimension(9,18) :: rad_vdw3857 real*8dimension(100) :: surfres3858 integer *4:: ntyhb3859 integer *4dimension(100) :: ixtyhb3860 integer *4dimension(100) :: nutyhb3861 integer *4dimension(10,10) :: mmhb3862 character dimension( 4,2600) :: nmat3863 integer *4:: lunlib3864 integer *4:: lunseq3865 integer *4:: lunchg3866 integer *4:: lunvar3867 integer *4:: lunrst4433 integer :: nvr 4434 double precision dimension(9,18) :: coef_sl 4435 double precision dimension(9,18) :: rad_vdw 4436 double precision dimension(100) :: surfres 4437 integer :: ntyhb 4438 integer dimension(100) :: ixtyhb 4439 integer dimension(100) :: nutyhb 4440 integer dimension(10,10) :: mmhb 4441 character dimension(2600,4) :: nmat 4442 integer :: lunlib 4443 integer :: lunseq 4444 integer :: lunchg 4445 integer :: lunvar 4446 integer :: lunrst 3868 4447 logical dimension(800) :: isrfvr 3869 real*8dimension(500) :: pbrt3870 real*8dimension(1000) :: vuvrrt3871 real*8dimension(1000) :: dvvrrt3872 integer *4dimension(2600) :: ityat3873 integer *4dimension(2600) :: iowat3874 integer *4dimension(2600) :: iyowat3875 integer *4dimension(2600) :: nbdat3876 integer *4dimension(3,2600) :: ibdat3877 integer *4dimension(3,2600) :: iybdat3878 integer *4dimension(2600) :: ixmsat3879 real*8:: ehm3880 real*8dimension(18) :: atpl3881 real*8dimension(18) :: efel3882 real*8dimension(18) :: emin3883 real*8dimension(18) :: rmin3884 real*8dimension(4,6) :: chb_s3885 real*8dimension(4,6) :: ahb_s3886 real*8dimension(19) :: e0to_s3887 real*8dimension(19) :: sgto_s3888 real*8dimension(19) :: rnto_s3889 real*8:: eps_s3890 real*8dimension(2000,3) :: spoint4448 double precision dimension(500) :: pbrt 4449 double precision dimension(1000) :: vuvrrt 4450 double precision dimension(1000) :: dvvrrt 4451 integer dimension(2600) :: ityat 4452 integer dimension(2600) :: iowat 4453 integer dimension(2600) :: iyowat 4454 integer dimension(2600) :: nbdat 4455 integer dimension(3,2600) :: ibdat 4456 integer dimension(3,2600) :: iybdat 4457 integer dimension(2600) :: ixmsat 4458 double precision :: ehm 4459 double precision dimension(18) :: atpl 4460 double precision dimension(18) :: efel 4461 double precision dimension(18) :: emin 4462 double precision dimension(18) :: rmin 4463 double precision dimension(4,6) :: chb_s 4464 double precision dimension(4,6) :: ahb_s 4465 double precision dimension(19) :: e0to_s 4466 double precision dimension(19) :: sgto_s 4467 double precision dimension(19) :: rnto_s 4468 double precision :: eps_s 4469 double precision dimension(2000,3) :: spoint 3891 4470 logical dimension(18) :: do_f 3892 4471 logical dimension(18) :: ac_f … … 3896 4475 character*80 :: varfil 3897 4476 character*80 :: rstfil 3898 integer *4:: ntlml3899 integer *4dimension(10) :: irsml13900 integer *4dimension(10) :: irsml23901 integer *4dimension(10) :: ivrml13902 integer *4dimension(10) :: nvrml3903 integer *4dimension(10) :: imsml13904 integer *4dimension(10) :: nmsml3905 integer *4dimension(10) :: iadml13906 integer *4dimension(10) :: nadml3907 integer *4dimension(3,10) :: ixrfpt3908 integer *4dimension(2600) :: ixatp3909 integer *4:: ireg3910 real*8dimension(100) :: blath3911 real*8dimension(100) :: baath3912 real*8dimension(100) :: toath3913 real*8dimension(100) :: cgath3914 integer *4dimension(100,100) :: iref3915 integer *4:: nci4477 integer :: ntlml 4478 integer dimension(10) :: irsml1 4479 integer dimension(10) :: irsml2 4480 integer dimension(10) :: ivrml1 4481 integer dimension(10) :: nvrml 4482 integer dimension(10) :: imsml1 4483 integer dimension(10) :: nmsml 4484 integer dimension(10) :: iadml1 4485 integer dimension(10) :: nadml 4486 integer dimension(3,10) :: ixrfpt 4487 integer dimension(2600) :: ixatp 4488 integer :: ireg 4489 double precision dimension(100) :: blath 4490 double precision dimension(100) :: baath 4491 double precision dimension(100) :: toath 4492 double precision dimension(100) :: cgath 4493 integer dimension(100,100) :: iref 4494 integer :: nci 3916 4495 logical :: flex 3917 4496 logical :: tesgrd 3918 4497 logical :: sh2 3919 4498 logical :: epsd 3920 integer *4:: ientyp3921 real*8:: rgyh3922 real*8:: rgyp3923 integer *4:: idloa3924 integer *4:: idloz3925 integer *4:: idupa3926 integer *4:: idupz4499 integer :: ientyp 4500 double precision :: rgyh 4501 double precision :: rgyp 4502 integer :: idloa 4503 integer :: idloz 4504 integer :: idupa 4505 integer :: idupz 3927 4506 integer :: myrank 3928 4507 integer :: no … … 3931 4510 character dimension(100,4) :: nmath 3932 4511 character dimension(100,3) :: nmvrh 3933 integer *4dimension(100) :: ityath3934 integer *4dimension(100) :: iowath3935 integer *4dimension(100) :: iyowath3936 integer *4dimension(100) :: nbdath3937 integer *4dimension(3,100) :: ibdath3938 integer *4dimension(3,100) :: iybdath3939 integer *4dimension(100) :: ityvrh3940 integer *4dimension(100) :: iclvrh3941 integer *4dimension(100) :: iatvrh4512 integer dimension(100) :: ityath 4513 integer dimension(100) :: iowath 4514 integer dimension(100) :: iyowath 4515 integer dimension(100) :: nbdath 4516 integer dimension(3,100) :: ibdath 4517 integer dimension(3,100) :: iybdath 4518 integer dimension(100) :: ityvrh 4519 integer dimension(100) :: iclvrh 4520 integer dimension(100) :: iatvrh 3942 4521 character dimension(100,4) :: seq 3943 real*8dimension(2600) :: rvdw3944 real*8dimension(2600) :: sigma3945 real*8dimension(2600,3) :: gradan3946 integer *4dimension(18,18) :: ihbty3947 integer *4:: npnt4522 double precision dimension(2600) :: rvdw 4523 double precision dimension(2600) :: sigma 4524 double precision dimension(2600,3) :: gradan 4525 integer dimension(18,18) :: ihbty 4526 integer :: npnt 3948 4527 character dimension(10,80) :: nmml 3949 real*8dimension(18,18) :: cij3950 real*8dimension(18,18) :: aij3951 real*8dimension(18,18) :: a143952 real*8dimension(18,18) :: chb3953 real*8dimension(18,18) :: ahb3954 real*8dimension(19) :: e0to3955 real*8dimension(19) :: sgto3956 real*8dimension(19) :: rnto3957 real*8dimension(19) :: esnto3958 real*8:: conv3959 real*8:: plt3960 real*8:: slp3961 real*8:: cohb3962 integer *4dimension(100) :: iatrs13963 integer *4dimension(100) :: iatrs23964 integer *4dimension(100) :: ixatrs3965 integer *4dimension(100) :: ivrrs13966 integer *4dimension(100) :: nvrrs3967 integer *4:: ntlrt3968 integer *4:: ntlsu3969 integer *4dimension(500) :: i1vrrt3970 integer *4dimension(500) :: i2vrrt3971 integer *4dimension(4800) :: iprtsu3972 integer *4dimension(800) :: i1rtsu3973 integer *4dimension(800) :: nrtsu3974 integer *4dimension(800) :: i1vrsu3975 integer *4dimension(800) :: i2vrsu3976 integer *4dimension(800) :: ipvrsu3977 real*8dimension(3,10) :: rfpt3978 real*8dimension(6,10) :: gbpr3979 real*8dimension(3,10) :: xrfax3980 real*8dimension(3,10) :: yrfax3981 real*8dimension(3,10) :: zrfax4528 double precision dimension(18,18) :: cij 4529 double precision dimension(18,18) :: aij 4530 double precision dimension(18,18) :: a14 4531 double precision dimension(18,18) :: chb 4532 double precision dimension(18,18) :: ahb 4533 double precision dimension(19) :: e0to 4534 double precision dimension(19) :: sgto 4535 double precision dimension(19) :: rnto 4536 double precision dimension(19) :: esnto 4537 double precision :: conv 4538 double precision :: plt 4539 double precision :: slp 4540 double precision :: cohb 4541 integer dimension(100) :: iatrs1 4542 integer dimension(100) :: iatrs2 4543 integer dimension(100) :: ixatrs 4544 integer dimension(100) :: ivrrs1 4545 integer dimension(100) :: nvrrs 4546 integer :: ntlrt 4547 integer :: ntlsu 4548 integer dimension(500) :: i1vrrt 4549 integer dimension(500) :: i2vrrt 4550 integer dimension(4800) :: iprtsu 4551 integer dimension(800) :: i1rtsu 4552 integer dimension(800) :: nrtsu 4553 integer dimension(800) :: i1vrsu 4554 integer dimension(800) :: i2vrsu 4555 integer dimension(800) :: ipvrsu 4556 double precision dimension(3,10) :: rfpt 4557 double precision dimension(6,10) :: gbpr 4558 double precision dimension(3,10) :: xrfax 4559 double precision dimension(3,10) :: yrfax 4560 double precision dimension(3,10) :: zrfax 3982 4561 logical dimension(800) :: fxvr 3983 real*8:: eyel3984 real*8:: eyvw3985 real*8:: eyhb3986 real*8:: eyvr3987 real*8:: eysm3988 real*8:: eysl3989 real*8:: eyrg3990 real*8:: eyslh3991 real*8:: eyslp3992 real*8:: eyab3993 real*8:: eysmi3994 real*8:: eyhbi3995 real*8:: eyeli3996 real*8:: eyvwi3997 real*8dimension(800) :: gdeyvr3998 real*8dimension(800) :: gdeyrg3999 real*8dimension(800) :: gdeysl4000 real*8dimension(60) :: gdeygb4001 real*8:: wtey4002 real*8:: wtrg4003 integer *4dimension(800) :: iatvr4004 integer *4dimension(800) :: ityvr4005 integer *4dimension(800) :: iclvr4006 integer *4dimension(800) :: iorvr4007 integer *4dimension(800) :: imsvr14008 integer *4dimension(800) :: imsvr24009 integer *4dimension(2400) :: latms14010 integer *4dimension(2400) :: latms24011 integer *4dimension(800) :: iadvr14012 integer *4dimension(800) :: iadvr24013 integer *4dimension(800) :: ladvr4014 integer *4dimension(800) :: idvr4562 double precision :: eyel 4563 double precision :: eyvw 4564 double precision :: eyhb 4565 double precision :: eyvr 4566 double precision :: eysm 4567 double precision :: eysl 4568 double precision :: eyrg 4569 double precision :: eyslh 4570 double precision :: eyslp 4571 double precision :: eyab 4572 double precision :: eysmi 4573 double precision :: eyhbi 4574 double precision :: eyeli 4575 double precision :: eyvwi 4576 double precision dimension(800) :: gdeyvr 4577 double precision dimension(800) :: gdeyrg 4578 double precision dimension(800) :: gdeysl 4579 double precision dimension(60) :: gdeygb 4580 double precision :: wtey 4581 double precision :: wtrg 4582 integer dimension(800) :: iatvr 4583 integer dimension(800) :: ityvr 4584 integer dimension(800) :: iclvr 4585 integer dimension(800) :: iorvr 4586 integer dimension(800) :: imsvr1 4587 integer dimension(800) :: imsvr2 4588 integer dimension(2400) :: latms1 4589 integer dimension(2400) :: latms2 4590 integer dimension(800) :: iadvr1 4591 integer dimension(800) :: iadvr2 4592 integer dimension(800) :: ladvr 4593 integer dimension(800) :: idvr 4015 4594 integer :: enysolct 4016 character dimension( 3,800) :: nmvr4017 real*8:: boxsize4595 character dimension(800,3) :: nmvr 4596 double precision :: boxsize 4018 4597 integer :: seed 4019 character* 100:: zimm4020 integer *4:: itysol4598 character*mxrs :: zimm 4599 integer :: itysol 4021 4600 logical :: isolscl 4022 real*8dimension(100) :: rsstrg4601 double precision dimension(100) :: rsstrg 4023 4602 character dimension(35,4) :: rsnmcd 4024 4603 character dimension(35) :: onltcd … … 4026 4605 integer :: upchswitch 4027 4606 double precision :: bgsprob 4028 integer *4dimension(10) :: nvwml4029 integer *4dimension(10) :: ivwml14030 integer *4dimension(10) :: n14ml4031 integer *4dimension(10) :: i14ml14032 integer *4dimension(2600) :: ivwat14033 integer *4dimension(2600) :: ivwat24034 integer *4dimension(2600) :: i14at14035 integer *4dimension(2600) :: i14at24036 integer *4dimension(10400) :: lvwat14037 integer *4dimension(10400) :: lvwat24038 integer *4dimension(10400) :: l14at4039 integer *4dimension(10400) :: ixatvw4040 integer *4dimension(10400) :: ixat144041 real*8dimension(800) :: olvlvr4042 real*8dimension(800) :: vlvr4043 real*8dimension(800) :: axvr4044 real*8:: beta4045 real*8dimension(18,18) :: c_f4046 real*8dimension(18,18) :: a_f4047 real*8dimension(4,6) :: chb_f4048 real*8dimension(4,6) :: ahb_f4049 real*8dimension(19) :: e0to_f4050 real*8dimension(19) :: sgto_f4051 real*8dimension(19) :: rnto_f4052 real*8:: plt_f4053 real*8:: slp_f4054 real*8:: cohb_f4607 integer dimension(10) :: nvwml 4608 integer dimension(10) :: ivwml1 4609 integer dimension(10) :: n14ml 4610 integer dimension(10) :: i14ml1 4611 integer dimension(2600) :: ivwat1 4612 integer dimension(2600) :: ivwat2 4613 integer dimension(2600) :: i14at1 4614 integer dimension(2600) :: i14at2 4615 integer dimension(10400) :: lvwat1 4616 integer dimension(10400) :: lvwat2 4617 integer dimension(10400) :: l14at 4618 integer dimension(10400) :: ixatvw 4619 integer dimension(10400) :: ixat14 4620 double precision dimension(800) :: olvlvr 4621 double precision dimension(800) :: vlvr 4622 double precision dimension(800) :: axvr 4623 double precision :: beta 4624 double precision dimension(18,18) :: c_f 4625 double precision dimension(18,18) :: a_f 4626 double precision dimension(4,6) :: chb_f 4627 double precision dimension(4,6) :: ahb_f 4628 double precision dimension(19) :: e0to_f 4629 double precision dimension(19) :: sgto_f 4630 double precision dimension(19) :: rnto_f 4631 double precision :: plt_f 4632 double precision :: slp_f 4633 double precision :: cohb_f 4055 4634 common /v_sol/ vdvol,asa,asap,asah 4056 4635 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 4108 4687 end subroutine init_energy 4109 4688 block data ! in :smmp:init_energy.f 4110 real*8:: vdvol4111 real*8:: asa4112 real*8:: asap4113 real*8:: asah4114 real*8dimension(2600) :: cgat4115 real*8dimension(2600) :: xbaat4116 real*8dimension(2600) :: ybaat4117 real*8dimension(2600) :: zbaat4118 real*8dimension(2600) :: baat4119 real*8dimension(2600) :: snbaat4120 real*8dimension(2600) :: csbaat4121 real*8dimension(2600) :: xtoat4122 real*8dimension(2600) :: ytoat4123 real*8dimension(2600) :: ztoat4124 real*8dimension(2600) :: toat4125 real*8dimension(2600) :: sntoat4126 real*8dimension(2600) :: cstoat4127 real*8dimension(2600) :: blat4128 real*8dimension(2602) :: xat4129 real*8dimension(2602) :: yat4130 real*8dimension(2602) :: zat4131 integer *4dimension(100,100) :: ijcont4132 integer *4dimension(100) :: ind_alf4689 double precision :: vdvol 4690 double precision :: asa 4691 double precision :: asap 4692 double precision :: asah 4693 integer dimension(2600) :: cgat 4694 double precision dimension(2600) :: xbaat 4695 double precision dimension(2600) :: ybaat 4696 double precision dimension(2600) :: zbaat 4697 double precision dimension(2600) :: baat 4698 double precision dimension(2600) :: snbaat 4699 double precision dimension(2600) :: csbaat 4700 double precision dimension(2600) :: xtoat 4701 double precision dimension(2600) :: ytoat 4702 double precision dimension(2600) :: ztoat 4703 double precision dimension(2600) :: toat 4704 double precision dimension(2600) :: sntoat 4705 double precision dimension(2600) :: cstoat 4706 double precision dimension(2600) :: blat 4707 double precision dimension(2602) :: xat 4708 double precision dimension(2602) :: yat 4709 double precision dimension(2602) :: zat 4710 integer dimension(100,100) :: ijcont 4711 integer dimension(100) :: ind_alf 4133 4712 logical optional,dimension(18) :: do_s=.false. 4134 4713 logical optional,dimension(18) :: ac_s=.false. 4135 4714 character dimension(500,4) :: nmrt 4136 4715 character dimension(1000,3) :: nmvrrt 4137 integer *4:: nvr4138 real*8optional,dimension(9,18) :: coef_sl=54*0.04139 real*8optional,dimension(9,18) :: rad_vdw=54*0.4140 real*8dimension(100) :: surfres4141 integer *4:: ntyhb4142 integer *4dimension(100) :: ixtyhb4143 integer *4dimension(100) :: nutyhb4144 integer *4dimension(10,10) :: mmhb4145 character dimension( 4,2600) :: nmat4146 integer *4:: lunlib4147 integer *4:: lunseq4148 integer *4:: lunchg4149 integer *4:: lunvar4150 integer *4:: lunrst4716 integer :: nvr 4717 double precision optional,dimension(9,18) :: coef_sl=54*0.0 4718 double precision optional,dimension(9,18) :: rad_vdw=54*0. 4719 double precision dimension(100) :: surfres 4720 integer :: ntyhb 4721 integer dimension(100) :: ixtyhb 4722 integer dimension(100) :: nutyhb 4723 integer dimension(10,10) :: mmhb 4724 character dimension(2600,4) :: nmat 4725 integer :: lunlib 4726 integer :: lunseq 4727 integer :: lunchg 4728 integer :: lunvar 4729 integer :: lunrst 4151 4730 logical dimension(800) :: isrfvr 4152 real*8dimension(500) :: pbrt4153 real*8dimension(1000) :: vuvrrt4154 real*8dimension(1000) :: dvvrrt4155 integer *4dimension(2600) :: ityat4156 integer *4dimension(2600) :: iowat4157 integer *4dimension(2600) :: iyowat4158 integer *4dimension(2600) :: nbdat4159 integer *4dimension(3,2600) :: ibdat4160 integer *4dimension(3,2600) :: iybdat4161 integer *4dimension(2600) :: ixmsat4162 real*8optional :: ehm=362.55d04163 real*8optional,dimension(18) :: atpl=42.4164 real*8optional,dimension(18) :: efel=85.4165 real*8optional,dimension(18) :: emin=37.4166 real*8optional,dimension(18) :: rmin=292.4167 real*8optional,dimension(4,6) :: chb_s=2624.4168 real*8optional,dimension(4,6) :: ahb_s=5890.4169 real*8optional,dimension(19) :: e0to_s=20.4170 real*8optional,dimension(19) :: sgto_s=-1.4171 real*8optional,dimension(19) :: rnto_s=2.4172 real*8optional :: eps_s=2.d04173 real*8dimension(2000,3) :: spoint4731 double precision dimension(500) :: pbrt 4732 double precision dimension(1000) :: vuvrrt 4733 double precision dimension(1000) :: dvvrrt 4734 integer dimension(2600) :: ityat 4735 integer dimension(2600) :: iowat 4736 integer dimension(2600) :: iyowat 4737 integer dimension(2600) :: nbdat 4738 integer dimension(3,2600) :: ibdat 4739 integer dimension(3,2600) :: iybdat 4740 integer dimension(2600) :: ixmsat 4741 double precision optional :: ehm=362.55d0 4742 double precision optional,dimension(18) :: atpl=42. 4743 double precision optional,dimension(18) :: efel=85. 4744 double precision optional,dimension(18) :: emin=37. 4745 double precision optional,dimension(18) :: rmin=292. 4746 double precision optional,dimension(4,6) :: chb_s=2624. 4747 double precision optional,dimension(4,6) :: ahb_s=5890. 4748 double precision optional,dimension(19) :: e0to_s=20. 4749 double precision optional,dimension(19) :: sgto_s=-1. 4750 double precision optional,dimension(19) :: rnto_s=2. 4751 double precision optional :: eps_s=2.d0 4752 double precision dimension(2000,3) :: spoint 4174 4753 logical optional,dimension(18) :: do_f=.false. 4175 4754 logical optional,dimension(18) :: ac_f=.false. … … 4179 4758 character*80 :: varfil 4180 4759 character*80 :: rstfil 4181 integer *4:: ntlml4182 integer *4dimension(10) :: irsml14183 integer *4dimension(10) :: irsml24184 integer *4dimension(10) :: ivrml14185 integer *4dimension(10) :: nvrml4186 integer *4dimension(10) :: imsml14187 integer *4dimension(10) :: nmsml4188 integer *4dimension(10) :: iadml14189 integer *4dimension(10) :: nadml4190 integer *4dimension(3,10) :: ixrfpt4191 integer *4dimension(2600) :: ixatp4192 integer *4:: ireg4193 real*8dimension(100) :: blath4194 real*8dimension(100) :: baath4195 real*8dimension(100) :: toath4196 real*8dimension(100) :: cgath4197 integer *4dimension(100,100) :: iref4198 integer *4:: nci4760 integer :: ntlml 4761 integer dimension(10) :: irsml1 4762 integer dimension(10) :: irsml2 4763 integer dimension(10) :: ivrml1 4764 integer dimension(10) :: nvrml 4765 integer dimension(10) :: imsml1 4766 integer dimension(10) :: nmsml 4767 integer dimension(10) :: iadml1 4768 integer dimension(10) :: nadml 4769 integer dimension(3,10) :: ixrfpt 4770 integer dimension(2600) :: ixatp 4771 integer :: ireg 4772 double precision dimension(100) :: blath 4773 double precision dimension(100) :: baath 4774 double precision dimension(100) :: toath 4775 double precision dimension(100) :: cgath 4776 integer dimension(100,100) :: iref 4777 integer :: nci 4199 4778 logical :: flex 4200 4779 logical :: tesgrd 4201 4780 logical :: sh2 4202 4781 logical :: epsd 4203 integer *4:: ientyp4204 real*8:: rgyh4205 real*8:: rgyp4206 integer *4:: idloa4207 integer *4:: idloz4208 integer *4:: idupa4209 integer *4:: idupz4782 integer :: ientyp 4783 double precision :: rgyh 4784 double precision :: rgyp 4785 integer :: idloa 4786 integer :: idloz 4787 integer :: idupa 4788 integer :: idupz 4210 4789 integer :: myrank 4211 4790 integer :: no … … 4214 4793 character dimension(100,4) :: nmath 4215 4794 character dimension(100,3) :: nmvrh 4216 integer *4dimension(100) :: ityath4217 integer *4dimension(100) :: iowath4218 integer *4dimension(100) :: iyowath4219 integer *4dimension(100) :: nbdath4220 integer *4dimension(3,100) :: ibdath4221 integer *4dimension(3,100) :: iybdath4222 integer *4dimension(100) :: ityvrh4223 integer *4dimension(100) :: iclvrh4224 integer *4dimension(100) :: iatvrh4795 integer dimension(100) :: ityath 4796 integer dimension(100) :: iowath 4797 integer dimension(100) :: iyowath 4798 integer dimension(100) :: nbdath 4799 integer dimension(3,100) :: ibdath 4800 integer dimension(3,100) :: iybdath 4801 integer dimension(100) :: ityvrh 4802 integer dimension(100) :: iclvrh 4803 integer dimension(100) :: iatvrh 4225 4804 character dimension(100,4) :: seq 4226 real*8dimension(2600) :: rvdw4227 real*8dimension(2600) :: sigma4228 real*8dimension(2600,3) :: gradan4229 integer *4dimension(18,18) :: ihbty4230 integer *4:: npnt4805 double precision dimension(2600) :: rvdw 4806 double precision dimension(2600) :: sigma 4807 double precision dimension(2600,3) :: gradan 4808 integer dimension(18,18) :: ihbty 4809 integer :: npnt 4231 4810 character dimension(10,80) :: nmml 4232 real*8dimension(18,18) :: cij4233 real*8dimension(18,18) :: aij4234 real*8dimension(18,18) :: a144235 real*8dimension(18,18) :: chb4236 real*8dimension(18,18) :: ahb4237 real*8dimension(19) :: e0to4238 real*8dimension(19) :: sgto4239 real*8dimension(19) :: rnto4240 real*8dimension(19) :: esnto4241 real*8optional :: conv=332.d04242 real*8optional :: plt=78.d04243 real*8optional :: slp=0.3d04244 real*8:: cohb4245 integer *4dimension(100) :: iatrs14246 integer *4dimension(100) :: iatrs24247 integer *4dimension(100) :: ixatrs4248 integer *4dimension(100) :: ivrrs14249 integer *4dimension(100) :: nvrrs4250 integer *4:: ntlrt4251 integer *4:: ntlsu4252 integer *4dimension(500) :: i1vrrt4253 integer *4dimension(500) :: i2vrrt4254 integer *4dimension(4800) :: iprtsu4255 integer *4dimension(800) :: i1rtsu4256 integer *4dimension(800) :: nrtsu4257 integer *4dimension(800) :: i1vrsu4258 integer *4dimension(800) :: i2vrsu4259 integer *4dimension(800) :: ipvrsu4260 real*8dimension(3,10) :: rfpt4261 real*8dimension(6,10) :: gbpr4262 real*8dimension(3,10) :: xrfax4263 real*8dimension(3,10) :: yrfax4264 real*8dimension(3,10) :: zrfax4811 double precision dimension(18,18) :: cij 4812 double precision dimension(18,18) :: aij 4813 double precision dimension(18,18) :: a14 4814 double precision dimension(18,18) :: chb 4815 double precision dimension(18,18) :: ahb 4816 double precision dimension(19) :: e0to 4817 double precision dimension(19) :: sgto 4818 double precision dimension(19) :: rnto 4819 double precision dimension(19) :: esnto 4820 double precision optional :: conv=332.d0 4821 double precision optional :: plt=78.d0 4822 double precision optional :: slp=0.3d0 4823 double precision :: cohb 4824 integer dimension(100) :: iatrs1 4825 integer dimension(100) :: iatrs2 4826 integer dimension(100) :: ixatrs 4827 integer dimension(100) :: ivrrs1 4828 integer dimension(100) :: nvrrs 4829 integer :: ntlrt 4830 integer :: ntlsu 4831 integer dimension(500) :: i1vrrt 4832 integer dimension(500) :: i2vrrt 4833 integer dimension(4800) :: iprtsu 4834 integer dimension(800) :: i1rtsu 4835 integer dimension(800) :: nrtsu 4836 integer dimension(800) :: i1vrsu 4837 integer dimension(800) :: i2vrsu 4838 integer dimension(800) :: ipvrsu 4839 double precision dimension(3,10) :: rfpt 4840 double precision dimension(6,10) :: gbpr 4841 double precision dimension(3,10) :: xrfax 4842 double precision dimension(3,10) :: yrfax 4843 double precision dimension(3,10) :: zrfax 4265 4844 logical dimension(800) :: fxvr 4266 real*8:: eyel4267 real*8:: eyvw4268 real*8:: eyhb4269 real*8:: eyvr4270 real*8:: eysm4271 real*8:: eysl4272 real*8:: eyrg4273 real*8:: eyslh4274 real*8:: eyslp4275 real*8:: eyab4276 real*8:: eysmi4277 real*8:: eyhbi4278 real*8:: eyeli4279 real*8:: eyvwi4280 real*8dimension(800) :: gdeyvr4281 real*8dimension(800) :: gdeyrg4282 real*8dimension(800) :: gdeysl4283 real*8dimension(60) :: gdeygb4284 real*8:: wtey4285 real*8:: wtrg4286 integer *4dimension(800) :: iatvr4287 integer *4dimension(800) :: ityvr4288 integer *4dimension(800) :: iclvr4289 integer *4dimension(800) :: iorvr4290 integer *4dimension(800) :: imsvr14291 integer *4dimension(800) :: imsvr24292 integer *4dimension(2400) :: latms14293 integer *4dimension(2400) :: latms24294 integer *4dimension(800) :: iadvr14295 integer *4dimension(800) :: iadvr24296 integer *4dimension(800) :: ladvr4297 integer *4dimension(800) :: idvr4845 double precision :: eyel 4846 double precision :: eyvw 4847 double precision :: eyhb 4848 double precision :: eyvr 4849 double precision :: eysm 4850 double precision :: eysl 4851 double precision :: eyrg 4852 double precision :: eyslh 4853 double precision :: eyslp 4854 double precision :: eyab 4855 double precision :: eysmi 4856 double precision :: eyhbi 4857 double precision :: eyeli 4858 double precision :: eyvwi 4859 double precision dimension(800) :: gdeyvr 4860 double precision dimension(800) :: gdeyrg 4861 double precision dimension(800) :: gdeysl 4862 double precision dimension(60) :: gdeygb 4863 double precision :: wtey 4864 double precision :: wtrg 4865 integer dimension(800) :: iatvr 4866 integer dimension(800) :: ityvr 4867 integer dimension(800) :: iclvr 4868 integer dimension(800) :: iorvr 4869 integer dimension(800) :: imsvr1 4870 integer dimension(800) :: imsvr2 4871 integer dimension(2400) :: latms1 4872 integer dimension(2400) :: latms2 4873 integer dimension(800) :: iadvr1 4874 integer dimension(800) :: iadvr2 4875 integer dimension(800) :: ladvr 4876 integer dimension(800) :: idvr 4298 4877 integer :: enysolct 4299 character dimension( 3,800) :: nmvr4300 real*8:: boxsize4878 character dimension(800,3) :: nmvr 4879 double precision :: boxsize 4301 4880 integer :: seed 4302 character* 100:: zimm4303 integer *4:: itysol4881 character*mxrs :: zimm 4882 integer :: itysol 4304 4883 logical :: isolscl 4305 real*8dimension(100) :: rsstrg4884 double precision dimension(100) :: rsstrg 4306 4885 character dimension(35,4) :: rsnmcd 4307 4886 character dimension(35) :: onltcd … … 4309 4888 integer :: upchswitch 4310 4889 double precision :: bgsprob 4311 integer*4 dimension(10) :: nvwml 4312 integer*4 dimension(10) :: ivwml1 4313 integer*4 dimension(10) :: n14ml 4314 integer*4 dimension(10) :: i14ml1 4315 integer*4 dimension(2600) :: ivwat1 4316 integer*4 dimension(2600) :: ivwat2 4317 integer*4 dimension(2600) :: i14at1 4318 integer*4 dimension(2600) :: i14at2 4319 integer*4 dimension(10400) :: lvwat1 4320 integer*4 dimension(10400) :: lvwat2 4321 integer*4 dimension(10400) :: l14at 4322 integer*4 dimension(10400) :: ixatvw 4323 integer*4 dimension(10400) :: ixat14 4324 real*8 dimension(800) :: olvlvr 4325 real*8 dimension(800) :: vlvr 4326 real*8 dimension(800) :: axvr 4327 real*8 :: beta 4328 real*8 optional,dimension(18,18) :: c_f=40. 4329 real*8 optional,dimension(18,18) :: a_f=7.74 4330 real*8 optional,dimension(4,6) :: chb_f=180. 4331 real*8 optional,dimension(4,6) :: ahb_f=6600. 4332 real*8 optional,dimension(19) :: e0to_f=20. 4333 real*8 optional,dimension(19) :: sgto_f=-1. 4334 real*8 optional,dimension(19) :: rnto_f=2. 4335 real*8 optional :: plt_f=78.d0 4336 real*8 optional :: slp_f=0.16d0 4337 real*8 optional :: cohb_f=6.d0 4338 real*8 parameter,optional :: cdr=0.0174532925199 4339 integer*4 parameter,optional :: mxvw=10400 4340 integer*4 parameter,optional :: mxtyat=18 4341 real*8 parameter,optional :: crd=57.2957795131 4342 real*8 parameter,optional :: zero=0.0 4343 integer*4 parameter,optional :: mxtyto=19 4344 character*255 parameter,optional :: version='$id: incl.h 338 2007-08-09 15:00:18z meinke $' 4345 integer*4 parameter,optional :: mxbd=3 4346 integer*4 parameter,optional :: mxrs=100 4347 integer*4 parameter,optional :: mxrt=500 4348 integer*4 parameter,optional :: mx14=10400 4349 integer*4 parameter,optional :: mxtybl=0 4350 integer*4 parameter,optional :: mxtyba=0 4351 real*8 parameter,optional :: pi=3.14159265359 4352 integer*4 parameter,optional :: nrsty=35 4353 integer*4 parameter,optional :: ione=1 4354 integer*4 parameter,optional :: mxinbox=80000 4355 integer*4 parameter,optional :: mxhbac=6 4356 integer*4 parameter,optional :: mxvrh=100 4357 integer*4 parameter,optional :: mxrtsu=4800 4358 integer*4 parameter,optional :: mxat=2600 4890 integer dimension(10) :: nvwml 4891 integer dimension(10) :: ivwml1 4892 integer dimension(10) :: n14ml 4893 integer dimension(10) :: i14ml1 4894 integer dimension(2600) :: ivwat1 4895 integer dimension(2600) :: ivwat2 4896 integer dimension(2600) :: i14at1 4897 integer dimension(2600) :: i14at2 4898 integer dimension(10400) :: lvwat1 4899 integer dimension(10400) :: lvwat2 4900 integer dimension(10400) :: l14at 4901 integer dimension(10400) :: ixatvw 4902 integer dimension(10400) :: ixat14 4903 double precision dimension(800) :: olvlvr 4904 double precision dimension(800) :: vlvr 4905 double precision dimension(800) :: axvr 4906 double precision :: beta 4907 double precision optional,dimension(18,18) :: c_f=40. 4908 double precision optional,dimension(18,18) :: a_f=7.74 4909 double precision optional,dimension(4,6) :: chb_f=180. 4910 double precision optional,dimension(4,6) :: ahb_f=6600. 4911 double precision optional,dimension(19) :: e0to_f=20. 4912 double precision optional,dimension(19) :: sgto_f=-1. 4913 double precision optional,dimension(19) :: rnto_f=2. 4914 double precision optional :: plt_f=78.d0 4915 double precision optional :: slp_f=0.16d0 4916 double precision optional :: cohb_f=6.d0 4917 double precision parameter,optional :: cdr=0.0174532925199 4918 integer parameter,optional :: mxvw=10400 4919 integer parameter,optional :: mxtyat=18 4920 integer parameter,optional :: mxat=2600 4921 double precision parameter,optional :: crd=57.2957795131 4922 double precision parameter,optional :: zero=0.0 4923 integer parameter,optional :: mxtyto=19 4924 character*255 parameter,optional :: version='$id: incl.h 335 2007-08-09 09:32:21z meinke $' 4925 integer parameter,optional :: mxbd=3 4926 integer parameter,optional :: mxrs=100 4927 integer parameter,optional :: mxrt=500 4928 integer parameter,optional :: mx14=10400 4929 integer parameter,optional :: mxtybl=0 4930 integer parameter,optional :: mxtyba=0 4931 double precision parameter,optional :: pi=3.14159265359 4932 integer parameter,optional :: nrsty=35 4933 integer parameter,optional :: ione=1 4934 integer :: logfileunit 4935 integer parameter,optional :: mxinbox=80000 4936 integer parameter,optional :: mxhbac=6 4937 integer parameter,optional :: mxvrh=100 4938 integer parameter,optional :: mxrtsu=4800 4359 4939 integer parameter,optional :: max_replica=2048 4360 real*8 parameter,optional :: rwater=1.4 4361 integer*4 parameter,optional :: mxms=2400 4362 integer*4 parameter,optional :: mxml=10 4363 integer*4 parameter,optional :: mxbox=80000 4364 real*8 parameter,optional :: one=1.0 4365 integer*4 parameter,optional :: mxtysol=9 4366 real*8 parameter,optional :: pi2=6.28318530718 4367 integer*4 parameter,optional :: mxhbdo=4 4368 integer*4 parameter,optional :: izero=0 4369 integer*4 parameter,optional :: mxpoint=2000 4370 integer*4 parameter,optional :: mxtyhb=100 4371 integer*4 parameter,optional :: mxath=100 4372 integer*4 parameter,optional :: mxvrrt=1000 4373 integer*4 parameter,optional :: mxvr=800 4374 real*8 parameter,optional :: pi4=12.5663706144 4940 double precision parameter,optional :: rwater=1.4 4941 integer parameter,optional :: mxms=2400 4942 integer parameter,optional :: mxml=10 4943 integer parameter,optional :: mxbox=80000 4944 double precision parameter,optional :: one=1.0 4945 integer parameter,optional :: mxtysol=9 4946 double precision parameter,optional :: pi2=6.28318530718 4947 integer parameter,optional :: mxhbdo=4 4948 integer parameter,optional :: izero=0 4949 integer parameter,optional :: mxpoint=2000 4950 integer parameter,optional :: mxtyhb=100 4951 integer parameter,optional :: mxath=100 4952 integer parameter,optional :: mxvrrt=1000 4953 integer :: maxloglevel 4954 integer parameter,optional :: mxvr=800 4955 double precision parameter,optional :: pi4=12.5663706144 4375 4956 integer parameter,optional :: max_proc=2048 4376 4957 common /v_sol/ vdvol,asa,asap,asah … … 4432 5013 character*4 :: grpn 4433 5014 character*4 :: grpc 4434 character*80 optional, intent(in) :: seqfile=' '4435 character*80 optional, intent(in) :: varfile=' '4436 real*8:: vdvol4437 real*8:: asa4438 real*8:: asap4439 real*8:: asah4440 real*8dimension(2600) :: cgat4441 real*8dimension(2600) :: xbaat4442 real*8dimension(2600) :: ybaat4443 real*8dimension(2600) :: zbaat4444 real*8dimension(2600) :: baat4445 real*8dimension(2600) :: snbaat4446 real*8dimension(2600) :: csbaat4447 real*8dimension(2600) :: xtoat4448 real*8dimension(2600) :: ytoat4449 real*8dimension(2600) :: ztoat4450 real*8dimension(2600) :: toat4451 real*8dimension(2600) :: sntoat4452 real*8dimension(2600) :: cstoat4453 real*8dimension(2600) :: blat4454 real*8dimension(2602) :: xat4455 real*8dimension(2602) :: yat4456 real*8dimension(2602) :: zat4457 integer *4dimension(100,100) :: ijcont4458 integer *4dimension(100) :: ind_alf5015 character*80 optional, intent(in) :: seqfile=' ' 5016 character*80 optional, intent(in) :: varfile=' ' 5017 double precision :: vdvol 5018 double precision :: asa 5019 double precision :: asap 5020 double precision :: asah 5021 integer dimension(2600) :: cgat 5022 double precision dimension(2600) :: xbaat 5023 double precision dimension(2600) :: ybaat 5024 double precision dimension(2600) :: zbaat 5025 double precision dimension(2600) :: baat 5026 double precision dimension(2600) :: snbaat 5027 double precision dimension(2600) :: csbaat 5028 double precision dimension(2600) :: xtoat 5029 double precision dimension(2600) :: ytoat 5030 double precision dimension(2600) :: ztoat 5031 double precision dimension(2600) :: toat 5032 double precision dimension(2600) :: sntoat 5033 double precision dimension(2600) :: cstoat 5034 double precision dimension(2600) :: blat 5035 double precision dimension(2602) :: xat 5036 double precision dimension(2602) :: yat 5037 double precision dimension(2602) :: zat 5038 integer dimension(100,100) :: ijcont 5039 integer dimension(100) :: ind_alf 4459 5040 logical dimension(18) :: do_s 4460 5041 logical dimension(18) :: ac_s 4461 5042 character dimension(500,4) :: nmrt 4462 5043 character dimension(1000,3) :: nmvrrt 4463 integer *4:: nvr4464 real*8dimension(9,18) :: coef_sl4465 real*8dimension(9,18) :: rad_vdw4466 real*8dimension(100) :: surfres4467 integer *4:: ntyhb4468 integer *4dimension(100) :: ixtyhb4469 integer *4dimension(100) :: nutyhb4470 integer *4dimension(10,10) :: mmhb4471 character dimension( 4,2600) :: nmat4472 integer *4:: lunlib4473 integer *4:: lunseq4474 integer *4:: lunchg4475 integer *4:: lunvar4476 integer *4:: lunrst5044 integer :: nvr 5045 double precision dimension(9,18) :: coef_sl 5046 double precision dimension(9,18) :: rad_vdw 5047 double precision dimension(100) :: surfres 5048 integer :: ntyhb 5049 integer dimension(100) :: ixtyhb 5050 integer dimension(100) :: nutyhb 5051 integer dimension(10,10) :: mmhb 5052 character dimension(2600,4) :: nmat 5053 integer :: lunlib 5054 integer :: lunseq 5055 integer :: lunchg 5056 integer :: lunvar 5057 integer :: lunrst 4477 5058 logical dimension(800) :: isrfvr 4478 real*8dimension(500) :: pbrt4479 real*8dimension(1000) :: vuvrrt4480 real*8dimension(1000) :: dvvrrt4481 integer *4dimension(2600) :: ityat4482 integer *4dimension(2600) :: iowat4483 integer *4dimension(2600) :: iyowat4484 integer *4dimension(2600) :: nbdat4485 integer *4dimension(3,2600) :: ibdat4486 integer *4dimension(3,2600) :: iybdat4487 integer *4dimension(2600) :: ixmsat4488 real*8:: ehm4489 real*8dimension(18) :: atpl4490 real*8dimension(18) :: efel4491 real*8dimension(18) :: emin4492 real*8dimension(18) :: rmin4493 real*8dimension(4,6) :: chb_s4494 real*8dimension(4,6) :: ahb_s4495 real*8dimension(19) :: e0to_s4496 real*8dimension(19) :: sgto_s4497 real*8dimension(19) :: rnto_s4498 real*8:: eps_s4499 real*8dimension(2000,3) :: spoint5059 double precision dimension(500) :: pbrt 5060 double precision dimension(1000) :: vuvrrt 5061 double precision dimension(1000) :: dvvrrt 5062 integer dimension(2600) :: ityat 5063 integer dimension(2600) :: iowat 5064 integer dimension(2600) :: iyowat 5065 integer dimension(2600) :: nbdat 5066 integer dimension(3,2600) :: ibdat 5067 integer dimension(3,2600) :: iybdat 5068 integer dimension(2600) :: ixmsat 5069 double precision :: ehm 5070 double precision dimension(18) :: atpl 5071 double precision dimension(18) :: efel 5072 double precision dimension(18) :: emin 5073 double precision dimension(18) :: rmin 5074 double precision dimension(4,6) :: chb_s 5075 double precision dimension(4,6) :: ahb_s 5076 double precision dimension(19) :: e0to_s 5077 double precision dimension(19) :: sgto_s 5078 double precision dimension(19) :: rnto_s 5079 double precision :: eps_s 5080 double precision dimension(2000,3) :: spoint 4500 5081 logical dimension(18) :: do_f 4501 5082 logical dimension(18) :: ac_f … … 4505 5086 character*80 :: varfil 4506 5087 character*80 :: rstfil 4507 integer *4:: ntlml4508 integer *4dimension(10) :: irsml14509 integer *4dimension(10) :: irsml24510 integer *4dimension(10) :: ivrml14511 integer *4dimension(10) :: nvrml4512 integer *4dimension(10) :: imsml14513 integer *4dimension(10) :: nmsml4514 integer *4dimension(10) :: iadml14515 integer *4dimension(10) :: nadml4516 integer *4dimension(3,10) :: ixrfpt4517 integer *4dimension(2600) :: ixatp4518 integer *4:: ireg4519 real*8dimension(100) :: blath4520 real*8dimension(100) :: baath4521 real*8dimension(100) :: toath4522 real*8dimension(100) :: cgath4523 integer *4dimension(100,100) :: iref4524 integer *4:: nci5088 integer :: ntlml 5089 integer dimension(10) :: irsml1 5090 integer dimension(10) :: irsml2 5091 integer dimension(10) :: ivrml1 5092 integer dimension(10) :: nvrml 5093 integer dimension(10) :: imsml1 5094 integer dimension(10) :: nmsml 5095 integer dimension(10) :: iadml1 5096 integer dimension(10) :: nadml 5097 integer dimension(3,10) :: ixrfpt 5098 integer dimension(2600) :: ixatp 5099 integer :: ireg 5100 double precision dimension(100) :: blath 5101 double precision dimension(100) :: baath 5102 double precision dimension(100) :: toath 5103 double precision dimension(100) :: cgath 5104 integer dimension(100,100) :: iref 5105 integer :: nci 4525 5106 logical :: flex 4526 5107 logical :: tesgrd 4527 5108 logical :: sh2 4528 5109 logical :: epsd 4529 integer *4:: ientyp4530 real*8:: rgyh4531 real*8:: rgyp4532 integer *4:: idloa4533 integer *4:: idloz4534 integer *4:: idupa4535 integer *4:: idupz5110 integer :: ientyp 5111 double precision :: rgyh 5112 double precision :: rgyp 5113 integer :: idloa 5114 integer :: idloz 5115 integer :: idupa 5116 integer :: idupz 4536 5117 integer :: myrank 4537 5118 integer :: no … … 4540 5121 character dimension(100,4) :: nmath 4541 5122 character dimension(100,3) :: nmvrh 4542 integer *4dimension(100) :: ityath4543 integer *4dimension(100) :: iowath4544 integer *4dimension(100) :: iyowath4545 integer *4dimension(100) :: nbdath4546 integer *4dimension(3,100) :: ibdath4547 integer *4dimension(3,100) :: iybdath4548 integer *4dimension(100) :: ityvrh4549 integer *4dimension(100) :: iclvrh4550 integer *4dimension(100) :: iatvrh5123 integer dimension(100) :: ityath 5124 integer dimension(100) :: iowath 5125 integer dimension(100) :: iyowath 5126 integer dimension(100) :: nbdath 5127 integer dimension(3,100) :: ibdath 5128 integer dimension(3,100) :: iybdath 5129 integer dimension(100) :: ityvrh 5130 integer dimension(100) :: iclvrh 5131 integer dimension(100) :: iatvrh 4551 5132 character dimension(100,4) :: seq 4552 5133 integer*4 :: nchp … … 4557 5138 integer*4 :: natp 4558 5139 integer*4 dimension(10000) :: noatp 4559 real*8dimension(2600) :: rvdw4560 real*8dimension(2600) :: sigma4561 real*8dimension(2600,3) :: gradan4562 integer *4dimension(18,18) :: ihbty5140 double precision dimension(2600) :: rvdw 5141 double precision dimension(2600) :: sigma 5142 double precision dimension(2600,3) :: gradan 5143 integer dimension(18,18) :: ihbty 4563 5144 character dimension(100) :: chnp 4564 5145 character dimension(1000,3) :: rsnmp 4565 5146 character dimension(1000,5) :: rsidp 4566 5147 character dimension(10000,4) :: atnmp 4567 integer *4:: npnt5148 integer :: npnt 4568 5149 character dimension(10,80) :: nmml 4569 real*8dimension(18,18) :: cij4570 real*8dimension(18,18) :: aij4571 real*8dimension(18,18) :: a144572 real*8dimension(18,18) :: chb4573 real*8dimension(18,18) :: ahb4574 real*8dimension(19) :: e0to4575 real*8dimension(19) :: sgto4576 real*8dimension(19) :: rnto4577 real*8dimension(19) :: esnto4578 real*8:: conv4579 real*8:: plt4580 real*8:: slp4581 real*8:: cohb5150 double precision dimension(18,18) :: cij 5151 double precision dimension(18,18) :: aij 5152 double precision dimension(18,18) :: a14 5153 double precision dimension(18,18) :: chb 5154 double precision dimension(18,18) :: ahb 5155 double precision dimension(19) :: e0to 5156 double precision dimension(19) :: sgto 5157 double precision dimension(19) :: rnto 5158 double precision dimension(19) :: esnto 5159 double precision :: conv 5160 double precision :: plt 5161 double precision :: slp 5162 double precision :: cohb 4582 5163 real*8 dimension(10000) :: xatp 4583 5164 real*8 dimension(10000) :: yatp 4584 5165 real*8 dimension(10000) :: zatp 4585 integer *4dimension(100) :: iatrs14586 integer *4dimension(100) :: iatrs24587 integer *4dimension(100) :: ixatrs4588 integer *4dimension(100) :: ivrrs14589 integer *4dimension(100) :: nvrrs4590 integer *4:: ntlrt4591 integer *4:: ntlsu4592 integer *4dimension(500) :: i1vrrt4593 integer *4dimension(500) :: i2vrrt4594 integer *4dimension(4800) :: iprtsu4595 integer *4dimension(800) :: i1rtsu4596 integer *4dimension(800) :: nrtsu4597 integer *4dimension(800) :: i1vrsu4598 integer *4dimension(800) :: i2vrsu4599 integer *4dimension(800) :: ipvrsu4600 real*8dimension(3,10) :: rfpt4601 real*8dimension(6,10) :: gbpr4602 real*8dimension(3,10) :: xrfax4603 real*8dimension(3,10) :: yrfax4604 real*8dimension(3,10) :: zrfax5166 integer dimension(100) :: iatrs1 5167 integer dimension(100) :: iatrs2 5168 integer dimension(100) :: ixatrs 5169 integer dimension(100) :: ivrrs1 5170 integer dimension(100) :: nvrrs 5171 integer :: ntlrt 5172 integer :: ntlsu 5173 integer dimension(500) :: i1vrrt 5174 integer dimension(500) :: i2vrrt 5175 integer dimension(4800) :: iprtsu 5176 integer dimension(800) :: i1rtsu 5177 integer dimension(800) :: nrtsu 5178 integer dimension(800) :: i1vrsu 5179 integer dimension(800) :: i2vrsu 5180 integer dimension(800) :: ipvrsu 5181 double precision dimension(3,10) :: rfpt 5182 double precision dimension(6,10) :: gbpr 5183 double precision dimension(3,10) :: xrfax 5184 double precision dimension(3,10) :: yrfax 5185 double precision dimension(3,10) :: zrfax 4605 5186 logical dimension(800) :: fxvr 4606 real*8:: eyel4607 real*8:: eyvw4608 real*8:: eyhb4609 real*8:: eyvr4610 real*8:: eysm4611 real*8:: eysl4612 real*8:: eyrg4613 real*8:: eyslh4614 real*8:: eyslp4615 real*8:: eyab4616 real*8:: eysmi4617 real*8:: eyhbi4618 real*8:: eyeli4619 real*8:: eyvwi4620 real*8dimension(800) :: gdeyvr4621 real*8dimension(800) :: gdeyrg4622 real*8dimension(800) :: gdeysl4623 real*8dimension(60) :: gdeygb4624 real*8:: wtey4625 real*8:: wtrg4626 integer *4dimension(800) :: iatvr4627 integer *4dimension(800) :: ityvr4628 integer *4dimension(800) :: iclvr4629 integer *4dimension(800) :: iorvr4630 integer *4dimension(800) :: imsvr14631 integer *4dimension(800) :: imsvr24632 integer *4dimension(2400) :: latms14633 integer *4dimension(2400) :: latms24634 integer *4dimension(800) :: iadvr14635 integer *4dimension(800) :: iadvr24636 integer *4dimension(800) :: ladvr4637 integer *4dimension(800) :: idvr5187 double precision :: eyel 5188 double precision :: eyvw 5189 double precision :: eyhb 5190 double precision :: eyvr 5191 double precision :: eysm 5192 double precision :: eysl 5193 double precision :: eyrg 5194 double precision :: eyslh 5195 double precision :: eyslp 5196 double precision :: eyab 5197 double precision :: eysmi 5198 double precision :: eyhbi 5199 double precision :: eyeli 5200 double precision :: eyvwi 5201 double precision dimension(800) :: gdeyvr 5202 double precision dimension(800) :: gdeyrg 5203 double precision dimension(800) :: gdeysl 5204 double precision dimension(60) :: gdeygb 5205 double precision :: wtey 5206 double precision :: wtrg 5207 integer dimension(800) :: iatvr 5208 integer dimension(800) :: ityvr 5209 integer dimension(800) :: iclvr 5210 integer dimension(800) :: iorvr 5211 integer dimension(800) :: imsvr1 5212 integer dimension(800) :: imsvr2 5213 integer dimension(2400) :: latms1 5214 integer dimension(2400) :: latms2 5215 integer dimension(800) :: iadvr1 5216 integer dimension(800) :: iadvr2 5217 integer dimension(800) :: ladvr 5218 integer dimension(800) :: idvr 4638 5219 integer :: enysolct 4639 character dimension( 3,800) :: nmvr4640 real*8:: boxsize5220 character dimension(800,3) :: nmvr 5221 double precision :: boxsize 4641 5222 integer :: seed 4642 character* 100:: zimm4643 integer *4:: itysol5223 character*mxrs :: zimm 5224 integer :: itysol 4644 5225 logical :: isolscl 4645 real*8dimension(100) :: rsstrg5226 double precision dimension(100) :: rsstrg 4646 5227 character dimension(35,4) :: rsnmcd 4647 5228 character dimension(35) :: onltcd … … 4649 5230 integer :: upchswitch 4650 5231 double precision :: bgsprob 4651 integer *4dimension(10) :: nvwml4652 integer *4dimension(10) :: ivwml14653 integer *4dimension(10) :: n14ml4654 integer *4dimension(10) :: i14ml14655 integer *4dimension(2600) :: ivwat14656 integer *4dimension(2600) :: ivwat24657 integer *4dimension(2600) :: i14at14658 integer *4dimension(2600) :: i14at24659 integer *4dimension(10400) :: lvwat14660 integer *4dimension(10400) :: lvwat24661 integer *4dimension(10400) :: l14at4662 integer *4dimension(10400) :: ixatvw4663 integer *4dimension(10400) :: ixat144664 real*8dimension(800) :: olvlvr4665 real*8dimension(800) :: vlvr4666 real*8dimension(800) :: axvr4667 real*8:: beta4668 real*8dimension(18,18) :: c_f4669 real*8dimension(18,18) :: a_f4670 real*8dimension(4,6) :: chb_f4671 real*8dimension(4,6) :: ahb_f4672 real*8dimension(19) :: e0to_f4673 real*8dimension(19) :: sgto_f4674 real*8dimension(19) :: rnto_f4675 real*8:: plt_f4676 real*8:: slp_f4677 real*8:: cohb_f5232 integer dimension(10) :: nvwml 5233 integer dimension(10) :: ivwml1 5234 integer dimension(10) :: n14ml 5235 integer dimension(10) :: i14ml1 5236 integer dimension(2600) :: ivwat1 5237 integer dimension(2600) :: ivwat2 5238 integer dimension(2600) :: i14at1 5239 integer dimension(2600) :: i14at2 5240 integer dimension(10400) :: lvwat1 5241 integer dimension(10400) :: lvwat2 5242 integer dimension(10400) :: l14at 5243 integer dimension(10400) :: ixatvw 5244 integer dimension(10400) :: ixat14 5245 double precision dimension(800) :: olvlvr 5246 double precision dimension(800) :: vlvr 5247 double precision dimension(800) :: axvr 5248 double precision :: beta 5249 double precision dimension(18,18) :: c_f 5250 double precision dimension(18,18) :: a_f 5251 double precision dimension(4,6) :: chb_f 5252 double precision dimension(4,6) :: ahb_f 5253 double precision dimension(19) :: e0to_f 5254 double precision dimension(19) :: sgto_f 5255 double precision dimension(19) :: rnto_f 5256 double precision :: plt_f 5257 double precision :: slp_f 5258 double precision :: cohb_f 4678 5259 common /v_sol/ vdvol,asa,asap,asah 4679 5260 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 4738 5319 integer*4 intent(in) :: nsteps 4739 5320 real*8 intent(in) :: acc 4740 real*8:: vdvol4741 real*8:: asa4742 real*8:: asap4743 real*8:: asah4744 real*8dimension(2600) :: cgat4745 real*8dimension(2600) :: xbaat4746 real*8dimension(2600) :: ybaat4747 real*8dimension(2600) :: zbaat4748 real*8dimension(2600) :: baat4749 real*8dimension(2600) :: snbaat4750 real*8dimension(2600) :: csbaat4751 real*8dimension(2600) :: xtoat4752 real*8dimension(2600) :: ytoat4753 real*8dimension(2600) :: ztoat4754 real*8dimension(2600) :: toat4755 real*8dimension(2600) :: sntoat4756 real*8dimension(2600) :: cstoat4757 real*8dimension(2600) :: blat4758 real*8dimension(2602) :: xat4759 real*8dimension(2602) :: yat4760 real*8dimension(2602) :: zat4761 integer *4dimension(100,100) :: ijcont4762 integer *4dimension(100) :: ind_alf5321 double precision :: vdvol 5322 double precision :: asa 5323 double precision :: asap 5324 double precision :: asah 5325 integer dimension(2600) :: cgat 5326 double precision dimension(2600) :: xbaat 5327 double precision dimension(2600) :: ybaat 5328 double precision dimension(2600) :: zbaat 5329 double precision dimension(2600) :: baat 5330 double precision dimension(2600) :: snbaat 5331 double precision dimension(2600) :: csbaat 5332 double precision dimension(2600) :: xtoat 5333 double precision dimension(2600) :: ytoat 5334 double precision dimension(2600) :: ztoat 5335 double precision dimension(2600) :: toat 5336 double precision dimension(2600) :: sntoat 5337 double precision dimension(2600) :: cstoat 5338 double precision dimension(2600) :: blat 5339 double precision dimension(2602) :: xat 5340 double precision dimension(2602) :: yat 5341 double precision dimension(2602) :: zat 5342 integer dimension(100,100) :: ijcont 5343 integer dimension(100) :: ind_alf 4763 5344 logical dimension(18) :: do_s 4764 5345 logical dimension(18) :: ac_s 4765 5346 character dimension(500,4) :: nmrt 4766 5347 character dimension(1000,3) :: nmvrrt 4767 integer *4:: nvr4768 real*8dimension(9,18) :: coef_sl4769 real*8dimension(9,18) :: rad_vdw4770 real*8dimension(100) :: surfres4771 integer *4:: ntyhb4772 integer *4dimension(100) :: ixtyhb4773 integer *4dimension(100) :: nutyhb4774 integer *4dimension(10,10) :: mmhb4775 character dimension( 4,2600) :: nmat4776 integer *4:: lunlib4777 integer *4:: lunseq4778 integer *4:: lunchg4779 integer *4:: lunvar4780 integer *4:: lunrst5348 integer :: nvr 5349 double precision dimension(9,18) :: coef_sl 5350 double precision dimension(9,18) :: rad_vdw 5351 double precision dimension(100) :: surfres 5352 integer :: ntyhb 5353 integer dimension(100) :: ixtyhb 5354 integer dimension(100) :: nutyhb 5355 integer dimension(10,10) :: mmhb 5356 character dimension(2600,4) :: nmat 5357 integer :: lunlib 5358 integer :: lunseq 5359 integer :: lunchg 5360 integer :: lunvar 5361 integer :: lunrst 4781 5362 logical dimension(800) :: isrfvr 4782 real*8dimension(500) :: pbrt4783 real*8dimension(1000) :: vuvrrt4784 real*8dimension(1000) :: dvvrrt4785 integer *4dimension(2600) :: ityat4786 integer *4dimension(2600) :: iowat4787 integer *4dimension(2600) :: iyowat4788 integer *4dimension(2600) :: nbdat4789 integer *4dimension(3,2600) :: ibdat4790 integer *4dimension(3,2600) :: iybdat4791 integer *4dimension(2600) :: ixmsat4792 real*8:: ehm4793 real*8dimension(18) :: atpl4794 real*8dimension(18) :: efel4795 real*8dimension(18) :: emin4796 real*8dimension(18) :: rmin4797 real*8dimension(4,6) :: chb_s4798 real*8dimension(4,6) :: ahb_s4799 real*8dimension(19) :: e0to_s4800 real*8dimension(19) :: sgto_s4801 real*8dimension(19) :: rnto_s4802 real*8:: eps_s4803 real*8dimension(2000,3) :: spoint5363 double precision dimension(500) :: pbrt 5364 double precision dimension(1000) :: vuvrrt 5365 double precision dimension(1000) :: dvvrrt 5366 integer dimension(2600) :: ityat 5367 integer dimension(2600) :: iowat 5368 integer dimension(2600) :: iyowat 5369 integer dimension(2600) :: nbdat 5370 integer dimension(3,2600) :: ibdat 5371 integer dimension(3,2600) :: iybdat 5372 integer dimension(2600) :: ixmsat 5373 double precision :: ehm 5374 double precision dimension(18) :: atpl 5375 double precision dimension(18) :: efel 5376 double precision dimension(18) :: emin 5377 double precision dimension(18) :: rmin 5378 double precision dimension(4,6) :: chb_s 5379 double precision dimension(4,6) :: ahb_s 5380 double precision dimension(19) :: e0to_s 5381 double precision dimension(19) :: sgto_s 5382 double precision dimension(19) :: rnto_s 5383 double precision :: eps_s 5384 double precision dimension(2000,3) :: spoint 4804 5385 logical dimension(18) :: do_f 4805 5386 logical dimension(18) :: ac_f … … 4809 5390 character*80 :: varfil 4810 5391 character*80 :: rstfil 4811 integer *4:: ntlml4812 integer *4dimension(10) :: irsml14813 integer *4dimension(10) :: irsml24814 integer *4dimension(10) :: ivrml14815 integer *4dimension(10) :: nvrml4816 integer *4dimension(10) :: imsml14817 integer *4dimension(10) :: nmsml4818 integer *4dimension(10) :: iadml14819 integer *4dimension(10) :: nadml4820 integer *4dimension(3,10) :: ixrfpt4821 integer *4dimension(2600) :: ixatp4822 integer *4:: ireg4823 real*8dimension(100) :: blath4824 real*8dimension(100) :: baath4825 real*8dimension(100) :: toath4826 real*8dimension(100) :: cgath4827 integer *4dimension(100,100) :: iref4828 integer *4:: nci5392 integer :: ntlml 5393 integer dimension(10) :: irsml1 5394 integer dimension(10) :: irsml2 5395 integer dimension(10) :: ivrml1 5396 integer dimension(10) :: nvrml 5397 integer dimension(10) :: imsml1 5398 integer dimension(10) :: nmsml 5399 integer dimension(10) :: iadml1 5400 integer dimension(10) :: nadml 5401 integer dimension(3,10) :: ixrfpt 5402 integer dimension(2600) :: ixatp 5403 integer :: ireg 5404 double precision dimension(100) :: blath 5405 double precision dimension(100) :: baath 5406 double precision dimension(100) :: toath 5407 double precision dimension(100) :: cgath 5408 integer dimension(100,100) :: iref 5409 integer :: nci 4829 5410 logical :: flex 4830 5411 logical :: tesgrd 4831 5412 logical :: sh2 4832 5413 logical :: epsd 4833 integer *4:: ientyp4834 real*8:: rgyh4835 real*8:: rgyp4836 integer *4:: idloa4837 integer *4:: idloz4838 integer *4:: idupa4839 integer *4:: idupz5414 integer :: ientyp 5415 double precision :: rgyh 5416 double precision :: rgyp 5417 integer :: idloa 5418 integer :: idloz 5419 integer :: idupa 5420 integer :: idupz 4840 5421 integer :: myrank 4841 5422 integer :: no … … 4844 5425 character dimension(100,4) :: nmath 4845 5426 character dimension(100,3) :: nmvrh 4846 integer *4dimension(100) :: ityath4847 integer *4dimension(100) :: iowath4848 integer *4dimension(100) :: iyowath4849 integer *4dimension(100) :: nbdath4850 integer *4dimension(3,100) :: ibdath4851 integer *4dimension(3,100) :: iybdath4852 integer *4dimension(100) :: ityvrh4853 integer *4dimension(100) :: iclvrh4854 integer *4dimension(100) :: iatvrh5427 integer dimension(100) :: ityath 5428 integer dimension(100) :: iowath 5429 integer dimension(100) :: iyowath 5430 integer dimension(100) :: nbdath 5431 integer dimension(3,100) :: ibdath 5432 integer dimension(3,100) :: iybdath 5433 integer dimension(100) :: ityvrh 5434 integer dimension(100) :: iclvrh 5435 integer dimension(100) :: iatvrh 4855 5436 character dimension(100,4) :: seq 4856 5437 integer*4 :: nchp … … 4861 5442 integer*4 :: natp 4862 5443 integer*4 dimension(10000) :: noatp 4863 real*8dimension(2600) :: rvdw4864 real*8dimension(2600) :: sigma4865 real*8dimension(2600,3) :: gradan4866 integer *4dimension(18,18) :: ihbty5444 double precision dimension(2600) :: rvdw 5445 double precision dimension(2600) :: sigma 5446 double precision dimension(2600,3) :: gradan 5447 integer dimension(18,18) :: ihbty 4867 5448 character dimension(100) :: chnp 4868 5449 character dimension(1000,3) :: rsnmp 4869 5450 character dimension(1000,5) :: rsidp 4870 5451 character dimension(10000,4) :: atnmp 4871 integer *4:: npnt5452 integer :: npnt 4872 5453 character dimension(10,80) :: nmml 4873 real*8dimension(18,18) :: cij4874 real*8dimension(18,18) :: aij4875 real*8dimension(18,18) :: a144876 real*8dimension(18,18) :: chb4877 real*8dimension(18,18) :: ahb4878 real*8dimension(19) :: e0to4879 real*8dimension(19) :: sgto4880 real*8dimension(19) :: rnto4881 real*8dimension(19) :: esnto4882 real*8:: conv4883 real*8:: plt4884 real*8:: slp4885 real*8:: cohb5454 double precision dimension(18,18) :: cij 5455 double precision dimension(18,18) :: aij 5456 double precision dimension(18,18) :: a14 5457 double precision dimension(18,18) :: chb 5458 double precision dimension(18,18) :: ahb 5459 double precision dimension(19) :: e0to 5460 double precision dimension(19) :: sgto 5461 double precision dimension(19) :: rnto 5462 double precision dimension(19) :: esnto 5463 double precision :: conv 5464 double precision :: plt 5465 double precision :: slp 5466 double precision :: cohb 4886 5467 real*8 dimension(10000) :: xatp 4887 5468 real*8 dimension(10000) :: yatp 4888 5469 real*8 dimension(10000) :: zatp 4889 integer *4dimension(100) :: iatrs14890 integer *4dimension(100) :: iatrs24891 integer *4dimension(100) :: ixatrs4892 integer *4dimension(100) :: ivrrs14893 integer *4dimension(100) :: nvrrs4894 integer *4:: ntlrt4895 integer *4:: ntlsu4896 integer *4dimension(500) :: i1vrrt4897 integer *4dimension(500) :: i2vrrt4898 integer *4dimension(4800) :: iprtsu4899 integer *4dimension(800) :: i1rtsu4900 integer *4dimension(800) :: nrtsu4901 integer *4dimension(800) :: i1vrsu4902 integer *4dimension(800) :: i2vrsu4903 integer *4dimension(800) :: ipvrsu4904 real*8dimension(3,10) :: rfpt4905 real*8dimension(6,10) :: gbpr4906 real*8dimension(3,10) :: xrfax4907 real*8dimension(3,10) :: yrfax4908 real*8dimension(3,10) :: zrfax5470 integer dimension(100) :: iatrs1 5471 integer dimension(100) :: iatrs2 5472 integer dimension(100) :: ixatrs 5473 integer dimension(100) :: ivrrs1 5474 integer dimension(100) :: nvrrs 5475 integer :: ntlrt 5476 integer :: ntlsu 5477 integer dimension(500) :: i1vrrt 5478 integer dimension(500) :: i2vrrt 5479 integer dimension(4800) :: iprtsu 5480 integer dimension(800) :: i1rtsu 5481 integer dimension(800) :: nrtsu 5482 integer dimension(800) :: i1vrsu 5483 integer dimension(800) :: i2vrsu 5484 integer dimension(800) :: ipvrsu 5485 double precision dimension(3,10) :: rfpt 5486 double precision dimension(6,10) :: gbpr 5487 double precision dimension(3,10) :: xrfax 5488 double precision dimension(3,10) :: yrfax 5489 double precision dimension(3,10) :: zrfax 4909 5490 logical dimension(800) :: fxvr 4910 real*8:: eyel4911 real*8:: eyvw4912 real*8:: eyhb4913 real*8:: eyvr4914 real*8:: eysm4915 real*8:: eysl4916 real*8:: eyrg4917 real*8:: eyslh4918 real*8:: eyslp4919 real*8:: eyab4920 real*8:: eysmi4921 real*8:: eyhbi4922 real*8:: eyeli4923 real*8:: eyvwi4924 real*8dimension(800) :: gdeyvr4925 real*8dimension(800) :: gdeyrg4926 real*8dimension(800) :: gdeysl4927 real*8dimension(60) :: gdeygb4928 real*8:: wtey4929 real*8:: wtrg4930 integer *4dimension(800) :: iatvr4931 integer *4dimension(800) :: ityvr4932 integer *4dimension(800) :: iclvr4933 integer *4dimension(800) :: iorvr4934 integer *4dimension(800) :: imsvr14935 integer *4dimension(800) :: imsvr24936 integer *4dimension(2400) :: latms14937 integer *4dimension(2400) :: latms24938 integer *4dimension(800) :: iadvr14939 integer *4dimension(800) :: iadvr24940 integer *4dimension(800) :: ladvr4941 integer *4dimension(800) :: idvr5491 double precision :: eyel 5492 double precision :: eyvw 5493 double precision :: eyhb 5494 double precision :: eyvr 5495 double precision :: eysm 5496 double precision :: eysl 5497 double precision :: eyrg 5498 double precision :: eyslh 5499 double precision :: eyslp 5500 double precision :: eyab 5501 double precision :: eysmi 5502 double precision :: eyhbi 5503 double precision :: eyeli 5504 double precision :: eyvwi 5505 double precision dimension(800) :: gdeyvr 5506 double precision dimension(800) :: gdeyrg 5507 double precision dimension(800) :: gdeysl 5508 double precision dimension(60) :: gdeygb 5509 double precision :: wtey 5510 double precision :: wtrg 5511 integer dimension(800) :: iatvr 5512 integer dimension(800) :: ityvr 5513 integer dimension(800) :: iclvr 5514 integer dimension(800) :: iorvr 5515 integer dimension(800) :: imsvr1 5516 integer dimension(800) :: imsvr2 5517 integer dimension(2400) :: latms1 5518 integer dimension(2400) :: latms2 5519 integer dimension(800) :: iadvr1 5520 integer dimension(800) :: iadvr2 5521 integer dimension(800) :: ladvr 5522 integer dimension(800) :: idvr 4942 5523 integer :: enysolct 4943 character dimension( 3,800) :: nmvr4944 real*8:: boxsize5524 character dimension(800,3) :: nmvr 5525 double precision :: boxsize 4945 5526 integer :: seed 4946 character* 100:: zimm4947 integer *4:: itysol5527 character*mxrs :: zimm 5528 integer :: itysol 4948 5529 logical :: isolscl 4949 real*8dimension(100) :: rsstrg5530 double precision dimension(100) :: rsstrg 4950 5531 character dimension(35,4) :: rsnmcd 4951 5532 character dimension(35) :: onltcd … … 4953 5534 integer :: upchswitch 4954 5535 double precision :: bgsprob 4955 integer *4dimension(10) :: nvwml4956 integer *4dimension(10) :: ivwml14957 integer *4dimension(10) :: n14ml4958 integer *4dimension(10) :: i14ml14959 integer *4dimension(2600) :: ivwat14960 integer *4dimension(2600) :: ivwat24961 integer *4dimension(2600) :: i14at14962 integer *4dimension(2600) :: i14at24963 integer *4dimension(10400) :: lvwat14964 integer *4dimension(10400) :: lvwat24965 integer *4dimension(10400) :: l14at4966 integer *4dimension(10400) :: ixatvw4967 integer *4dimension(10400) :: ixat144968 real*8dimension(800) :: olvlvr4969 real*8dimension(800) :: vlvr4970 real*8dimension(800) :: axvr4971 real*8:: beta4972 real*8dimension(18,18) :: c_f4973 real*8dimension(18,18) :: a_f4974 real*8dimension(4,6) :: chb_f4975 real*8dimension(4,6) :: ahb_f4976 real*8dimension(19) :: e0to_f4977 real*8dimension(19) :: sgto_f4978 real*8dimension(19) :: rnto_f4979 real*8:: plt_f4980 real*8:: slp_f4981 real*8:: cohb_f5536 integer dimension(10) :: nvwml 5537 integer dimension(10) :: ivwml1 5538 integer dimension(10) :: n14ml 5539 integer dimension(10) :: i14ml1 5540 integer dimension(2600) :: ivwat1 5541 integer dimension(2600) :: ivwat2 5542 integer dimension(2600) :: i14at1 5543 integer dimension(2600) :: i14at2 5544 integer dimension(10400) :: lvwat1 5545 integer dimension(10400) :: lvwat2 5546 integer dimension(10400) :: l14at 5547 integer dimension(10400) :: ixatvw 5548 integer dimension(10400) :: ixat14 5549 double precision dimension(800) :: olvlvr 5550 double precision dimension(800) :: vlvr 5551 double precision dimension(800) :: axvr 5552 double precision :: beta 5553 double precision dimension(18,18) :: c_f 5554 double precision dimension(18,18) :: a_f 5555 double precision dimension(4,6) :: chb_f 5556 double precision dimension(4,6) :: ahb_f 5557 double precision dimension(19) :: e0to_f 5558 double precision dimension(19) :: sgto_f 5559 double precision dimension(19) :: rnto_f 5560 double precision :: plt_f 5561 double precision :: slp_f 5562 double precision :: cohb_f 4982 5563 common /v_sol/ vdvol,asa,asap,asah 4983 5564 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 5051 5632 end block data twbloks 5052 5633 subroutine init_lund ! in :smmp:bgs.f 5053 real*8:: vdvol5054 real*8:: asa5055 real*8:: asap5056 real*8:: asah5634 double precision :: vdvol 5635 double precision :: asa 5636 double precision :: asap 5637 double precision :: asah 5057 5638 integer :: bgsnvar 5058 5639 integer dimension(8) :: iph 5059 real*8dimension(2600) :: cgat5060 real*8dimension(2600) :: xbaat5061 real*8dimension(2600) :: ybaat5062 real*8dimension(2600) :: zbaat5063 real*8dimension(2600) :: baat5064 real*8dimension(2600) :: snbaat5065 real*8dimension(2600) :: csbaat5066 real*8dimension(2600) :: xtoat5067 real*8dimension(2600) :: ytoat5068 real*8dimension(2600) :: ztoat5069 real*8dimension(2600) :: toat5070 real*8dimension(2600) :: sntoat5071 real*8dimension(2600) :: cstoat5072 real*8dimension(2600) :: blat5073 real*8dimension(2602) :: xat5074 real*8dimension(2602) :: yat5075 real*8dimension(2602) :: zat5076 integer *4dimension(100,100) :: ijcont5077 integer *4dimension(100) :: ind_alf5640 integer dimension(2600) :: cgat 5641 double precision dimension(2600) :: xbaat 5642 double precision dimension(2600) :: ybaat 5643 double precision dimension(2600) :: zbaat 5644 double precision dimension(2600) :: baat 5645 double precision dimension(2600) :: snbaat 5646 double precision dimension(2600) :: csbaat 5647 double precision dimension(2600) :: xtoat 5648 double precision dimension(2600) :: ytoat 5649 double precision dimension(2600) :: ztoat 5650 double precision dimension(2600) :: toat 5651 double precision dimension(2600) :: sntoat 5652 double precision dimension(2600) :: cstoat 5653 double precision dimension(2600) :: blat 5654 double precision dimension(2602) :: xat 5655 double precision dimension(2602) :: yat 5656 double precision dimension(2602) :: zat 5657 integer dimension(100,100) :: ijcont 5658 integer dimension(100) :: ind_alf 5078 5659 logical dimension(18) :: do_s 5079 5660 logical dimension(18) :: ac_s 5080 5661 character dimension(500,4) :: nmrt 5081 5662 character dimension(1000,3) :: nmvrrt 5082 integer *4:: nvr5083 real*8dimension(9,18) :: coef_sl5084 real*8dimension(9,18) :: rad_vdw5085 real*8dimension(100) :: surfres5086 integer *4:: ntyhb5087 integer *4dimension(100) :: ixtyhb5088 integer *4dimension(100) :: nutyhb5089 integer *4dimension(10,10) :: mmhb5090 character dimension( 4,2600) :: nmat5091 integer *4:: lunlib5092 integer *4:: lunseq5093 integer *4:: lunchg5094 integer *4:: lunvar5095 integer *4:: lunrst5663 integer :: nvr 5664 double precision dimension(9,18) :: coef_sl 5665 double precision dimension(9,18) :: rad_vdw 5666 double precision dimension(100) :: surfres 5667 integer :: ntyhb 5668 integer dimension(100) :: ixtyhb 5669 integer dimension(100) :: nutyhb 5670 integer dimension(10,10) :: mmhb 5671 character dimension(2600,4) :: nmat 5672 integer :: lunlib 5673 integer :: lunseq 5674 integer :: lunchg 5675 integer :: lunvar 5676 integer :: lunrst 5096 5677 logical dimension(800) :: isrfvr 5097 real*8dimension(500) :: pbrt5098 real*8dimension(1000) :: vuvrrt5099 real*8dimension(1000) :: dvvrrt5100 integer *4dimension(2600) :: ityat5101 integer *4dimension(2600) :: iowat5102 integer *4dimension(2600) :: iyowat5103 integer *4dimension(2600) :: nbdat5104 integer *4dimension(3,2600) :: ibdat5105 integer *4dimension(3,2600) :: iybdat5106 integer *4dimension(2600) :: ixmsat5107 real*8:: ehm5108 real*8dimension(18) :: atpl5109 real*8dimension(18) :: efel5110 real*8dimension(18) :: emin5111 real*8dimension(18) :: rmin5112 real*8dimension(4,6) :: chb_s5113 real*8dimension(4,6) :: ahb_s5114 real*8dimension(19) :: e0to_s5115 real*8dimension(19) :: sgto_s5116 real*8dimension(19) :: rnto_s5117 real*8:: eps_s5118 real*8dimension(2000,3) :: spoint5678 double precision dimension(500) :: pbrt 5679 double precision dimension(1000) :: vuvrrt 5680 double precision dimension(1000) :: dvvrrt 5681 integer dimension(2600) :: ityat 5682 integer dimension(2600) :: iowat 5683 integer dimension(2600) :: iyowat 5684 integer dimension(2600) :: nbdat 5685 integer dimension(3,2600) :: ibdat 5686 integer dimension(3,2600) :: iybdat 5687 integer dimension(2600) :: ixmsat 5688 double precision :: ehm 5689 double precision dimension(18) :: atpl 5690 double precision dimension(18) :: efel 5691 double precision dimension(18) :: emin 5692 double precision dimension(18) :: rmin 5693 double precision dimension(4,6) :: chb_s 5694 double precision dimension(4,6) :: ahb_s 5695 double precision dimension(19) :: e0to_s 5696 double precision dimension(19) :: sgto_s 5697 double precision dimension(19) :: rnto_s 5698 double precision :: eps_s 5699 double precision dimension(2000,3) :: spoint 5119 5700 logical dimension(18) :: do_f 5120 5701 logical dimension(18) :: ac_f … … 5124 5705 character*80 :: varfil 5125 5706 character*80 :: rstfil 5126 integer *4:: ntlml5127 integer *4dimension(10) :: irsml15128 integer *4dimension(10) :: irsml25129 integer *4dimension(10) :: ivrml15130 integer *4dimension(10) :: nvrml5131 integer *4dimension(10) :: imsml15132 integer *4dimension(10) :: nmsml5133 integer *4dimension(10) :: iadml15134 integer *4dimension(10) :: nadml5135 integer *4dimension(3,10) :: ixrfpt5136 integer *4dimension(2600) :: ixatp5137 integer *4:: ireg5138 real*8dimension(100) :: blath5139 real*8dimension(100) :: baath5140 real*8dimension(100) :: toath5141 real*8dimension(100) :: cgath5142 integer *4dimension(100,100) :: iref5143 integer *4:: nci5707 integer :: ntlml 5708 integer dimension(10) :: irsml1 5709 integer dimension(10) :: irsml2 5710 integer dimension(10) :: ivrml1 5711 integer dimension(10) :: nvrml 5712 integer dimension(10) :: imsml1 5713 integer dimension(10) :: nmsml 5714 integer dimension(10) :: iadml1 5715 integer dimension(10) :: nadml 5716 integer dimension(3,10) :: ixrfpt 5717 integer dimension(2600) :: ixatp 5718 integer :: ireg 5719 double precision dimension(100) :: blath 5720 double precision dimension(100) :: baath 5721 double precision dimension(100) :: toath 5722 double precision dimension(100) :: cgath 5723 integer dimension(100,100) :: iref 5724 integer :: nci 5144 5725 logical :: flex 5145 5726 logical :: tesgrd 5146 5727 logical :: sh2 5147 5728 logical :: epsd 5148 integer *4:: ientyp5149 real*8:: rgyh5150 real*8:: rgyp5729 integer :: ientyp 5730 double precision :: rgyh 5731 double precision :: rgyp 5151 5732 double precision :: abgs 5152 5733 double precision :: bbgs 5153 5734 double precision dimension(8) :: dph 5154 5735 integer dimension(100) :: bgsvar 5155 integer *4:: idloa5156 integer *4:: idloz5157 integer *4:: idupa5158 integer *4:: idupz5736 integer :: idloa 5737 integer :: idloz 5738 integer :: idupa 5739 integer :: idupz 5159 5740 integer :: myrank 5160 5741 integer :: no … … 5163 5744 character dimension(100,4) :: nmath 5164 5745 character dimension(100,3) :: nmvrh 5165 integer *4dimension(100) :: ityath5166 integer *4dimension(100) :: iowath5167 integer *4dimension(100) :: iyowath5168 integer *4dimension(100) :: nbdath5169 integer *4dimension(3,100) :: ibdath5170 integer *4dimension(3,100) :: iybdath5171 integer *4dimension(100) :: ityvrh5172 integer *4dimension(100) :: iclvrh5173 integer *4dimension(100) :: iatvrh5746 integer dimension(100) :: ityath 5747 integer dimension(100) :: iowath 5748 integer dimension(100) :: iyowath 5749 integer dimension(100) :: nbdath 5750 integer dimension(3,100) :: ibdath 5751 integer dimension(3,100) :: iybdath 5752 integer dimension(100) :: ityvrh 5753 integer dimension(100) :: iclvrh 5754 integer dimension(100) :: iatvrh 5174 5755 character dimension(100,4) :: seq 5175 real*8dimension(2600) :: rvdw5176 real*8dimension(2600) :: sigma5177 real*8dimension(2600,3) :: gradan5178 integer *4dimension(18,18) :: ihbty5756 double precision dimension(2600) :: rvdw 5757 double precision dimension(2600) :: sigma 5758 double precision dimension(2600,3) :: gradan 5759 integer dimension(18,18) :: ihbty 5179 5760 double precision :: kbias 5180 5761 double precision :: epshb1 … … 5193 5774 integer*4 dimension(100,6) :: ihpat 5194 5775 integer*4 dimension(100) :: nhpat 5195 double precision dimension(3 * 3) :: hpstrg5776 double precision dimension(3 * nhptyp) :: hpstrg 5196 5777 double precision :: exvk 5197 5778 double precision :: exvcut 5198 5779 double precision :: exvcut2 5199 integer*4 dimension( 40+ 41,2600) :: matcon5780 integer*4 dimension(mxconr + 41,2600) :: matcon 5200 5781 double precision dimension(18) :: sigsa 5201 5782 double precision dimension(18,18) :: sig2lcp … … 5212 5793 double precision dimension(18,18) :: asaexv 5213 5794 double precision dimension(18,18) :: bsaexv 5214 integer *4:: npnt5795 integer :: npnt 5215 5796 character dimension(10,80) :: nmml 5216 real*8dimension(18,18) :: cij5217 real*8dimension(18,18) :: aij5218 real*8dimension(18,18) :: a145219 real*8dimension(18,18) :: chb5220 real*8dimension(18,18) :: ahb5221 real*8dimension(19) :: e0to5222 real*8dimension(19) :: sgto5223 real*8dimension(19) :: rnto5224 real*8dimension(19) :: esnto5225 real*8:: conv5226 real*8:: plt5227 real*8:: slp5228 real*8:: cohb5229 integer *4dimension(100) :: iatrs15230 integer *4dimension(100) :: iatrs25231 integer *4dimension(100) :: ixatrs5232 integer *4dimension(100) :: ivrrs15233 integer *4dimension(100) :: nvrrs5234 integer *4:: ntlrt5235 integer *4:: ntlsu5236 integer *4dimension(500) :: i1vrrt5237 integer *4dimension(500) :: i2vrrt5238 integer *4dimension(4800) :: iprtsu5239 integer *4dimension(800) :: i1rtsu5240 integer *4dimension(800) :: nrtsu5241 integer *4dimension(800) :: i1vrsu5242 integer *4dimension(800) :: i2vrsu5243 integer *4dimension(800) :: ipvrsu5244 real*8dimension(3,10) :: rfpt5245 real*8dimension(6,10) :: gbpr5246 real*8dimension(3,10) :: xrfax5247 real*8dimension(3,10) :: yrfax5248 real*8dimension(3,10) :: zrfax5797 double precision dimension(18,18) :: cij 5798 double precision dimension(18,18) :: aij 5799 double precision dimension(18,18) :: a14 5800 double precision dimension(18,18) :: chb 5801 double precision dimension(18,18) :: ahb 5802 double precision dimension(19) :: e0to 5803 double precision dimension(19) :: sgto 5804 double precision dimension(19) :: rnto 5805 double precision dimension(19) :: esnto 5806 double precision :: conv 5807 double precision :: plt 5808 double precision :: slp 5809 double precision :: cohb 5810 integer dimension(100) :: iatrs1 5811 integer dimension(100) :: iatrs2 5812 integer dimension(100) :: ixatrs 5813 integer dimension(100) :: ivrrs1 5814 integer dimension(100) :: nvrrs 5815 integer :: ntlrt 5816 integer :: ntlsu 5817 integer dimension(500) :: i1vrrt 5818 integer dimension(500) :: i2vrrt 5819 integer dimension(4800) :: iprtsu 5820 integer dimension(800) :: i1rtsu 5821 integer dimension(800) :: nrtsu 5822 integer dimension(800) :: i1vrsu 5823 integer dimension(800) :: i2vrsu 5824 integer dimension(800) :: ipvrsu 5825 double precision dimension(3,10) :: rfpt 5826 double precision dimension(6,10) :: gbpr 5827 double precision dimension(3,10) :: xrfax 5828 double precision dimension(3,10) :: yrfax 5829 double precision dimension(3,10) :: zrfax 5249 5830 integer*4 dimension(100) :: in 5250 5831 integer*4 dimension(100) :: ica … … 5254 5835 integer*4 dimension(100) :: ipsi 5255 5836 logical dimension(800) :: fxvr 5256 real*8:: eyel5257 real*8:: eyvw5258 real*8:: eyhb5259 real*8:: eyvr5260 real*8:: eysm5261 real*8:: eysl5262 real*8:: eyrg5263 real*8:: eyslh5264 real*8:: eyslp5265 real*8:: eyab5266 real*8:: eysmi5267 real*8:: eyhbi5268 real*8:: eyeli5269 real*8:: eyvwi5270 real*8dimension(800) :: gdeyvr5271 real*8dimension(800) :: gdeyrg5272 real*8dimension(800) :: gdeysl5273 real*8dimension(60) :: gdeygb5274 real*8:: wtey5275 real*8:: wtrg5276 integer *4dimension(800) :: iatvr5277 integer *4dimension(800) :: ityvr5278 integer *4dimension(800) :: iclvr5279 integer *4dimension(800) :: iorvr5280 integer *4dimension(800) :: imsvr15281 integer *4dimension(800) :: imsvr25282 integer *4dimension(2400) :: latms15283 integer *4dimension(2400) :: latms25284 integer *4dimension(800) :: iadvr15285 integer *4dimension(800) :: iadvr25286 integer *4dimension(800) :: ladvr5287 integer *4dimension(800) :: idvr5837 double precision :: eyel 5838 double precision :: eyvw 5839 double precision :: eyhb 5840 double precision :: eyvr 5841 double precision :: eysm 5842 double precision :: eysl 5843 double precision :: eyrg 5844 double precision :: eyslh 5845 double precision :: eyslp 5846 double precision :: eyab 5847 double precision :: eysmi 5848 double precision :: eyhbi 5849 double precision :: eyeli 5850 double precision :: eyvwi 5851 double precision dimension(800) :: gdeyvr 5852 double precision dimension(800) :: gdeyrg 5853 double precision dimension(800) :: gdeysl 5854 double precision dimension(60) :: gdeygb 5855 double precision :: wtey 5856 double precision :: wtrg 5857 integer dimension(800) :: iatvr 5858 integer dimension(800) :: ityvr 5859 integer dimension(800) :: iclvr 5860 integer dimension(800) :: iorvr 5861 integer dimension(800) :: imsvr1 5862 integer dimension(800) :: imsvr2 5863 integer dimension(2400) :: latms1 5864 integer dimension(2400) :: latms2 5865 integer dimension(800) :: iadvr1 5866 integer dimension(800) :: iadvr2 5867 integer dimension(800) :: ladvr 5868 integer dimension(800) :: idvr 5288 5869 integer :: enysolct 5289 character dimension( 3,800) :: nmvr5290 real*8:: boxsize5870 character dimension(800,3) :: nmvr 5871 double precision :: boxsize 5291 5872 integer :: seed 5292 character* 100:: zimm5293 integer *4:: itysol5873 character*mxrs :: zimm 5874 integer :: itysol 5294 5875 logical :: isolscl 5295 real*8dimension(100) :: rsstrg5876 double precision dimension(100) :: rsstrg 5296 5877 character dimension(35,4) :: rsnmcd 5297 5878 character dimension(35) :: onltcd … … 5299 5880 integer :: upchswitch 5300 5881 double precision :: bgsprob 5301 integer *4dimension(10) :: nvwml5302 integer *4dimension(10) :: ivwml15303 integer *4dimension(10) :: n14ml5304 integer *4dimension(10) :: i14ml15305 integer *4dimension(2600) :: ivwat15306 integer *4dimension(2600) :: ivwat25307 integer *4dimension(2600) :: i14at15308 integer *4dimension(2600) :: i14at25309 integer *4dimension(10400) :: lvwat15310 integer *4dimension(10400) :: lvwat25311 integer *4dimension(10400) :: l14at5312 integer *4dimension(10400) :: ixatvw5313 integer *4dimension(10400) :: ixat145314 real*8dimension(800) :: olvlvr5315 real*8dimension(800) :: vlvr5316 real*8dimension(800) :: axvr5317 real*8:: beta5318 real*8dimension(18,18) :: c_f5319 real*8dimension(18,18) :: a_f5320 real*8dimension(4,6) :: chb_f5321 real*8dimension(4,6) :: ahb_f5322 real*8dimension(19) :: e0to_f5323 real*8dimension(19) :: sgto_f5324 real*8dimension(19) :: rnto_f5325 real*8:: plt_f5326 real*8:: slp_f5327 real*8:: cohb_f5882 integer dimension(10) :: nvwml 5883 integer dimension(10) :: ivwml1 5884 integer dimension(10) :: n14ml 5885 integer dimension(10) :: i14ml1 5886 integer dimension(2600) :: ivwat1 5887 integer dimension(2600) :: ivwat2 5888 integer dimension(2600) :: i14at1 5889 integer dimension(2600) :: i14at2 5890 integer dimension(10400) :: lvwat1 5891 integer dimension(10400) :: lvwat2 5892 integer dimension(10400) :: l14at 5893 integer dimension(10400) :: ixatvw 5894 integer dimension(10400) :: ixat14 5895 double precision dimension(800) :: olvlvr 5896 double precision dimension(800) :: vlvr 5897 double precision dimension(800) :: axvr 5898 double precision :: beta 5899 double precision dimension(18,18) :: c_f 5900 double precision dimension(18,18) :: a_f 5901 double precision dimension(4,6) :: chb_f 5902 double precision dimension(4,6) :: ahb_f 5903 double precision dimension(19) :: e0to_f 5904 double precision dimension(19) :: sgto_f 5905 double precision dimension(19) :: rnto_f 5906 double precision :: plt_f 5907 double precision :: slp_f 5908 double precision :: cohb_f 5328 5909 common /v_sol/ vdvol,asa,asap,asah 5329 5910 common /bgs_i/ bgsnvar,iph … … 5399 5980 real*8 intent(in) :: binwidth 5400 5981 logical intent(in) :: l_iter 5401 real*8:: vdvol5402 real*8:: asa5403 real*8:: asap5404 real*8:: asah5405 real*8dimension(2600) :: cgat5406 real*8dimension(2600) :: xbaat5407 real*8dimension(2600) :: ybaat5408 real*8dimension(2600) :: zbaat5409 real*8dimension(2600) :: baat5410 real*8dimension(2600) :: snbaat5411 real*8dimension(2600) :: csbaat5412 real*8dimension(2600) :: xtoat5413 real*8dimension(2600) :: ytoat5414 real*8dimension(2600) :: ztoat5415 real*8dimension(2600) :: toat5416 real*8dimension(2600) :: sntoat5417 real*8dimension(2600) :: cstoat5418 real*8dimension(2600) :: blat5419 real*8dimension(2602) :: xat5420 real*8dimension(2602) :: yat5421 real*8dimension(2602) :: zat5422 integer *4dimension(100,100) :: ijcont5423 integer *4dimension(100) :: ind_alf5982 double precision :: vdvol 5983 double precision :: asa 5984 double precision :: asap 5985 double precision :: asah 5986 integer dimension(2600) :: cgat 5987 double precision dimension(2600) :: xbaat 5988 double precision dimension(2600) :: ybaat 5989 double precision dimension(2600) :: zbaat 5990 double precision dimension(2600) :: baat 5991 double precision dimension(2600) :: snbaat 5992 double precision dimension(2600) :: csbaat 5993 double precision dimension(2600) :: xtoat 5994 double precision dimension(2600) :: ytoat 5995 double precision dimension(2600) :: ztoat 5996 double precision dimension(2600) :: toat 5997 double precision dimension(2600) :: sntoat 5998 double precision dimension(2600) :: cstoat 5999 double precision dimension(2600) :: blat 6000 double precision dimension(2602) :: xat 6001 double precision dimension(2602) :: yat 6002 double precision dimension(2602) :: zat 6003 integer dimension(100,100) :: ijcont 6004 integer dimension(100) :: ind_alf 5424 6005 logical dimension(18) :: do_s 5425 6006 logical dimension(18) :: ac_s 5426 6007 character dimension(500,4) :: nmrt 5427 6008 character dimension(1000,3) :: nmvrrt 5428 integer *4:: nvr5429 real*8dimension(9,18) :: coef_sl5430 real*8dimension(9,18) :: rad_vdw5431 real*8dimension(100) :: surfres5432 integer *4:: ntyhb5433 integer *4dimension(100) :: ixtyhb5434 integer *4dimension(100) :: nutyhb5435 integer *4dimension(10,10) :: mmhb5436 character dimension( 4,2600) :: nmat5437 integer *4:: lunlib5438 integer *4:: lunseq5439 integer *4:: lunchg5440 integer *4:: lunvar5441 integer *4:: lunrst6009 integer :: nvr 6010 double precision dimension(9,18) :: coef_sl 6011 double precision dimension(9,18) :: rad_vdw 6012 double precision dimension(100) :: surfres 6013 integer :: ntyhb 6014 integer dimension(100) :: ixtyhb 6015 integer dimension(100) :: nutyhb 6016 integer dimension(10,10) :: mmhb 6017 character dimension(2600,4) :: nmat 6018 integer :: lunlib 6019 integer :: lunseq 6020 integer :: lunchg 6021 integer :: lunvar 6022 integer :: lunrst 5442 6023 logical dimension(800) :: isrfvr 5443 real*8dimension(500) :: pbrt5444 real*8dimension(1000) :: vuvrrt5445 real*8dimension(1000) :: dvvrrt5446 integer *4dimension(2600) :: ityat5447 integer *4dimension(2600) :: iowat5448 integer *4dimension(2600) :: iyowat5449 integer *4dimension(2600) :: nbdat5450 integer *4dimension(3,2600) :: ibdat5451 integer *4dimension(3,2600) :: iybdat5452 integer *4dimension(2600) :: ixmsat5453 real*8:: ehm5454 real*8dimension(18) :: atpl5455 real*8dimension(18) :: efel5456 real*8dimension(18) :: emin5457 real*8dimension(18) :: rmin5458 real*8dimension(4,6) :: chb_s5459 real*8dimension(4,6) :: ahb_s5460 real*8dimension(19) :: e0to_s5461 real*8dimension(19) :: sgto_s5462 real*8dimension(19) :: rnto_s5463 real*8:: eps_s5464 real*8dimension(2000,3) :: spoint6024 double precision dimension(500) :: pbrt 6025 double precision dimension(1000) :: vuvrrt 6026 double precision dimension(1000) :: dvvrrt 6027 integer dimension(2600) :: ityat 6028 integer dimension(2600) :: iowat 6029 integer dimension(2600) :: iyowat 6030 integer dimension(2600) :: nbdat 6031 integer dimension(3,2600) :: ibdat 6032 integer dimension(3,2600) :: iybdat 6033 integer dimension(2600) :: ixmsat 6034 double precision :: ehm 6035 double precision dimension(18) :: atpl 6036 double precision dimension(18) :: efel 6037 double precision dimension(18) :: emin 6038 double precision dimension(18) :: rmin 6039 double precision dimension(4,6) :: chb_s 6040 double precision dimension(4,6) :: ahb_s 6041 double precision dimension(19) :: e0to_s 6042 double precision dimension(19) :: sgto_s 6043 double precision dimension(19) :: rnto_s 6044 double precision :: eps_s 6045 double precision dimension(2000,3) :: spoint 5465 6046 logical dimension(18) :: do_f 5466 6047 logical dimension(18) :: ac_f … … 5470 6051 character*80 :: varfil 5471 6052 character*80 :: rstfil 5472 integer *4:: ntlml5473 integer *4dimension(10) :: irsml15474 integer *4dimension(10) :: irsml25475 integer *4dimension(10) :: ivrml15476 integer *4dimension(10) :: nvrml5477 integer *4dimension(10) :: imsml15478 integer *4dimension(10) :: nmsml5479 integer *4dimension(10) :: iadml15480 integer *4dimension(10) :: nadml5481 integer *4dimension(3,10) :: ixrfpt5482 integer *4dimension(2600) :: ixatp5483 integer *4:: ireg5484 real*8dimension(100) :: blath5485 real*8dimension(100) :: baath5486 real*8dimension(100) :: toath5487 real*8dimension(100) :: cgath5488 integer *4dimension(100,100) :: iref5489 integer *4:: nci6053 integer :: ntlml 6054 integer dimension(10) :: irsml1 6055 integer dimension(10) :: irsml2 6056 integer dimension(10) :: ivrml1 6057 integer dimension(10) :: nvrml 6058 integer dimension(10) :: imsml1 6059 integer dimension(10) :: nmsml 6060 integer dimension(10) :: iadml1 6061 integer dimension(10) :: nadml 6062 integer dimension(3,10) :: ixrfpt 6063 integer dimension(2600) :: ixatp 6064 integer :: ireg 6065 double precision dimension(100) :: blath 6066 double precision dimension(100) :: baath 6067 double precision dimension(100) :: toath 6068 double precision dimension(100) :: cgath 6069 integer dimension(100,100) :: iref 6070 integer :: nci 5490 6071 logical :: flex 5491 6072 logical :: tesgrd 5492 6073 logical :: sh2 5493 6074 logical :: epsd 5494 integer *4:: ientyp5495 real*8:: rgyh5496 real*8:: rgyp5497 integer *4:: idloa5498 integer *4:: idloz5499 integer *4:: idupa5500 integer *4:: idupz6075 integer :: ientyp 6076 double precision :: rgyh 6077 double precision :: rgyp 6078 integer :: idloa 6079 integer :: idloz 6080 integer :: idupa 6081 integer :: idupz 5501 6082 integer :: myrank 5502 6083 integer :: no … … 5505 6086 character dimension(100,4) :: nmath 5506 6087 character dimension(100,3) :: nmvrh 5507 integer *4dimension(100) :: ityath5508 integer *4dimension(100) :: iowath5509 integer *4dimension(100) :: iyowath5510 integer *4dimension(100) :: nbdath5511 integer *4dimension(3,100) :: ibdath5512 integer *4dimension(3,100) :: iybdath5513 integer *4dimension(100) :: ityvrh5514 integer *4dimension(100) :: iclvrh5515 integer *4dimension(100) :: iatvrh6088 integer dimension(100) :: ityath 6089 integer dimension(100) :: iowath 6090 integer dimension(100) :: iyowath 6091 integer dimension(100) :: nbdath 6092 integer dimension(3,100) :: ibdath 6093 integer dimension(3,100) :: iybdath 6094 integer dimension(100) :: ityvrh 6095 integer dimension(100) :: iclvrh 6096 integer dimension(100) :: iatvrh 5516 6097 character dimension(100,4) :: seq 5517 real*8dimension(2600) :: rvdw5518 real*8dimension(2600) :: sigma5519 real*8dimension(2600,3) :: gradan5520 integer *4dimension(18,18) :: ihbty5521 integer *4:: npnt6098 double precision dimension(2600) :: rvdw 6099 double precision dimension(2600) :: sigma 6100 double precision dimension(2600,3) :: gradan 6101 integer dimension(18,18) :: ihbty 6102 integer :: npnt 5522 6103 character dimension(10,80) :: nmml 5523 real*8dimension(18,18) :: cij5524 real*8dimension(18,18) :: aij5525 real*8dimension(18,18) :: a145526 real*8dimension(18,18) :: chb5527 real*8dimension(18,18) :: ahb5528 real*8dimension(19) :: e0to5529 real*8dimension(19) :: sgto5530 real*8dimension(19) :: rnto5531 real*8dimension(19) :: esnto5532 real*8:: conv5533 real*8:: plt5534 real*8:: slp5535 real*8:: cohb5536 integer *4dimension(100) :: iatrs15537 integer *4dimension(100) :: iatrs25538 integer *4dimension(100) :: ixatrs5539 integer *4dimension(100) :: ivrrs15540 integer *4dimension(100) :: nvrrs5541 integer *4:: ntlrt5542 integer *4:: ntlsu5543 integer *4dimension(500) :: i1vrrt5544 integer *4dimension(500) :: i2vrrt5545 integer *4dimension(4800) :: iprtsu5546 integer *4dimension(800) :: i1rtsu5547 integer *4dimension(800) :: nrtsu5548 integer *4dimension(800) :: i1vrsu5549 integer *4dimension(800) :: i2vrsu5550 integer *4dimension(800) :: ipvrsu5551 real*8dimension(3,10) :: rfpt5552 real*8dimension(6,10) :: gbpr5553 real*8dimension(3,10) :: xrfax5554 real*8dimension(3,10) :: yrfax5555 real*8dimension(3,10) :: zrfax6104 double precision dimension(18,18) :: cij 6105 double precision dimension(18,18) :: aij 6106 double precision dimension(18,18) :: a14 6107 double precision dimension(18,18) :: chb 6108 double precision dimension(18,18) :: ahb 6109 double precision dimension(19) :: e0to 6110 double precision dimension(19) :: sgto 6111 double precision dimension(19) :: rnto 6112 double precision dimension(19) :: esnto 6113 double precision :: conv 6114 double precision :: plt 6115 double precision :: slp 6116 double precision :: cohb 6117 integer dimension(100) :: iatrs1 6118 integer dimension(100) :: iatrs2 6119 integer dimension(100) :: ixatrs 6120 integer dimension(100) :: ivrrs1 6121 integer dimension(100) :: nvrrs 6122 integer :: ntlrt 6123 integer :: ntlsu 6124 integer dimension(500) :: i1vrrt 6125 integer dimension(500) :: i2vrrt 6126 integer dimension(4800) :: iprtsu 6127 integer dimension(800) :: i1rtsu 6128 integer dimension(800) :: nrtsu 6129 integer dimension(800) :: i1vrsu 6130 integer dimension(800) :: i2vrsu 6131 integer dimension(800) :: ipvrsu 6132 double precision dimension(3,10) :: rfpt 6133 double precision dimension(6,10) :: gbpr 6134 double precision dimension(3,10) :: xrfax 6135 double precision dimension(3,10) :: yrfax 6136 double precision dimension(3,10) :: zrfax 5556 6137 logical dimension(800) :: fxvr 5557 real*8:: eyel5558 real*8:: eyvw5559 real*8:: eyhb5560 real*8:: eyvr5561 real*8:: eysm5562 real*8:: eysl5563 real*8:: eyrg5564 real*8:: eyslh5565 real*8:: eyslp5566 real*8:: eyab5567 real*8:: eysmi5568 real*8:: eyhbi5569 real*8:: eyeli5570 real*8:: eyvwi5571 real*8dimension(800) :: gdeyvr5572 real*8dimension(800) :: gdeyrg5573 real*8dimension(800) :: gdeysl5574 real*8dimension(60) :: gdeygb5575 real*8:: wtey5576 real*8:: wtrg5577 integer *4dimension(800) :: iatvr5578 integer *4dimension(800) :: ityvr5579 integer *4dimension(800) :: iclvr5580 integer *4dimension(800) :: iorvr5581 integer *4dimension(800) :: imsvr15582 integer *4dimension(800) :: imsvr25583 integer *4dimension(2400) :: latms15584 integer *4dimension(2400) :: latms25585 integer *4dimension(800) :: iadvr15586 integer *4dimension(800) :: iadvr25587 integer *4dimension(800) :: ladvr5588 integer *4dimension(800) :: idvr6138 double precision :: eyel 6139 double precision :: eyvw 6140 double precision :: eyhb 6141 double precision :: eyvr 6142 double precision :: eysm 6143 double precision :: eysl 6144 double precision :: eyrg 6145 double precision :: eyslh 6146 double precision :: eyslp 6147 double precision :: eyab 6148 double precision :: eysmi 6149 double precision :: eyhbi 6150 double precision :: eyeli 6151 double precision :: eyvwi 6152 double precision dimension(800) :: gdeyvr 6153 double precision dimension(800) :: gdeyrg 6154 double precision dimension(800) :: gdeysl 6155 double precision dimension(60) :: gdeygb 6156 double precision :: wtey 6157 double precision :: wtrg 6158 integer dimension(800) :: iatvr 6159 integer dimension(800) :: ityvr 6160 integer dimension(800) :: iclvr 6161 integer dimension(800) :: iorvr 6162 integer dimension(800) :: imsvr1 6163 integer dimension(800) :: imsvr2 6164 integer dimension(2400) :: latms1 6165 integer dimension(2400) :: latms2 6166 integer dimension(800) :: iadvr1 6167 integer dimension(800) :: iadvr2 6168 integer dimension(800) :: ladvr 6169 integer dimension(800) :: idvr 5589 6170 integer :: enysolct 5590 character dimension( 3,800) :: nmvr5591 real*8:: boxsize6171 character dimension(800,3) :: nmvr 6172 double precision :: boxsize 5592 6173 integer :: seed 5593 character* 100:: zimm5594 integer *4:: itysol6174 character*mxrs :: zimm 6175 integer :: itysol 5595 6176 logical :: isolscl 5596 real*8dimension(100) :: rsstrg6177 double precision dimension(100) :: rsstrg 5597 6178 character dimension(35,4) :: rsnmcd 5598 6179 character dimension(35) :: onltcd … … 5600 6181 integer :: upchswitch 5601 6182 double precision :: bgsprob 5602 integer *4dimension(10) :: nvwml5603 integer *4dimension(10) :: ivwml15604 integer *4dimension(10) :: n14ml5605 integer *4dimension(10) :: i14ml15606 integer *4dimension(2600) :: ivwat15607 integer *4dimension(2600) :: ivwat25608 integer *4dimension(2600) :: i14at15609 integer *4dimension(2600) :: i14at25610 integer *4dimension(10400) :: lvwat15611 integer *4dimension(10400) :: lvwat25612 integer *4dimension(10400) :: l14at5613 integer *4dimension(10400) :: ixatvw5614 integer *4dimension(10400) :: ixat145615 real*8dimension(800) :: olvlvr5616 real*8dimension(800) :: vlvr5617 real*8dimension(800) :: axvr5618 real*8:: beta5619 real*8dimension(18,18) :: c_f5620 real*8dimension(18,18) :: a_f5621 real*8dimension(4,6) :: chb_f5622 real*8dimension(4,6) :: ahb_f5623 real*8dimension(19) :: e0to_f5624 real*8dimension(19) :: sgto_f5625 real*8dimension(19) :: rnto_f5626 real*8:: plt_f5627 real*8:: slp_f5628 real*8:: cohb_f6183 integer dimension(10) :: nvwml 6184 integer dimension(10) :: ivwml1 6185 integer dimension(10) :: n14ml 6186 integer dimension(10) :: i14ml1 6187 integer dimension(2600) :: ivwat1 6188 integer dimension(2600) :: ivwat2 6189 integer dimension(2600) :: i14at1 6190 integer dimension(2600) :: i14at2 6191 integer dimension(10400) :: lvwat1 6192 integer dimension(10400) :: lvwat2 6193 integer dimension(10400) :: l14at 6194 integer dimension(10400) :: ixatvw 6195 integer dimension(10400) :: ixat14 6196 double precision dimension(800) :: olvlvr 6197 double precision dimension(800) :: vlvr 6198 double precision dimension(800) :: axvr 6199 double precision :: beta 6200 double precision dimension(18,18) :: c_f 6201 double precision dimension(18,18) :: a_f 6202 double precision dimension(4,6) :: chb_f 6203 double precision dimension(4,6) :: ahb_f 6204 double precision dimension(19) :: e0to_f 6205 double precision dimension(19) :: sgto_f 6206 double precision dimension(19) :: rnto_f 6207 double precision :: plt_f 6208 double precision :: slp_f 6209 double precision :: cohb_f 5629 6210 common /v_sol/ vdvol,asa,asap,asah 5630 6211 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 5690 6271 real*8 intent(in) :: binwidth 5691 6272 logical intent(in) :: restart 5692 real*8:: vdvol5693 real*8:: asa5694 real*8:: asap5695 real*8:: asah5696 real*8dimension(2600) :: cgat5697 real*8dimension(2600) :: xbaat5698 real*8dimension(2600) :: ybaat5699 real*8dimension(2600) :: zbaat5700 real*8dimension(2600) :: baat5701 real*8dimension(2600) :: snbaat5702 real*8dimension(2600) :: csbaat5703 real*8dimension(2600) :: xtoat5704 real*8dimension(2600) :: ytoat5705 real*8dimension(2600) :: ztoat5706 real*8dimension(2600) :: toat5707 real*8dimension(2600) :: sntoat5708 real*8dimension(2600) :: cstoat5709 real*8dimension(2600) :: blat5710 real*8dimension(2602) :: xat5711 real*8dimension(2602) :: yat5712 real*8dimension(2602) :: zat5713 integer *4dimension(100,100) :: ijcont5714 integer *4dimension(100) :: ind_alf6273 double precision :: vdvol 6274 double precision :: asa 6275 double precision :: asap 6276 double precision :: asah 6277 integer dimension(2600) :: cgat 6278 double precision dimension(2600) :: xbaat 6279 double precision dimension(2600) :: ybaat 6280 double precision dimension(2600) :: zbaat 6281 double precision dimension(2600) :: baat 6282 double precision dimension(2600) :: snbaat 6283 double precision dimension(2600) :: csbaat 6284 double precision dimension(2600) :: xtoat 6285 double precision dimension(2600) :: ytoat 6286 double precision dimension(2600) :: ztoat 6287 double precision dimension(2600) :: toat 6288 double precision dimension(2600) :: sntoat 6289 double precision dimension(2600) :: cstoat 6290 double precision dimension(2600) :: blat 6291 double precision dimension(2602) :: xat 6292 double precision dimension(2602) :: yat 6293 double precision dimension(2602) :: zat 6294 integer dimension(100,100) :: ijcont 6295 integer dimension(100) :: ind_alf 5715 6296 logical dimension(18) :: do_s 5716 6297 logical dimension(18) :: ac_s 5717 6298 character dimension(500,4) :: nmrt 5718 6299 character dimension(1000,3) :: nmvrrt 5719 integer *4:: nvr5720 real*8dimension(9,18) :: coef_sl5721 real*8dimension(9,18) :: rad_vdw5722 real*8dimension(100) :: surfres5723 integer *4:: ntyhb5724 integer *4dimension(100) :: ixtyhb5725 integer *4dimension(100) :: nutyhb5726 integer *4dimension(10,10) :: mmhb5727 character dimension( 4,2600) :: nmat5728 integer *4:: lunlib5729 integer *4:: lunseq5730 integer *4:: lunchg5731 integer *4:: lunvar5732 integer *4:: lunrst6300 integer :: nvr 6301 double precision dimension(9,18) :: coef_sl 6302 double precision dimension(9,18) :: rad_vdw 6303 double precision dimension(100) :: surfres 6304 integer :: ntyhb 6305 integer dimension(100) :: ixtyhb 6306 integer dimension(100) :: nutyhb 6307 integer dimension(10,10) :: mmhb 6308 character dimension(2600,4) :: nmat 6309 integer :: lunlib 6310 integer :: lunseq 6311 integer :: lunchg 6312 integer :: lunvar 6313 integer :: lunrst 5733 6314 logical dimension(800) :: isrfvr 5734 real*8dimension(500) :: pbrt5735 real*8dimension(1000) :: vuvrrt5736 real*8dimension(1000) :: dvvrrt5737 integer *4dimension(2600) :: ityat5738 integer *4dimension(2600) :: iowat5739 integer *4dimension(2600) :: iyowat5740 integer *4dimension(2600) :: nbdat5741 integer *4dimension(3,2600) :: ibdat5742 integer *4dimension(3,2600) :: iybdat5743 integer *4dimension(2600) :: ixmsat5744 real*8:: ehm5745 real*8dimension(18) :: atpl5746 real*8dimension(18) :: efel5747 real*8dimension(18) :: emin5748 real*8dimension(18) :: rmin5749 real*8dimension(4,6) :: chb_s5750 real*8dimension(4,6) :: ahb_s5751 real*8dimension(19) :: e0to_s5752 real*8dimension(19) :: sgto_s5753 real*8dimension(19) :: rnto_s5754 real*8:: eps_s5755 real*8dimension(2000,3) :: spoint6315 double precision dimension(500) :: pbrt 6316 double precision dimension(1000) :: vuvrrt 6317 double precision dimension(1000) :: dvvrrt 6318 integer dimension(2600) :: ityat 6319 integer dimension(2600) :: iowat 6320 integer dimension(2600) :: iyowat 6321 integer dimension(2600) :: nbdat 6322 integer dimension(3,2600) :: ibdat 6323 integer dimension(3,2600) :: iybdat 6324 integer dimension(2600) :: ixmsat 6325 double precision :: ehm 6326 double precision dimension(18) :: atpl 6327 double precision dimension(18) :: efel 6328 double precision dimension(18) :: emin 6329 double precision dimension(18) :: rmin 6330 double precision dimension(4,6) :: chb_s 6331 double precision dimension(4,6) :: ahb_s 6332 double precision dimension(19) :: e0to_s 6333 double precision dimension(19) :: sgto_s 6334 double precision dimension(19) :: rnto_s 6335 double precision :: eps_s 6336 double precision dimension(2000,3) :: spoint 5756 6337 logical dimension(18) :: do_f 5757 6338 logical dimension(18) :: ac_f … … 5761 6342 character*80 :: varfil 5762 6343 character*80 :: rstfil 5763 integer *4:: ntlml5764 integer *4dimension(10) :: irsml15765 integer *4dimension(10) :: irsml25766 integer *4dimension(10) :: ivrml15767 integer *4dimension(10) :: nvrml5768 integer *4dimension(10) :: imsml15769 integer *4dimension(10) :: nmsml5770 integer *4dimension(10) :: iadml15771 integer *4dimension(10) :: nadml5772 integer *4dimension(3,10) :: ixrfpt5773 integer *4dimension(2600) :: ixatp5774 integer *4:: ireg5775 real*8dimension(100) :: blath5776 real*8dimension(100) :: baath5777 real*8dimension(100) :: toath5778 real*8dimension(100) :: cgath5779 integer *4dimension(100,100) :: iref5780 integer *4:: nci6344 integer :: ntlml 6345 integer dimension(10) :: irsml1 6346 integer dimension(10) :: irsml2 6347 integer dimension(10) :: ivrml1 6348 integer dimension(10) :: nvrml 6349 integer dimension(10) :: imsml1 6350 integer dimension(10) :: nmsml 6351 integer dimension(10) :: iadml1 6352 integer dimension(10) :: nadml 6353 integer dimension(3,10) :: ixrfpt 6354 integer dimension(2600) :: ixatp 6355 integer :: ireg 6356 double precision dimension(100) :: blath 6357 double precision dimension(100) :: baath 6358 double precision dimension(100) :: toath 6359 double precision dimension(100) :: cgath 6360 integer dimension(100,100) :: iref 6361 integer :: nci 5781 6362 logical :: flex 5782 6363 logical :: tesgrd 5783 6364 logical :: sh2 5784 6365 logical :: epsd 5785 integer *4:: ientyp5786 real*8:: rgyh5787 real*8:: rgyp5788 integer *4:: idloa5789 integer *4:: idloz5790 integer *4:: idupa5791 integer *4:: idupz6366 integer :: ientyp 6367 double precision :: rgyh 6368 double precision :: rgyp 6369 integer :: idloa 6370 integer :: idloz 6371 integer :: idupa 6372 integer :: idupz 5792 6373 integer :: myrank 5793 6374 integer :: no … … 5796 6377 character dimension(100,4) :: nmath 5797 6378 character dimension(100,3) :: nmvrh 5798 integer *4dimension(100) :: ityath5799 integer *4dimension(100) :: iowath5800 integer *4dimension(100) :: iyowath5801 integer *4dimension(100) :: nbdath5802 integer *4dimension(3,100) :: ibdath5803 integer *4dimension(3,100) :: iybdath5804 integer *4dimension(100) :: ityvrh5805 integer *4dimension(100) :: iclvrh5806 integer *4dimension(100) :: iatvrh6379 integer dimension(100) :: ityath 6380 integer dimension(100) :: iowath 6381 integer dimension(100) :: iyowath 6382 integer dimension(100) :: nbdath 6383 integer dimension(3,100) :: ibdath 6384 integer dimension(3,100) :: iybdath 6385 integer dimension(100) :: ityvrh 6386 integer dimension(100) :: iclvrh 6387 integer dimension(100) :: iatvrh 5807 6388 character dimension(100,4) :: seq 5808 real*8dimension(2600) :: rvdw5809 real*8dimension(2600) :: sigma5810 real*8dimension(2600,3) :: gradan5811 integer *4dimension(18,18) :: ihbty5812 integer *4:: npnt6389 double precision dimension(2600) :: rvdw 6390 double precision dimension(2600) :: sigma 6391 double precision dimension(2600,3) :: gradan 6392 integer dimension(18,18) :: ihbty 6393 integer :: npnt 5813 6394 character dimension(10,80) :: nmml 5814 real*8dimension(18,18) :: cij5815 real*8dimension(18,18) :: aij5816 real*8dimension(18,18) :: a145817 real*8dimension(18,18) :: chb5818 real*8dimension(18,18) :: ahb5819 real*8dimension(19) :: e0to5820 real*8dimension(19) :: sgto5821 real*8dimension(19) :: rnto5822 real*8dimension(19) :: esnto5823 real*8:: conv5824 real*8:: plt5825 real*8:: slp5826 real*8:: cohb5827 integer *4dimension(100) :: iatrs15828 integer *4dimension(100) :: iatrs25829 integer *4dimension(100) :: ixatrs5830 integer *4dimension(100) :: ivrrs15831 integer *4dimension(100) :: nvrrs5832 integer *4:: ntlrt5833 integer *4:: ntlsu5834 integer *4dimension(500) :: i1vrrt5835 integer *4dimension(500) :: i2vrrt5836 integer *4dimension(4800) :: iprtsu5837 integer *4dimension(800) :: i1rtsu5838 integer *4dimension(800) :: nrtsu5839 integer *4dimension(800) :: i1vrsu5840 integer *4dimension(800) :: i2vrsu5841 integer *4dimension(800) :: ipvrsu5842 real*8dimension(3,10) :: rfpt5843 real*8dimension(6,10) :: gbpr5844 real*8dimension(3,10) :: xrfax5845 real*8dimension(3,10) :: yrfax5846 real*8dimension(3,10) :: zrfax6395 double precision dimension(18,18) :: cij 6396 double precision dimension(18,18) :: aij 6397 double precision dimension(18,18) :: a14 6398 double precision dimension(18,18) :: chb 6399 double precision dimension(18,18) :: ahb 6400 double precision dimension(19) :: e0to 6401 double precision dimension(19) :: sgto 6402 double precision dimension(19) :: rnto 6403 double precision dimension(19) :: esnto 6404 double precision :: conv 6405 double precision :: plt 6406 double precision :: slp 6407 double precision :: cohb 6408 integer dimension(100) :: iatrs1 6409 integer dimension(100) :: iatrs2 6410 integer dimension(100) :: ixatrs 6411 integer dimension(100) :: ivrrs1 6412 integer dimension(100) :: nvrrs 6413 integer :: ntlrt 6414 integer :: ntlsu 6415 integer dimension(500) :: i1vrrt 6416 integer dimension(500) :: i2vrrt 6417 integer dimension(4800) :: iprtsu 6418 integer dimension(800) :: i1rtsu 6419 integer dimension(800) :: nrtsu 6420 integer dimension(800) :: i1vrsu 6421 integer dimension(800) :: i2vrsu 6422 integer dimension(800) :: ipvrsu 6423 double precision dimension(3,10) :: rfpt 6424 double precision dimension(6,10) :: gbpr 6425 double precision dimension(3,10) :: xrfax 6426 double precision dimension(3,10) :: yrfax 6427 double precision dimension(3,10) :: zrfax 5847 6428 logical dimension(800) :: fxvr 5848 real*8:: eyel5849 real*8:: eyvw5850 real*8:: eyhb5851 real*8:: eyvr5852 real*8:: eysm5853 real*8:: eysl5854 real*8:: eyrg5855 real*8:: eyslh5856 real*8:: eyslp5857 real*8:: eyab5858 real*8:: eysmi5859 real*8:: eyhbi5860 real*8:: eyeli5861 real*8:: eyvwi5862 real*8dimension(800) :: gdeyvr5863 real*8dimension(800) :: gdeyrg5864 real*8dimension(800) :: gdeysl5865 real*8dimension(60) :: gdeygb5866 real*8:: wtey5867 real*8:: wtrg5868 integer *4dimension(800) :: iatvr5869 integer *4dimension(800) :: ityvr5870 integer *4dimension(800) :: iclvr5871 integer *4dimension(800) :: iorvr5872 integer *4dimension(800) :: imsvr15873 integer *4dimension(800) :: imsvr25874 integer *4dimension(2400) :: latms15875 integer *4dimension(2400) :: latms25876 integer *4dimension(800) :: iadvr15877 integer *4dimension(800) :: iadvr25878 integer *4dimension(800) :: ladvr5879 integer *4dimension(800) :: idvr6429 double precision :: eyel 6430 double precision :: eyvw 6431 double precision :: eyhb 6432 double precision :: eyvr 6433 double precision :: eysm 6434 double precision :: eysl 6435 double precision :: eyrg 6436 double precision :: eyslh 6437 double precision :: eyslp 6438 double precision :: eyab 6439 double precision :: eysmi 6440 double precision :: eyhbi 6441 double precision :: eyeli 6442 double precision :: eyvwi 6443 double precision dimension(800) :: gdeyvr 6444 double precision dimension(800) :: gdeyrg 6445 double precision dimension(800) :: gdeysl 6446 double precision dimension(60) :: gdeygb 6447 double precision :: wtey 6448 double precision :: wtrg 6449 integer dimension(800) :: iatvr 6450 integer dimension(800) :: ityvr 6451 integer dimension(800) :: iclvr 6452 integer dimension(800) :: iorvr 6453 integer dimension(800) :: imsvr1 6454 integer dimension(800) :: imsvr2 6455 integer dimension(2400) :: latms1 6456 integer dimension(2400) :: latms2 6457 integer dimension(800) :: iadvr1 6458 integer dimension(800) :: iadvr2 6459 integer dimension(800) :: ladvr 6460 integer dimension(800) :: idvr 5880 6461 integer :: enysolct 5881 character dimension( 3,800) :: nmvr5882 real*8:: boxsize6462 character dimension(800,3) :: nmvr 6463 double precision :: boxsize 5883 6464 integer :: seed 5884 character* 100:: zimm5885 integer *4:: itysol6465 character*mxrs :: zimm 6466 integer :: itysol 5886 6467 logical :: isolscl 5887 real*8dimension(100) :: rsstrg6468 double precision dimension(100) :: rsstrg 5888 6469 character dimension(35,4) :: rsnmcd 5889 6470 character dimension(35) :: onltcd … … 5891 6472 integer :: upchswitch 5892 6473 double precision :: bgsprob 5893 integer *4dimension(10) :: nvwml5894 integer *4dimension(10) :: ivwml15895 integer *4dimension(10) :: n14ml5896 integer *4dimension(10) :: i14ml15897 integer *4dimension(2600) :: ivwat15898 integer *4dimension(2600) :: ivwat25899 integer *4dimension(2600) :: i14at15900 integer *4dimension(2600) :: i14at25901 integer *4dimension(10400) :: lvwat15902 integer *4dimension(10400) :: lvwat25903 integer *4dimension(10400) :: l14at5904 integer *4dimension(10400) :: ixatvw5905 integer *4dimension(10400) :: ixat145906 real*8dimension(800) :: olvlvr5907 real*8dimension(800) :: vlvr5908 real*8dimension(800) :: axvr5909 real*8:: beta5910 real*8dimension(18,18) :: c_f5911 real*8dimension(18,18) :: a_f5912 real*8dimension(4,6) :: chb_f5913 real*8dimension(4,6) :: ahb_f5914 real*8dimension(19) :: e0to_f5915 real*8dimension(19) :: sgto_f5916 real*8dimension(19) :: rnto_f5917 real*8:: plt_f5918 real*8:: slp_f5919 real*8:: cohb_f6474 integer dimension(10) :: nvwml 6475 integer dimension(10) :: ivwml1 6476 integer dimension(10) :: n14ml 6477 integer dimension(10) :: i14ml1 6478 integer dimension(2600) :: ivwat1 6479 integer dimension(2600) :: ivwat2 6480 integer dimension(2600) :: i14at1 6481 integer dimension(2600) :: i14at2 6482 integer dimension(10400) :: lvwat1 6483 integer dimension(10400) :: lvwat2 6484 integer dimension(10400) :: l14at 6485 integer dimension(10400) :: ixatvw 6486 integer dimension(10400) :: ixat14 6487 double precision dimension(800) :: olvlvr 6488 double precision dimension(800) :: vlvr 6489 double precision dimension(800) :: axvr 6490 double precision :: beta 6491 double precision dimension(18,18) :: c_f 6492 double precision dimension(18,18) :: a_f 6493 double precision dimension(4,6) :: chb_f 6494 double precision dimension(4,6) :: ahb_f 6495 double precision dimension(19) :: e0to_f 6496 double precision dimension(19) :: sgto_f 6497 double precision dimension(19) :: rnto_f 6498 double precision :: plt_f 6499 double precision :: slp_f 6500 double precision :: cohb_f 5920 6501 common /v_sol/ vdvol,asa,asap,asah 5921 6502 common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat … … 5976 6557 end python module smmp 5977 6558 5978 ! This file was auto-generated with f2py (version:2_ 3816).6559 ! This file was auto-generated with f2py (version:2_5585). 5979 6560 ! See http://cens.ioc.ee/projects/f2py2e/
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