[e40e335] | 1 | c **************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: minim,move
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| 4 | c
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| 5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | c Shura Hayryan, Chin-Ku
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| 7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | c Jan H. Meinke, Sandipan Mohanty
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| 9 | c
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| 10 | c **************************************************************
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| 11 |
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| 12 |
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| 13 | subroutine minim(imin, maxit, eps)
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| 14 |
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| 15 | c ......................................................................
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| 16 | c PURPOSE: Use minimizers
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| 17 | c
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| 18 | c imin = 1: use Quasi-Newton
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| 19 | c imin = 2: use Conjugated Gradients
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| 20 | c
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| 21 | c @param maxit maximum number of iterations
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| 22 | c @param eps acceptance criterium
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| 23 | cInstitute
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| 24 | c CALLS: difang,energy,gradient, mincjg,minqsn, nursvr
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| 25 | c ......................................................................
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| 26 |
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| 27 | include 'INCL.H'
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| 28 | cf2py intent(in) imin
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| 29 | cf2py intent(in) maxit
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| 30 | cf2py intent(in) eps
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| 31 | parameter (msvmx=mxvr*(mxvr+5)/(2*(2*mxvr+1)),
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| 32 | # msv = 50 )
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| 33 |
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| 34 | dimension w(mxvr*(mxvr+13)/2)
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| 35 |
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| 36 | dimension vlvrn(mxvr),vlvro(mxvr),gdvr(mxvr),scl(mxvr)
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| 37 |
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| 38 | c --------------------------- new
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| 39 | dimension gbpro(6,mxml)
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| 40 |
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| 41 | mxop=maxit
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| 42 | acc=eps
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| 43 |
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| 44 | if (msv.gt.msvmx) then
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| 45 | write (*,'(a,i5)') ' minreg> parameter MSV > ',msvmx
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| 46 | stop
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| 47 | endif
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| 48 |
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| 49 | c ----------------------- energy & gradient
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| 50 |
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| 51 | call gradient()
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| 52 |
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| 53 | write(*,'(/,a,/)') ' Energy BEFORE minimization:'
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| 54 |
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| 55 | if (ireg.eq.0) then
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| 56 |
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| 57 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') ' Total: ',
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| 58 | # eysm,
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| 59 | # ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 60 | # ' Variables: ',eyvr,' Solvatation: ',eysl
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| 61 |
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| 62 | else
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| 63 |
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| 64 |
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| 65 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') ' Total: ',
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| 66 | # wtey*eysm + wtrg*eyrg,
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| 67 | # ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 68 | # ' Variables: ',eyvr,' Solvatation: ',eysl,
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| 69 | # ' Regularization: ',eyrg
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| 70 |
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| 71 | endif
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| 72 |
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| 73 | c --------------------------------------- variables
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| 74 |
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| 75 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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| 76 | nv=0
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| 77 |
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| 78 | gdey2=0.d0
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| 79 | gdrg2=0.d0
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| 80 |
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| 81 | do i=1,ntlvr
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| 82 | if (.not.fxvr(i)) then
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| 83 |
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| 84 | nv=nv+1
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| 85 |
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| 86 | vlvrn(nv) = vlvr(i)
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| 87 |
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| 88 | scl(nv) = 1.d0 ! scale grad_i
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| 89 |
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| 90 | if (ireg.eq.0) then
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| 91 | gdvr(nv) = gdeyvr(i)
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| 92 | else
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| 93 | gdvr(nv) = wtey*gdeyvr(i)+wtrg*gdeyrg(i)
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| 94 | gdrg2 = gdrg2+gdeyrg(i)**2
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| 95 | endif
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| 96 |
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| 97 | gdey2=gdey2+gdeyvr(i)**2
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| 98 |
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| 99 | endif
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| 100 |
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| 101 | vlvro(i)=vlvr(i)
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| 102 | enddo
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| 103 |
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| 104 | n=nv
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| 105 |
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| 106 | if (ireg.eq.0) then
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| 107 |
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| 108 | esm=eysm
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| 109 |
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| 110 | else
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| 111 |
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| 112 | ngbvr=0
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| 113 |
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| 114 | do i=1,ntlml
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| 115 | do j=1,6
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| 116 |
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| 117 | n=n+1
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| 118 | ngbvr=ngbvr+1
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| 119 |
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| 120 | vlvrn(n) = gbpr(j,i)
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| 121 | scl(n) = 1.d0 ! Scale
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| 122 |
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| 123 | gbpro(j,i) = gbpr(j,i) ! save
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| 124 |
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| 125 | gdvr(n) = wtrg*gdeygb(ngbvr)
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| 126 |
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| 127 | gdrg2=gdrg2+gdeygb(ngbvr)**2
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| 128 | enddo
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| 129 | enddo
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| 130 |
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| 131 | c if (abs(wtrg-1.d0).gt.1.d-4.and.abs(wtey-1.d0).gt.1.d-4) then
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| 132 | c gdey2 = max(acc,gdey2)
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| 133 | c gdrg2 = max(acc,gdrg2)
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| 134 | c wtrg = wtrg * sqrt(gdey2/gdrg2)
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| 135 | c write(*,*) ' --> Wt_energy = ',wtey,' Wt_regul. = ',wtrg
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| 136 | c write(*,*) ' '
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| 137 | c endif
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| 138 |
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| 139 | esm=wtey*eysm+wtrg*eyrg
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| 140 |
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| 141 | endif
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| 142 |
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| 143 |
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| 144 | if (imin.eq.1) then ! Quasi-Newton
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| 145 |
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| 146 | n1=1+(n*(n+1))/2
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| 147 | n2=n1+n
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| 148 | n3=n2+n
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| 149 | n4=n3+n
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| 150 | n5=n4+n
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| 151 | n6=n5+n
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| 152 |
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| 153 | call minqsn(n,mxvr,vlvrn,esm,gdvr,scl,acc,w,w(n1),w(n2),
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| 154 | # w(n3),w(n4),w(n5),w(n6),mxop,nop)
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| 155 |
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| 156 | elseif (imin.eq.2) then ! Conjugated Gradients
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| 157 |
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| 158 | n1=1+n
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| 159 | n2=n1+n
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| 160 | n3=n2+n
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| 161 | n4=n3+n
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| 162 | n5=n4+n
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| 163 |
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| 164 | call mincjg(n,mxvr,vlvrn,esm,gdvr,acc,w,w(n1),w(n2), ! no 'scl'
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| 165 | # w(n3),w(n4),w(n5),mxop,nop)
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| 166 |
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| 167 | endif
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| 168 |
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| 169 |
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| 170 | if (nop.lt.mxop) then
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| 171 | write (*,'(a)') ' ---- CONVERGENCE ----'
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| 172 | else
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| 173 | write (*,'(a)') '---- STEP LIMIT ----'
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| 174 | endif
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| 175 |
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| 176 |
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| 177 | write (*,'(/,2a,/)') ' Final energies ',
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| 178 | # '__________________________________________________'
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| 179 |
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| 180 | eysm = energy()
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| 181 |
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| 182 | if (ireg.eq.0) then
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| 183 |
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| 184 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') ' Total: ',eysm,
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| 185 | # ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 186 | # ' Variables: ',eyvr,' Solvatation: ',eysl
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| 187 |
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| 188 | else
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| 189 |
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| 190 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') ' Total: ',
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| 191 | # wtey*eysm + wtrg*eyrg,
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| 192 | # ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 193 | # ' Variables: ',eyvr,' Solvatation: ',eysl,
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| 194 | # ' Regularization: ',eyrg
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| 195 |
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| 196 | endif
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| 197 |
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| 198 | write (*,'(/,a,/)') ' Variables _________________'
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| 199 |
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| 200 | nv = 0
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| 201 | do i=1,ntlvr !! nvr
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| 202 | if (.not.fxvr(i)) then
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| 203 |
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| 204 | nv=nv+1
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| 205 | vr=vlvrn(nv)
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| 206 | if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
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| 207 |
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| 208 | write (*,'(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),nursvr(i),
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| 209 | # vr*crd,' (',abs(difang(vr,vlvro(i)))*crd,')'
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| 210 |
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| 211 | vlvr(i) = vr
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| 212 | endif
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| 213 | enddo
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| 214 |
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| 215 |
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| 216 | if (ireg.ne.0) then
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| 217 |
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| 218 | write (*,'(/,a,/)') ' Global Variables ___________'
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| 219 |
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| 220 | do i=1,ntlml
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| 221 | write(*,*) ' Molecule #',i,' old new'
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| 222 | do j=1,3
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| 223 | write(*,*) gbpro(j,i),' ',gbpr(j,i)
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| 224 | enddo
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| 225 | do j=4,6
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| 226 | write(*,*) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
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| 227 | enddo
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| 228 | enddo
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| 229 |
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| 230 | endif
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| 231 |
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| 232 | write (*,'(/,2a)') ' Gradient ',
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| 233 | # '______________________________________________________________'
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| 234 |
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| 235 | write (*,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
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| 236 |
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| 237 | if (ireg.ne.0) then
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| 238 |
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| 239 | write (*,*) ' -------------- global variables ------------'
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| 240 | write (*,'(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
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| 241 |
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| 242 | endif
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| 243 |
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| 244 | return
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| 245 | end
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| 246 | c ********************************************
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| 247 | subroutine move(nop,nvr1,esm,vlvrn,gdvr)
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| 248 | c
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| 249 | c CALLS: gradient
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| 250 | c
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| 251 | include 'INCL.H'
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| 252 |
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| 253 | dimension vlvrn(mxvr),gdvr(mxvr)
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| 254 |
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| 255 |
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| 256 | c ------------------------ compile & new variables
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| 257 |
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| 258 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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| 259 | n=0
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| 260 |
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| 261 | do i=1,ntlvr
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| 262 | if (.not.fxvr(i)) then
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| 263 | n=n+1
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| 264 | vlvr(i)=vlvrn(n)
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| 265 | endif
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| 266 | enddo
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| 267 |
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| 268 | if (ireg.ne.0) then
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| 269 |
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| 270 | ii=0
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| 271 | do i=1,ntlml
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| 272 | do j=1,6 ! global vars.
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| 273 | ii=ii+1
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| 274 | gbpr(j,i)=vlvrn(ii+n)
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| 275 | enddo
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| 276 | enddo
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| 277 |
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| 278 | endif
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| 279 |
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| 280 | c -------------------------- new minimz. gradient
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| 281 |
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| 282 | call gradient()
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| 283 |
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| 284 | gdsmey=0.d0
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| 285 | gdsmrg=0.d0
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| 286 |
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| 287 | n=0
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| 288 |
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| 289 | do i=1,ntlvr
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| 290 | if (.not.fxvr(i)) then
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| 291 | n=n+1
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| 292 |
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| 293 | if (ireg.eq.0) then
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| 294 | gdvr(n) = gdeyvr(i)
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| 295 | else
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| 296 | gdvr(n) = wtey*gdeyvr(i) + wtrg*gdeyrg(i)
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| 297 | gdsmrg = gdsmrg + gdeyrg(i)**2
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| 298 | endif
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| 299 |
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| 300 | gdsmey = gdsmey + gdeyvr(i)**2
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| 301 |
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| 302 | endif
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| 303 | enddo
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| 304 |
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| 305 |
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| 306 | if (ireg.eq.0) then
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| 307 |
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| 308 | esm=eysm
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| 309 |
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| 310 | write (*,'(a,i5,a,2(e13.6,a))') ' Step ',nop,': energy ',esm
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| 311 | # ,' (',gdsmey,' )'
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| 312 |
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| 313 | else
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| 314 |
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| 315 | ii=0
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| 316 | do i=1,ntlml ! global vars.
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| 317 | do j=1,6
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| 318 | n=n+1
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| 319 | ii=ii+1
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| 320 |
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| 321 | gdvr(n) = wtrg*gdeygb(ii)
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| 322 | gdsmrg = gdsmrg+gdeygb(ii)**2
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| 323 |
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| 324 | enddo
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| 325 | enddo
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| 326 |
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| 327 | esm=wtey*eysm+wtrg*eyrg
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| 328 |
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| 329 | write (*,'(a,i5,a,3(e13.6,a))') ' Step ',nop,': energy ',esm
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| 330 | # ,' (',gdsmey,',',gdsmrg,' )'
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| 331 |
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| 332 | endif
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| 333 |
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| 334 | return
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| 335 | end
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| 336 |
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