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| 1 | C **************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: gradient
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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 gradient()
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| 14 |
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| 15 | c -------------------------------------------
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| 16 | c PURPOSE: calculate energy & gradients
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| 17 | c
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| 18 | c CALLS: opeflx,opereg,opeshe,opesol,setvar
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| 19 | c -------------------------------------------
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| 20 |
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| 21 | include 'INCL.H'
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| 22 |
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| 23 |
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| 24 | esm = 0.d0
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| 25 |
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| 26 | do i = 1,ntlml ! molecules
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| 27 |
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| 28 | call setvar(i,vlvr) ! set variables & rebuild
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| 29 |
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| 30 | if (flex) then
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| 31 | call opeflx(i)
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| 32 | else
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| 33 | call opeshe(i)
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| 34 | endif
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| 35 |
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| 36 | esm = esm + eysm
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| 37 |
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| 38 | if (itysol.lt.0) then
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| 39 |
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| 40 | call opesol(i)
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| 41 | esm = esm + eysl
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| 42 |
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| 43 | ivr1=ivrml1(i)
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| 44 | ivr2=ivr1+nvrml(i)-1
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| 45 |
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| 46 | do j=ivr1,ivr2
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| 47 | gdeyvr(j) = gdeyvr(j)+gdeysl(j)
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| 48 | enddo
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| 49 |
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| 50 | else if (itysol.eq.0) then
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| 51 |
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| 52 | eysl = 0.d0
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| 53 | else
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| 54 |
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| 55 | write(*,*) 'gradient> Set itysol < 0'
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| 56 | stop
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| 57 | endif
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| 58 |
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| 59 | if (ireg.eq.1) call opereg(i)
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| 60 |
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| 61 | enddo
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| 62 |
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| 63 | eysm = esm
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| 64 |
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| 65 | return
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| 66 | end
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