Last change
on this file since 6012d3f was bd2278d, checked in by baerbaer <baerbaer@…>, 16 years ago |
Reformatting comments and continuation marks.
Fortran 90 and higher use ! to mark comments no matter where they are in the
code. The only valid continuation marker is &.
I also added the SMMP.kdevelop.filelist to the repository to make it easier
to use kdevelop.
git-svn-id: svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@12 26dc1dd8-5c4e-0410-9ffe-d298b4865968
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-
Property mode
set to
100644
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File size:
1.3 KB
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1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: gradient
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4 | !
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5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | ! Shura Hayryan, Chin-Ku
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7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | ! Jan H. Meinke, Sandipan Mohanty
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9 | !
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10 | ! **************************************************************
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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 | ! -------------------------------------------
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16 | ! PURPOSE: calculate energy & gradients
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17 | !
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18 | ! CALLS: opeflx,opereg,opeshe,opesol,setvar
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19 | ! -------------------------------------------
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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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