/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_cafe_scmf.F | 24 fcm(ismol(i),1)=fcm(ismol(i),1)+wgt(isatt(i),iset)*vs(i,3) 25 fcm(ismol(i),2)=fcm(ismol(i),2)+wgt(isatt(i),iset) 26 fcm(ismol(i),3)=fcm(ismol(i),3)+one 30 if(fcm(ismol(i),3).gt.one) then 31 vs(i,3)=vs(i,3)-fcm(ismol(i),1)/fcm(ismol(i),2) 44 fcm(ismol(i),1)=fcm(ismol(i),1)+fs(i,3) 45 fcm(ismol(i),2)=fcm(ismol(i),2)+wgt(isatt(i),iset) 46 fcm(ismol(i),3)=fcm(ismol(i),3)+one 51 if(fcm(ismol(i),3).gt.one) then 52 fs(i,3)=fs(i,3)-wgt(isatt(i),iset)*fcm(ismol(i),1)/fcm(ismol(i),2) [all …]
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H A D | argos_membrane_init.F | 1 subroutine argos_membrane_init(ismol,mm,xs,xsm,fm) argument 9 integer ismol(msa),mm(msa,2) 21 mm(ismol(i),1)=mm(ismol(i),1)+1 22 mm(i,2)=ismol(i) 26 if(mm(ismol(i),1).eq.1) then 30 if(ismol(i).ne.j) then
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H A D | argos_cmopt.F | 1 subroutine argos_cmopt(vs,fs,fcm,ismol,isatt) argument 10 integer ismol(msa),isatt(msa) 12 call argos_cafe_scmfor(icmopt,ismol,isatt,vs,fs,nsaloc,fcm)
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H A D | argos_prep_select.F | 1 logical function argos_prep_select(card,isegm,ismol,csa,msa,nsa, 18 integer isegm(msa),ismol(msa) 56 if(iatom.eq.1) mgroup(igrp)=ismol(i) 57 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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H A D | argos_prepare_select.F | 1 logical function argos_prepare_select(card,isegm,ismol,csa,msa, 19 integer isegm(msa),ismol(msa) 58 if(iatom.eq.1) mgroup(igrp)=ismol(i) 59 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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H A D | argos_cafe_scmfor.F | 1 subroutine argos_cafe_scmfor(icmopt,ismol,isatt,vs,fs,nums,fcm) argument 9 integer icmopt,ismol(msa),isatt(msa),nums 12 call argos_cafe_scmf(icmopt,ismol,isatt,vs,fs,nums,fcm,
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H A D | argos_prepare_wrtpmf.F | 4 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 19 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 163 if(iequi(ismol(itemp(natoms)),3).ne.0) 168 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 171 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 181 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 186 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 189 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 278 if(iequi(ismol(itemp(natoms)),3).ne.0) 283 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | argos_prep_wrtpmf.F | 4 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 19 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 163 if(iequi(ismol(itemp(natoms)),3).ne.0) 168 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 171 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 181 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 186 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 189 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 278 if(iequi(ismol(itemp(natoms)),3).ne.0) 283 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | argos_cafe_collapse.F | 1 subroutine argos_cafe_collapse(ncoll,fcoll,nums,numw,ismol,issgm, argument 10 integer ismol(msa),issgm(msa) 38 fs(i,k)=fs(i,k)-fcoll*tsm(ismol(i),k)
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H A D | argos_cafe_vs.F | 2 + (xs,ys,vs,vst,esk,nums,isat,ismol,isfrc,ishop,wsm,wgt,vsm) 11 integer isat(msa),ismol(msa),isfrc(msa),ishop(msa) 56 k=ismol(i)
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H A D | argos_cafe_final.F | 2 + xs,xsm,ys,vs,vst,isat,ismol,isdyn,isfrc,ishop,zs,esk,nums, 17 integer isat(msa),ismol(msa),isdyn(msa),isfrc(msa),ishop(msa) 29 call argos_cafe_vs(xs,ys,vs,vst,esk,nums,isat,ismol,isfrc,ishop, 218 if(ismol(i).eq.k.and.
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_cafe_scmf.F | 24 fcm(ismol(i),1)=fcm(ismol(i),1)+wgt(isatt(i),iset)*vs(i,3) 25 fcm(ismol(i),2)=fcm(ismol(i),2)+wgt(isatt(i),iset) 26 fcm(ismol(i),3)=fcm(ismol(i),3)+one 30 if(fcm(ismol(i),3).gt.one) then 31 vs(i,3)=vs(i,3)-fcm(ismol(i),1)/fcm(ismol(i),2) 44 fcm(ismol(i),1)=fcm(ismol(i),1)+fs(i,3) 45 fcm(ismol(i),2)=fcm(ismol(i),2)+wgt(isatt(i),iset) 46 fcm(ismol(i),3)=fcm(ismol(i),3)+one 51 if(fcm(ismol(i),3).gt.one) then 52 fs(i,3)=fs(i,3)-wgt(isatt(i),iset)*fcm(ismol(i),1)/fcm(ismol(i),2) [all …]
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H A D | argos_membrane_init.F | 1 subroutine argos_membrane_init(ismol,mm,xs,xsm,fm) argument 9 integer ismol(msa),mm(msa,2) 21 mm(ismol(i),1)=mm(ismol(i),1)+1 22 mm(i,2)=ismol(i) 26 if(mm(ismol(i),1).eq.1) then 30 if(ismol(i).ne.j) then
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H A D | argos_cmopt.F | 1 subroutine argos_cmopt(vs,fs,fcm,ismol,isatt) argument 10 integer ismol(msa),isatt(msa) 12 call argos_cafe_scmfor(icmopt,ismol,isatt,vs,fs,nsaloc,fcm)
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H A D | argos_prepare_select.F | 1 logical function argos_prepare_select(card,isegm,ismol,csa,msa, 19 integer isegm(msa),ismol(msa) 58 if(iatom.eq.1) mgroup(igrp)=ismol(i) 59 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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H A D | argos_prep_select.F | 1 logical function argos_prep_select(card,isegm,ismol,csa,msa,nsa, 18 integer isegm(msa),ismol(msa) 56 if(iatom.eq.1) mgroup(igrp)=ismol(i) 57 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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H A D | argos_cafe_scmfor.F | 1 subroutine argos_cafe_scmfor(icmopt,ismol,isatt,vs,fs,nums,fcm) argument 9 integer icmopt,ismol(msa),isatt(msa),nums local 12 call argos_cafe_scmf(icmopt,ismol,isatt,vs,fs,nums,fcm,
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H A D | argos_prep_wrtpmf.F | 4 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 19 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 163 if(iequi(ismol(itemp(natoms)),3).ne.0) 168 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 171 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 181 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 186 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 189 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 278 if(iequi(ismol(itemp(natoms)),3).ne.0) 283 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | argos_prepare_wrtpmf.F | 4 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 19 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 163 if(iequi(ismol(itemp(natoms)),3).ne.0) 168 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 171 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 181 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 186 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 189 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 278 if(iequi(ismol(itemp(natoms)),3).ne.0) 283 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | argos_cafe_collapse.F | 1 subroutine argos_cafe_collapse(ncoll,fcoll,nums,numw,ismol,issgm, argument 10 integer ismol(msa),issgm(msa) 38 fs(i,k)=fs(i,k)-fcoll*tsm(ismol(i),k)
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H A D | argos_cafe_vs.F | 2 + (xs,ys,vs,vst,esk,nums,isat,ismol,isfrc,ishop,wsm,wgt,vsm) argument 11 integer isat(msa),ismol(msa),isfrc(msa),ishop(msa) local 56 k=ismol(i)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
H A D | pre_wrtpmf.F | 3 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 18 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 162 if(iequi(ismol(itemp(natoms)),3).ne.0) 167 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 170 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 180 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 185 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 188 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 277 if(iequi(ismol(itemp(natoms)),3).ne.0) 282 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | pre_select.F | 1 logical function pre_select(card,isegm,ismol,csa,msa,nsa, 18 integer isegm(msa),ismol(msa) 56 if(iatom.eq.1) mgroup(igrp)=ismol(i) 57 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
H A D | pre_wrtpmf.F | 3 + nsarep,msa,nsa,isegm,ismol,csa,iequi,msm,nsm,itemp,jtemp) 18 integer isegm(msa),ismol(msa),iequi(msm,4),itemp(msa),jtemp(msa) 162 if(iequi(ismol(itemp(natoms)),3).ne.0) 167 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then 170 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,2),k)),4) 180 if(iequi(ismol(jtemp(natomsj)),3).ne.0) 185 if(iequi(im,3).eq.ismol(igroup(ipmf(i,3),k))) then 188 + iequi(im,4)-iequi(ismol(igroup(ipmf(i,3),k)),4) 277 if(iequi(ismol(itemp(natoms)),3).ne.0) 282 if(iequi(im,3).eq.ismol(igroup(ipmf(i,2),k))) then [all …]
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H A D | pre_select.F | 1 logical function pre_select(card,isegm,ismol,csa,msa,nsa, 18 integer isegm(msa),ismol(msa) 56 if(iatom.eq.1) mgroup(igrp)=ismol(i) 57 if(mgroup(igrp).ne.ismol(i)) mgroup(igrp)=0
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