| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| 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)
63 tsm(issgm(i),1)=tsm(issgm(i),1)+xs(i,1)
64 tsm(issgm(i),2)=tsm(issgm(i),2)+xs(i,2)
65 tsm(issgm(i),3)=tsm(issgm(i),3)+xs(i,3)
66 tsm(issgm(i),4)=tsm(issgm(i),4)+1.0d0
70 fs(i,k)=fs(i,k)-fcoll*tsm(issgm(i),k)/tsm(issgm(i),4)
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| H A D | argos_cafe_hopping.F | 2 + isl,issgm,isgan,isq3,ishop,xs,nsaloc)
18 integer issgm(msa),nsaloc,isgan(msa),ishop(msa),isq3(msa) local
33 call argos_cafe_hoplist(issgm,nsaloc,int_mb(i_itmp),int_mb(i_lda),
45 + issgm,isgan,isq3,xs,nsaloc,
53 argos_cafe_hopping=argos_cafe_hop(int_mb(i_lseq),issgm,
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| H A D | argos_cafe_fix.F | 2 + isgan,isatt,isdt,issgm,nums,xwm,xs)
11 integer issgm(msa)
21 + isgan,isatt,isdt,issgm,nums,byte_mb(i_snam),xwm,xs,
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| H A D | argos_cafe_hoplist.F | 1 subroutine argos_cafe_hoplist(issgm,nsaloc,nhopl,lda,rda) argument
11 integer issgm(msa),nsaloc,nhopl(np) local
71 if(lda(3,i).eq.issgm(j)) then
75 if(lda(8,i).eq.issgm(j)) then
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| H A D | argos_cafe_mdstep.F | 2 + isdt,isat,xs,ys,vs,vst,fs,nums,iwgmn,isgan,issgm,tmpx,ishp)
10 integer iwdt(mwm),isdt(msa),isat(msa),isgan(msa),issgm(msa)
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| H A D | argos_cafe_fix_sw.F | 2 + isgan,isatt,isdt,issgm,nums,snam,xwm,xs,idb,msb,nsb,itemp)
17 integer issgm(msa),idb(msb,4),itemp(nsatot)
174 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
240 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
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| H A D | argos_cafe_hop.F | 1 logical function argos_cafe_hop(lseq,issgm,lda,rda,uda,ndx,pda,
14 integer lseq(mseq),issgm(msa) local
102 call qhop_dsite(isgan(j),issgm(j),ndxrel)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| 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)
63 tsm(issgm(i),1)=tsm(issgm(i),1)+xs(i,1)
64 tsm(issgm(i),2)=tsm(issgm(i),2)+xs(i,2)
65 tsm(issgm(i),3)=tsm(issgm(i),3)+xs(i,3)
66 tsm(issgm(i),4)=tsm(issgm(i),4)+1.0d0
70 fs(i,k)=fs(i,k)-fcoll*tsm(issgm(i),k)/tsm(issgm(i),4)
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| H A D | argos_cafe_hopping.F | 2 + isl,issgm,isgan,isq3,ishop,xs,nsaloc)
18 integer issgm(msa),nsaloc,isgan(msa),ishop(msa),isq3(msa)
33 call argos_cafe_hoplist(issgm,nsaloc,int_mb(i_itmp),int_mb(i_lda),
45 + issgm,isgan,isq3,xs,nsaloc,
53 argos_cafe_hopping=argos_cafe_hop(int_mb(i_lseq),issgm,
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| H A D | argos_cafe_fix.F | 2 + isgan,isatt,isdt,issgm,nums,xwm,xs)
11 integer issgm(msa)
21 + isgan,isatt,isdt,issgm,nums,byte_mb(i_snam),xwm,xs,
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| H A D | argos_cafe_hoplist.F | 1 subroutine argos_cafe_hoplist(issgm,nsaloc,nhopl,lda,rda) argument
11 integer issgm(msa),nsaloc,nhopl(np)
71 if(lda(3,i).eq.issgm(j)) then
75 if(lda(8,i).eq.issgm(j)) then
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| H A D | argos_cafe_mdstep.F | 2 + isdt,isat,xs,ys,vs,vst,fs,nums,iwgmn,isgan,issgm,tmpx,ishp) argument
10 integer iwdt(mwm),isdt(msa),isat(msa),isgan(msa),issgm(msa) local
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| H A D | argos_cafe_fix_sw.F | 2 + isgan,isatt,isdt,issgm,nums,snam,xwm,xs,idb,msb,nsb,itemp)
17 integer issgm(msa),idb(msb,4),itemp(nsatot)
174 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
240 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
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| H A D | argos_cafe_hop.F | 1 logical function argos_cafe_hop(lseq,issgm,lda,rda,uda,ndx,pda,
14 integer lseq(mseq),issgm(msa)
102 call qhop_dsite(isgan(j),issgm(j),ndxrel)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/ |
| H A D | cf_hopping.F | 2 + isl,issgm,isgan,isq3,ishop,xs,nsaloc)
18 integer issgm(msa),nsaloc,isgan(msa),ishop(msa),isq3(msa)
33 call cf_hoplist(issgm,nsaloc,int_mb(i_itmp),int_mb(i_lda),
53 cf_hopping=cf_hop(int_mb(i_lseq),issgm,
67 subroutine cf_hoplist(issgm,nsaloc,nhopl,lda,rda) argument
77 integer issgm(msa),nsaloc,nhopl(np)
137 if(lda(3,i).eq.issgm(j)) then
141 if(lda(8,i).eq.issgm(j)) then
197 logical function cf_hop(lseq,issgm,lda,rda,uda,ndx,pda,
210 integer lseq(mseq),issgm(msa)
[all …]
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| H A D | cf_main.F | 1413 integer ismol(msa),issgm(msa)
1466 tsm(issgm(i),1)=tsm(issgm(i),1)+xs(i,1)
1467 tsm(issgm(i),2)=tsm(issgm(i),2)+xs(i,2)
1468 tsm(issgm(i),3)=tsm(issgm(i),3)+xs(i,3)
1469 tsm(issgm(i),4)=tsm(issgm(i),4)+1.0d0
1473 fs(i,k)=fs(i,k)-fcoll*tsm(issgm(i),k)/tsm(issgm(i),4)
2903 + isgan,isatt,isdt,issgm,nums,xwm,xs)
2912 integer issgm(msa)
2944 integer issgm(msa),idb(msb,4),itemp(nsatot)
3101 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/ |
| H A D | cf_hopping.F | 2 + isl,issgm,isgan,isq3,ishop,xs,nsaloc)
18 integer issgm(msa),nsaloc,isgan(msa),ishop(msa),isq3(msa)
33 call cf_hoplist(issgm,nsaloc,int_mb(i_itmp),int_mb(i_lda),
53 cf_hopping=cf_hop(int_mb(i_lseq),issgm,
67 subroutine cf_hoplist(issgm,nsaloc,nhopl,lda,rda) argument
77 integer issgm(msa),nsaloc,nhopl(np)
137 if(lda(3,i).eq.issgm(j)) then
141 if(lda(8,i).eq.issgm(j)) then
197 logical function cf_hop(lseq,issgm,lda,rda,uda,ndx,pda,
210 integer lseq(mseq),issgm(msa)
[all …]
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| H A D | cf_main.F | 1413 integer ismol(msa),issgm(msa)
1466 tsm(issgm(i),1)=tsm(issgm(i),1)+xs(i,1)
1467 tsm(issgm(i),2)=tsm(issgm(i),2)+xs(i,2)
1468 tsm(issgm(i),3)=tsm(issgm(i),3)+xs(i,3)
1469 tsm(issgm(i),4)=tsm(issgm(i),4)+1.0d0
1473 fs(i,k)=fs(i,k)-fcoll*tsm(issgm(i),k)/tsm(issgm(i),4)
2903 + isgan,isatt,isdt,issgm,nums,xwm,xs)
2912 integer issgm(msa)
2944 integer issgm(msa),idb(msb,4),itemp(nsatot)
3101 if(issgm(i).ge.ifr.and.issgm(i).le.ito) then
[all …]
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