| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_cafe_fix_sw.F | 153 isdt(i)=iand(isdt(i),not(mfixed))
166 isdt(i)=ior(isdt(i),lfixed)
183 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
194 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
197 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
219 + isdt(i)=iand(isdt(i),not(mfixed))
233 + isdt(i)=ior(isdt(i),lfixed)
392 if(iand(isdt(ib),mfixed).eq.lfixed) isdt(jb)=ior(isdt(jb),lfixed)
393 if(iand(isdt(jb),mfixed).eq.lfixed) isdt(ib)=ior(isdt(ib),lfixed)
403 isdt(i)=lshift(rshift(isdt(i),2),2)
[all …]
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| H A D | argos_pairs.F | 3 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
42 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
101 + xs,isdt,isgr,isfr,isto,xwm,iwdt,iwz,jwfr,jwto,
120 + xs,isdt,isgr,jsfr,jsto,xwm,iwdt,iwz,iwfr,iwto,
139 + xs,isga,isdt,isgr,isgm,isss,ishop,isz,isfr,isto,
161 call argos_cafe_lsb(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
178 call argos_cafe_lsh(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
195 call argos_cafe_lsd(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
212 call argos_cafe_lso(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
229 call argos_cafe_lst(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
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| H A D | argos_cafe_shks.F | 2 + natoms,matoms,igan,isat,isgm,isdt,ishp,xs,ys,wgt,lseq)
14 integer igan(matoms),isat(matoms),isdt(matoms),ishp(matoms)
68 if(iand(isdt(isa),mfixed).ne.lfixed.or.
69 + iand(isdt(jsa),mfixed).ne.lfixed) then
100 if(iand(isdt(isa),mdynam).eq.ldynam.or.
101 + iand(isdt(isa),mrestr).eq.lrestr) then
108 if(iand(isdt(jsa),mdynam).eq.ldynam.or.
109 + iand(isdt(jsa),mrestr).eq.lrestr) 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)
23 + isdt,isat,xs,ys,vs,vst,fs,nums,int_mb(i_iwa),
27 + isdt,isat,xs,ys,vs,vst,fs,nums,int_mb(i_iwa),
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| H A D | argos_cafe_links.F | 1 subroutine argos_cafe_links(ltype,nums,isgan,isdt,lst) argument
9 integer isgan(msa),isdt(msa),lst(nsa)
12 + nums,isgan,isdt,lst)
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| H A D | argos_cafe_lsw.F | 1 subroutine argos_cafe_lsw(lpbc,lpbcs,xs,isdt,isgr,isfr,isto, argument
14 integer list(mwm,2),iwdt(mwm),isdt(msa),isgr(msa) local
53 + iand(isdt(isa),mdynam).eq.ldynam)) list(iwm,1)=1
56 + iand(isdt(isa),mrestr).eq.lrestr) ) list(iwm,1)=1
62 + iand(isdt(isa),mdynam).eq.ldynam)) list(iwm,2)=1
138 if(iand(isdt(isa),mdynam).eq.ldynam) then
143 if(iand(isdt(isa),mrestr).eq.lrestr) then
153 if(iand(isdt(isa),mdynam).eq.ldynam) then
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| H A D | argos_cafe.F | 4 + isga,isat,isdt,isgr,ismf,isml,isss,isq1,isq2,isq3,isgm,ishop,isz,
65 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
125 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
172 call argos_cafe_fsw(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
191 call argos_cafe_fsw(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
210 call argos_cafe_fss(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
232 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
246 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
259 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
272 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
[all …]
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| H A D | argos_cafe_fnorm.F | 1 subroutine argos_cafe_fnorm(iwdt,fw,numw,isat,isdt,fs, argument
11 integer isdt(msa),iwdt(mwm)
14 + isat,isdt,fs,nums,fnorm,fmax)
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| H A D | argos_cafe_gauss.F | 2 + iwdt,isdt,isat) argument
12 integer iwdt(mwm),isdt(msa),isat(msa) local
15 + numw,nums,vw,vs,iwdt,isdt,int_mb(i_iwa),
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| H A D | argos_cafe_vscale.F | 2 + isdt,isat)
12 integer iwdt(mwm),isdt(msa),isat(msa)
15 + numw,nums,vw,vwt,vs,vst,iwdt,isdt,int_mb(i_iwa),
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| H A D | argos_cafe_cntlnk.F | 1 subroutine argos_cafe_cntlnk(ltype,msb,ibnd,nums,isgan,isdt,lst) argument
8 integer ibnd(msb,3),isgan(msa),isdt(msa),lst(nsa)
13 if(iand(isdt(j),ltype).ne.0) then
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| H A D | argos_cafe_polar.F | 4 + isga,isat,isdt,isgr,ismf,isml,isss,isq1,isq2,isq3,isgm,ishop,isz,
66 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
126 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
174 call argos_cafe_fpsw(xs,xsm,fs,zs,ps,psp,isga,isat,isdt,
196 + isdt,ismf,isml,isss,
217 + isdt,ismf,isml,isss,
239 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
253 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
266 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
279 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_cafe_fix_sw.F | 153 isdt(i)=iand(isdt(i),not(mfixed))
166 isdt(i)=ior(isdt(i),lfixed)
183 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
194 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
197 if(ifix.eq.1) isdt(i)=ior(isdt(i),lfixed)
219 + isdt(i)=iand(isdt(i),not(mfixed))
233 + isdt(i)=ior(isdt(i),lfixed)
392 if(iand(isdt(ib),mfixed).eq.lfixed) isdt(jb)=ior(isdt(jb),lfixed)
393 if(iand(isdt(jb),mfixed).eq.lfixed) isdt(ib)=ior(isdt(ib),lfixed)
403 isdt(i)=lshift(rshift(isdt(i),2),2)
[all …]
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| H A D | argos_pairs.F | 3 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
42 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
101 + xs,isdt,isgr,isfr,isto,xwm,iwdt,iwz,jwfr,jwto,
120 + xs,isdt,isgr,jsfr,jsto,xwm,iwdt,iwz,iwfr,iwto,
139 + xs,isga,isdt,isgr,isgm,isss,ishop,isz,isfr,isto,
161 call argos_cafe_lsb(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
178 call argos_cafe_lsh(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
195 call argos_cafe_lsd(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
212 call argos_cafe_lso(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
229 call argos_cafe_lst(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
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| H A D | argos_cafe_shks.F | 2 + natoms,matoms,igan,isat,isgm,isdt,ishp,xs,ys,wgt,lseq)
14 integer igan(matoms),isat(matoms),isdt(matoms),ishp(matoms)
68 if(iand(isdt(isa),mfixed).ne.lfixed.or.
69 + iand(isdt(jsa),mfixed).ne.lfixed) then
100 if(iand(isdt(isa),mdynam).eq.ldynam.or.
101 + iand(isdt(isa),mrestr).eq.lrestr) then
108 if(iand(isdt(jsa),mdynam).eq.ldynam.or.
109 + iand(isdt(jsa),mrestr).eq.lrestr) 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
23 + isdt,isat,xs,ys,vs,vst,fs,nums,int_mb(i_iwa),
27 + isdt,isat,xs,ys,vs,vst,fs,nums,int_mb(i_iwa),
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| H A D | argos_cafe_links.F | 1 subroutine argos_cafe_links(ltype,nums,isgan,isdt,lst) argument
9 integer isgan(msa),isdt(msa),lst(nsa)
12 + nums,isgan,isdt,lst)
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| H A D | argos_cafe_lsw.F | 1 subroutine argos_cafe_lsw(lpbc,lpbcs,xs,isdt,isgr,isfr,isto, argument
14 integer list(mwm,2),iwdt(mwm),isdt(msa),isgr(msa)
53 + iand(isdt(isa),mdynam).eq.ldynam)) list(iwm,1)=1
56 + iand(isdt(isa),mrestr).eq.lrestr) ) list(iwm,1)=1
62 + iand(isdt(isa),mdynam).eq.ldynam)) list(iwm,2)=1
138 if(iand(isdt(isa),mdynam).eq.ldynam) then
143 if(iand(isdt(isa),mrestr).eq.lrestr) then
153 if(iand(isdt(isa),mdynam).eq.ldynam) then
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| H A D | argos_cafe.F | 4 + isga,isat,isdt,isgr,ismf,isml,isss,isq1,isq2,isq3,isgm,ishop,isz,
65 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
125 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
172 call argos_cafe_fsw(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
191 call argos_cafe_fsw(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
210 call argos_cafe_fss(xs,xsm,fs,zs,isga,isat,isdt,ismf,isml,isss,
232 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
246 + max(isto,jsto),msa,isga,isgm,ismf,isdt,isq1,dbl_mb(i_chg),
259 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
272 + max(isto,jsto),msa,isga,isgm,ismf,isdt,
[all …]
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| H A D | argos_cafe_gauss.F | 2 + iwdt,isdt,isat)
12 integer iwdt(mwm),isdt(msa),isat(msa)
15 + numw,nums,vw,vs,iwdt,isdt,int_mb(i_iwa),
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| H A D | argos_cafe_fnorm.F | 1 subroutine argos_cafe_fnorm(iwdt,fw,numw,isat,isdt,fs, argument
11 integer isdt(msa),iwdt(mwm)
14 + isat,isdt,fs,nums,fnorm,fmax)
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| H A D | argos_cafe_vscale.F | 2 + isdt,isat) argument
12 integer iwdt(mwm),isdt(msa),isat(msa) local
15 + numw,nums,vw,vwt,vs,vst,iwdt,isdt,int_mb(i_iwa),
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| H A D | argos_cafe_cntlnk.F | 1 subroutine argos_cafe_cntlnk(ltype,msb,ibnd,nums,isgan,isdt,lst) argument
8 integer ibnd(msb,3),isgan(msa),isdt(msa),lst(nsa)
13 if(iand(isdt(j),ltype).ne.0) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/ |
| H A D | cf_pairs.F | 3 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
42 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
101 + xs,isdt,isgr,isfr,isto,xwm,iwdt,iwz,jwfr,jwto,
120 + xs,isdt,isgr,jsfr,jsto,xwm,iwdt,iwz,iwfr,iwto,
139 + xs,isga,isdt,isgr,isgm,isss,ishop,isz,isfr,isto,
161 call cf_lsb(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
178 call cf_lsh(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
195 call cf_lsd(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
212 call cf_lso(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
229 call cf_lst(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/ |
| H A D | cf_pairs.F | 3 + isga,isat,isdt,isgr,isgm,ismf,isml,isss,isq1,isq2,isq3,ishop,isz,
42 integer isga(msa),isat(msa),isdt(msa),isgr(msa),ismf(msa)
101 + xs,isdt,isgr,isfr,isto,xwm,iwdt,iwz,jwfr,jwto,
120 + xs,isdt,isgr,jsfr,jsto,xwm,iwdt,iwz,iwfr,iwto,
139 + xs,isga,isdt,isgr,isgm,isss,ishop,isz,isfr,isto,
161 call cf_lsb(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
178 call cf_lsh(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
195 call cf_lsd(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
212 call cf_lso(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
229 call cf_lst(lself,isga,isdt,isz,isfr,isto,jsfr,jsto,
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