/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_diana_wrtxyz.F | 1 subroutine argos_diana_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | argos_diana_equivalent.F | 1 subroutine argos_diana_equivalent(sgmnam,imol,iequi,itmp) argument 13 character*16 sgmnam(msa) 37 if(sgmnam(isa)(1:10).ne.sgmnam(jsa)(1:10)) goto 4
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H A D | argos_diana_rdtop.F | 1 subroutine argos_diana_rdtop(sgmnam,qs,qw,iram,imol,ibnd) argument 11 character*16 sgmnam(msa) 117 write(sgmnam(i),2004) sname,aname,num 137 if(sgmnam(j)(6:10).eq.' C '.and. 138 + sgmnam(num)(6:10).eq.' N ') then 142 if(sgmnam(num)(6:10).eq.' C '.and. 143 + sgmnam(j)(6:10).eq.' N ') then
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H A D | argos_diana_wthdr.F | 1 subroutine argos_diana_wthdr(fmt,sgmnam,tag,isel,logw) argument 9 character*16 cwa,sgmnam(msa) 170 elemnt=sgmnam(i)(6:7) 171 name=sgmnam(i)(11:16)//':'//sgmnam(i)(1:5)//':'//sgmnam(i)(6:10)
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H A D | argos_diana_index.F | 1 subroutine argos_diana_index(sgmnam,ia,ja) argument 12 character*16 sgmnam(nsa) 33 read(sgmnam(i)(12:16),'(i5)') k 35 if(sgmnam(i)(6:10).eq.atom(1:5)) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/diana/ |
H A D | dia_wrtxyz.F | 1 subroutine dia_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) local 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | dia_tag.F | 1 subroutine dia_tag(sgmnam,x) argument 10 character*16 sgmnam(nsa) local 13 call dia_settag(sgmnam,byte_mb(i_tag),dbl_mb(i_val),x) 17 subroutine dia_settag(sgmnam,tag,val,x) argument 27 character*16 sgmnam(nsa) local 66 read(sgmnam(i),'(a5,a5,i6)') cst,ct,it
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H A D | dia_init.F | 289 subroutine dia_anahdr(sgmnam) argument 296 character*16 sgmnam(nsa) local 306 write(atom(j),'(a5,a,a5)') sgmnam(idist(i,j,1))(12:16),':', 307 + sgmnam(idist(i,j,1))(6:10) 321 write(atom(j),'(a5,a,a5)') sgmnam(iangl(i,j,1))(12:16),':', 322 + sgmnam(iangl(i,j,1))(6:10) 335 write(atom(j),'(a5,a,a5)') sgmnam(itors(i,j,1))(12:16),':', 336 + sgmnam(itors(i,j,1))(6:10) 349 write(atom(j),'(a5,a,a5)') sgmnam(iimps(i,j,1))(12:16),':', 350 + sgmnam(iimps(i,j,1))(6:10)
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H A D | dia_wthdr.F | 1 subroutine dia_wthdr(fmt,sgmnam,tag,isel,logw) argument 9 character*16 cwa,sgmnam(msa) local 172 elemnt=sgmnam(i)(6:7) 173 name=sgmnam(i)(11:16)//':'//sgmnam(i)(1:5)//':'//sgmnam(i)(6:10)
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H A D | dia_index.F | 1 subroutine dia_index(sgmnam,ia,ja) argument 12 character*16 sgmnam(nsa) local 33 read(sgmnam(i)(12:16),'(i5)') k 35 if(sgmnam(i)(6:10).eq.atom(1:5)) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/analyz/ |
H A D | ana_tag.F | 1 subroutine ana_tag(card,sgmnam,x) argument 11 character*16 sgmnam(nsa) 14 call ana_settag(card,sgmnam,byte_mb(i_tag),dbl_mb(i_val),x) 18 subroutine ana_settag(card,sgmnam,tag,val,x) argument 29 character*16 sgmnam(nsa) 68 read(sgmnam(i),'(a5,a5,i6)') cst,ct,it
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H A D | ana_wrtxyz.F | 1 subroutine ana_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | ana_index.F | 1 subroutine ana_index(card,sgmnam,ia,ja) argument 12 character*16 sgmnam(nsa) 33 read(sgmnam(i)(12:16),'(i5)') k 35 if(sgmnam(i)(6:10).eq.atom(1:5)) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_diana_wrtxyz.F | 1 subroutine argos_diana_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | argos_diana_equivalent.F | 1 subroutine argos_diana_equivalent(sgmnam,imol,iequi,itmp) argument 13 character*16 sgmnam(msa) 37 if(sgmnam(isa)(1:10).ne.sgmnam(jsa)(1:10)) goto 4
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H A D | argos_diana_rdtop.F | 1 subroutine argos_diana_rdtop(sgmnam,qs,qw,iram,imol,ibnd) argument 11 character*16 sgmnam(msa) 117 write(sgmnam(i),2004) sname,aname,num 137 if(sgmnam(j)(6:10).eq.' C '.and. 138 + sgmnam(num)(6:10).eq.' N ') then 142 if(sgmnam(num)(6:10).eq.' C '.and. 143 + sgmnam(j)(6:10).eq.' N ') then
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H A D | argos_diana_wthdr.F | 1 subroutine argos_diana_wthdr(fmt,sgmnam,tag,isel,logw) argument 9 character*16 cwa,sgmnam(msa) 170 elemnt=sgmnam(i)(6:7) 171 name=sgmnam(i)(11:16)//':'//sgmnam(i)(1:5)//':'//sgmnam(i)(6:10)
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H A D | argos_diana_index.F | 1 subroutine argos_diana_index(sgmnam,ia,ja) argument 12 character*16 sgmnam(nsa) 33 read(sgmnam(i)(12:16),'(i5)') k 35 if(sgmnam(i)(6:10).eq.atom(1:5)) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/diana/ |
H A D | dia_tag.F | 1 subroutine dia_tag(sgmnam,x) argument 10 character*16 sgmnam(nsa) 13 call dia_settag(sgmnam,byte_mb(i_tag),dbl_mb(i_val),x) 17 subroutine dia_settag(sgmnam,tag,val,x) argument 27 character*16 sgmnam(nsa) 66 read(sgmnam(i),'(a5,a5,i6)') cst,ct,it
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H A D | dia_wrtxyz.F | 1 subroutine dia_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | dia_init.F | 289 subroutine dia_anahdr(sgmnam) argument 296 character*16 sgmnam(nsa) 306 write(atom(j),'(a5,a,a5)') sgmnam(idist(i,j,1))(12:16),':', 307 + sgmnam(idist(i,j,1))(6:10) 321 write(atom(j),'(a5,a,a5)') sgmnam(iangl(i,j,1))(12:16),':', 322 + sgmnam(iangl(i,j,1))(6:10) 335 write(atom(j),'(a5,a,a5)') sgmnam(itors(i,j,1))(12:16),':', 336 + sgmnam(itors(i,j,1))(6:10) 349 write(atom(j),'(a5,a,a5)') sgmnam(iimps(i,j,1))(12:16),':', 350 + sgmnam(iimps(i,j,1))(6:10)
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H A D | dia_wthdr.F | 1 subroutine dia_wthdr(fmt,sgmnam,tag,isel,logw) argument 9 character*16 cwa,sgmnam(msa) 172 elemnt=sgmnam(i)(6:7) 173 name=sgmnam(i)(11:16)//':'//sgmnam(i)(1:5)//':'//sgmnam(i)(6:10)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/analyz/ |
H A D | ana_tag.F | 1 subroutine ana_tag(card,sgmnam,x) argument 11 character*16 sgmnam(nsa) 14 call ana_settag(card,sgmnam,byte_mb(i_tag),dbl_mb(i_val),x) 18 subroutine ana_settag(card,sgmnam,tag,val,x) argument 29 character*16 sgmnam(nsa) 68 read(sgmnam(i),'(a5,a5,i6)') cst,ct,it
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H A D | ana_wrtxyz.F | 1 subroutine ana_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, argument 10 character*16 sgmnam(msa) local 33 atom=sgmnam(i)(6:7) 51 atom=sgmnam(i)(6:7) 102 atom=sgmnam(i)(6:7) 120 atom=sgmnam(i)(6:7)
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H A D | ana_index.F | 1 subroutine ana_index(card,sgmnam,ia,ja) argument 12 character*16 sgmnam(nsa) 33 read(sgmnam(i)(12:16),'(i5)') k 35 if(sgmnam(i)(6:10).eq.atom(1:5)) then
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