| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_prepare_mktop.F | 81 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu
311 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
343 + byte_mb(i_catm),matm,natmt,natt,nats))
372 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
463 mnon=max(1,(natmt-natm)*(natmt-natm))
471 if(.not.argos_prepare_nonbon(natm+1,natmt,int_mb(i_lbnd),mbnd,
513 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | argos_prep_mktop.F | 77 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu
307 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
339 + byte_mb(i_catm),matm,natmt,natt,nats))
368 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
456 mnon=max(1,(natmt-natm)*(natmt-natm))
464 if(.not.argos_prep_nonbon(natm+1,natmt,int_mb(i_lbnd),
506 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | argos_prep_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | argos_prepare_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | argos_prepare_mklist.F | 10 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
48 integer natmt,nbndt,nangt,ndiht,nimpt
931 natmt=natm
943 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
949 lseq(3,nseq+2)=natmt+1
|
| H A D | argos_prep_mklist.F | 10 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
47 integer natmt,nbndt,nangt,ndiht,nimpt
930 natmt=natm
942 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
948 lseq(3,nseq+2)=natmt+1
|
| H A D | argos_prepare_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt
|
| H A D | argos_prep_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
| H A D | pre_mktop.F | 73 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu
303 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
335 + byte_mb(i_catm),matm,natmt,natt,nats))
364 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
452 mnon=max(1,(natmt-natm)*(natmt-natm))
460 if(.not.pre_nonbon(natm+1,natmt,int_mb(i_lbnd),mbnd,nbnd+1,nbndt,
501 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | pre_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | pre_mklist.F | 9 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
46 integer natmt,nbndt,nangt,ndiht,nimpt
927 natmt=natm
939 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
945 lseq(3,nseq+2)=natmt+1
|
| H A D | pre_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prep_mktop.F | 77 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu local
307 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
339 + byte_mb(i_catm),matm,natmt,natt,nats))
368 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
456 mnon=max(1,(natmt-natm)*(natmt-natm))
464 if(.not.argos_prep_nonbon(natm+1,natmt,int_mb(i_lbnd),
506 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | argos_prepare_mktop.F | 81 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu
311 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
343 + byte_mb(i_catm),matm,natmt,natt,nats))
372 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
463 mnon=max(1,(natmt-natm)*(natmt-natm))
471 if(.not.argos_prepare_nonbon(natm+1,natmt,int_mb(i_lbnd),mbnd,
513 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | argos_prepare_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | argos_prep_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | argos_prepare_mklist.F | 10 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
48 integer natmt,nbndt,nangt,ndiht,nimpt
931 natmt=natm
943 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
949 lseq(3,nseq+2)=natmt+1
|
| H A D | argos_prep_mklist.F | 10 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
47 integer natmt,nbndt,nangt,ndiht,nimpt
930 natmt=natm
942 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
948 lseq(3,nseq+2)=natmt+1
|
| H A D | argos_prepare_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt local
|
| H A D | argos_prep_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
| H A D | pre_mktop.F | 73 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt,mqu
303 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
335 + byte_mb(i_catm),matm,natmt,natt,nats))
364 + int_mb(i_latm),byte_mb(i_catm),matm,natmt,
452 mnon=max(1,(natmt-natm)*(natmt-natm))
460 if(.not.pre_nonbon(natm+1,natmt,int_mb(i_lbnd),mbnd,nbnd+1,nbndt,
501 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol))
|
| H A D | pre_wrttop.F | 11 + natmt,nbndt,nangt,ndiht,nimpt,n3rdt,wcorr,slvnam,itopol)
53 integer natmt,nbndt,nangt,ndiht,nimpt,n3rdt
87 do 331 i=1,natmt
244 nbsg(29,1)=natmt-natm
261 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,
264 write(lfntop,1008) natmt-natm,nbndt-nbnd,nangt-nang,nd,
268 nbsg(1,1)=natmt-natm
270 nbsg(11,1)=(natmt-natm)*(natmt-natm-1)/2-(n3rdt-n3rd)-nnon
289 if(natmt.gt.natm) then
290 do 4 i=natm+1,natmt
|
| H A D | pre_mklist.F | 9 + natmt,nbndt,nangt,ndiht,nimpt,wcorr,
46 integer natmt,nbndt,nangt,ndiht,nimpt
927 natmt=natm
939 + filsgm,lfnmat,filmat,latm,catm,qatm,matm,natmt,
945 lseq(3,nseq+2)=natmt+1
|
| H A D | pre_atype.F | 5 + latmt,matmt,natmt,lbndt,mbndt,nbndt)
43 integer matm,matmt,mtyp,natmt
|