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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_prep_quick_charge.F1 subroutine argos_prep_quick_charge(lfnout,lfnpar, argument
10 integer lfnout,lfnpar
32 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
35 read(lfnpar,1000,end=4,err=9999) card
42 read(lfnpar,1000,end=4,err=9999) card
55 close(unit=lfnpar)
H A Dargos_prepare_quick_charge.F1 subroutine argos_prepare_quick_charge(lfnout,lfnpar, argument
10 integer lfnout,lfnpar
32 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
35 read(lfnpar,1000,end=4,err=9999) card
42 read(lfnpar,1000,end=4,err=9999) card
55 close(unit=lfnpar)
H A Dargos_prep_ffield.F1 logical function argos_prep_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dargos_prepare_ffield.F1 logical function argos_prepare_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dargos_prepare_atype.F1 logical function argos_prepare_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dargos_prep_atype.F1 logical function argos_prep_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dargos_prepare_mkfrg.F1 logical function argos_prepare_mkfrg(irtdb,source,iunit,lfnpar,
52 integer iunit,lfnpar,lfnout
226 if(.not.argos_prepare_atype(lfnout,lfnpar,
254 if(.not.argos_prepare_charge(irtdb,lfnout,lfnpar,
259 if(.not.argos_prepare_charge(irtdb,lfnout,lfnpar,
H A Dargos_prep_mkfrg.F1 logical function argos_prep_mkfrg(irtdb,source,iunit,lfnpar,
50 integer iunit,lfnpar,lfnout
222 if(.not.argos_prep_atype(lfnout,lfnpar,
250 if(.not.argos_prep_charge(irtdb,lfnout,lfnpar,
255 if(.not.argos_prep_charge(irtdb,lfnout,lfnpar,
H A Dargos_prepare.F64 integer lfnpdb,lfnout,lfnfrg,lfnseq,lfnsgm,lfntop,lfnrst,lfnpar
102 lfnpar=18
292 + lfnpdb,filpdb,lfnseq,filseq,lfnpar,lfnfrg,lfnsgm,
308 + lfnseq,filseq,lfntop,filtop,lfnsgm,lfnpar,lfnmod,filmod,lfnmat,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_prep_quick_charge.F1 subroutine argos_prep_quick_charge(lfnout,lfnpar, argument
10 integer lfnout,lfnpar
32 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
35 read(lfnpar,1000,end=4,err=9999) card
42 read(lfnpar,1000,end=4,err=9999) card
55 close(unit=lfnpar)
H A Dargos_prepare_quick_charge.F1 subroutine argos_prepare_quick_charge(lfnout,lfnpar, argument
10 integer lfnout,lfnpar
32 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
35 read(lfnpar,1000,end=4,err=9999) card
42 read(lfnpar,1000,end=4,err=9999) card
55 close(unit=lfnpar)
H A Dargos_prep_ffield.F1 logical function argos_prep_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms local
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dargos_prepare_ffield.F1 logical function argos_prepare_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dargos_prepare_atype.F1 logical function argos_prepare_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout local
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dargos_prep_atype.F1 logical function argos_prep_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dargos_prep_mkfrg.F1 logical function argos_prep_mkfrg(irtdb,source,iunit,lfnpar,
50 integer iunit,lfnpar,lfnout
222 if(.not.argos_prep_atype(lfnout,lfnpar,
250 if(.not.argos_prep_charge(irtdb,lfnout,lfnpar,
255 if(.not.argos_prep_charge(irtdb,lfnout,lfnpar,
H A Dargos_prepare_mkfrg.F1 logical function argos_prepare_mkfrg(irtdb,source,iunit,lfnpar,
52 integer iunit,lfnpar,lfnout
226 if(.not.argos_prepare_atype(lfnout,lfnpar,
254 if(.not.argos_prepare_charge(irtdb,lfnout,lfnpar,
259 if(.not.argos_prepare_charge(irtdb,lfnout,lfnpar,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/
H A Dpre_ffield.F1 logical function pre_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dpre_charge.F1 logical function pre_charge(irtdb,lfnout,lfnpar,
35 integer irtdb,lfnout,lfnpar,jlo,ilo,ihi,jhi local
275 call pre_quick_charge(lfnout,lfnpar,
378 subroutine pre_quick_charge(lfnout,lfnpar, argument
387 integer lfnout,lfnpar local
409 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
412 read(lfnpar,1000,end=4,err=9999) card
419 read(lfnpar,1000,end=4,err=9999) card
432 close(unit=lfnpar)
H A Dpre_atype.F1 logical function pre_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dpre_mkfrg.F1 logical function pre_mkfrg(irtdb,source,iunit,lfnpar,
48 integer iunit,lfnpar,lfnout
219 if(.not.pre_atype(lfnout,lfnpar,
247 if(.not.pre_charge(irtdb,lfnout,lfnpar,
252 if(.not.pre_charge(irtdb,lfnout,lfnpar,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/
H A Dpre_ffield.F1 logical function pre_ffield(idir,lfnpar,filep,lfnout,
16 integer idir,lfnpar,lfnout,nparms,mparms
63 read(lfnpar,1000,err=9999,end=999) card
129 read(lfnpar,1000,end=999) card
243 read(lfnpar,1000,end=999) card
256 read(lfnpar,1004,err=9999) pt1,pt2
380 read(lfnpar,1000,end=999) card
424 read(lfnpar,1000,end=999) card
484 read(lfnpar,1000,end=999) card
542 read(lfnpar,1000,end=999) card
[all …]
H A Dpre_charge.F1 logical function pre_charge(irtdb,lfnout,lfnpar,
35 integer irtdb,lfnout,lfnpar,jlo,ilo,ihi,jhi
275 call pre_quick_charge(lfnout,lfnpar,
378 subroutine pre_quick_charge(lfnout,lfnpar, argument
387 integer lfnout,lfnpar
409 open(unit=lfnpar,file=filnam(1:len),status='old',form='formatted',
412 read(lfnpar,1000,end=4,err=9999) card
419 read(lfnpar,1000,end=4,err=9999) card
432 close(unit=lfnpar)
H A Dpre_atype.F1 logical function pre_atype(lfnout,lfnpar,
41 integer lfnpar,lfnout
272 open(unit=lfnpar,file=filnam(1:len),status='old',
275 read(lfnpar,1000,end=17,err=9999) card
282 read(lfnpar,1000,end=17,err=9999) card
290 read(lfnpar,1002) (itype(k,ntype),k=11,15)
291 read(lfnpar,1002) (itype(k,ntype),k=16,20)
295 close(unit=lfnpar)
H A Dpre_mkfrg.F1 logical function pre_mkfrg(irtdb,source,iunit,lfnpar,
48 integer iunit,lfnpar,lfnout
219 if(.not.pre_atype(lfnout,lfnpar,
247 if(.not.pre_charge(irtdb,lfnout,lfnpar,
252 if(.not.pre_charge(irtdb,lfnout,lfnpar,

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