| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qhop/ |
| H A D | qhop_setup.F | 1 subroutine qhop_setup(lfnhdb,lfntop, argument
12 integer lfnhdb,lfntop,matm,natm,mseq,nseq,nparms,mparms
23 call qhop_setup2(lfnhdb,lfntop,
34 subroutine qhop_setup2(lfnhdb,lfntop, argument
353 read(lfnhdb,1003) (e12fxy(numpar+1,i),i=1,3)
355 read(lfnhdb,1004) (defe12(numpar+1,i),i=1,7)
357 read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6)
359 read(lfnhdb,1006) (tdsgl(numpar+1,i),i=1,6)
361 read(lfnhdb,1007) (tunnel(numpar+1,i),i=1,7)
363 read(lfnhdb,1008) (tstval(numpar+1,i),i=1,5)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qhop/ |
| H A D | qhop_setup.F | 1 subroutine qhop_setup(lfnhdb,lfntop, argument
12 integer lfnhdb,lfntop,matm,natm,mseq,nseq,nparms,mparms
23 call qhop_setup2(lfnhdb,lfntop,
34 subroutine qhop_setup2(lfnhdb,lfntop, argument
353 read(lfnhdb,1003) (e12fxy(numpar+1,i),i=1,3)
355 read(lfnhdb,1004) (defe12(numpar+1,i),i=1,7)
357 read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6)
359 read(lfnhdb,1006) (tdsgl(numpar+1,i),i=1,6)
361 read(lfnhdb,1007) (tunnel(numpar+1,i),i=1,7)
363 read(lfnhdb,1008) (tstval(numpar+1,i),i=1,5)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_prepare.F | 67 integer lfnhdb,lfnhop,lfnbsg
114 lfnhdb=30
309 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
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| H A D | argos_prepar.F | 67 integer lfnhdb,lfnhop,lfnbsg
114 lfnhdb=30
309 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
|
| H A D | argos_prepare_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
38 integer lfnhdb,lfnhop,lfnbsg
500 if(.not.argos_prepare_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | argos_prep_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
34 integer lfnhdb,lfnhop,lfnbsg
493 if(.not.argos_prep_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | argos_prep_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
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| H A D | argos_prepare_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
| H A D | prepar.F | 65 integer lfnhdb,lfnhop,lfnbsg
112 lfnhdb=30
307 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
|
| H A D | pre_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
30 integer lfnhdb,lfnhop,lfnbsg
488 if(.not.pre_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | pre_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
| H A D | prepar.F | 65 integer lfnhdb,lfnhop,lfnbsg
112 lfnhdb=30
307 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
|
| H A D | pre_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
30 integer lfnhdb,lfnhop,lfnbsg
488 if(.not.pre_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | pre_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prepare.F | 67 integer lfnhdb,lfnhop,lfnbsg
114 lfnhdb=30
309 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
|
| H A D | argos_prepar.F | 67 integer lfnhdb,lfnhop,lfnbsg
114 lfnhdb=30
309 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,ignore,slvnam,itopol,icomb))
|
| H A D | argos_prep_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
34 integer lfnhdb,lfnhop,lfnbsg local
493 if(.not.argos_prep_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | argos_prepare_mktop.F | 3 + lfnmod,filmod,lfnmat,lfnhdb,lfnhop,filhop,
38 integer lfnhdb,lfnhop,lfnbsg
500 if(.not.argos_prepare_wrttop(lfnout,title,lfntop,filtop,lfnhdb,
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| H A D | argos_prepare_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
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| H A D | argos_prep_wrttop.F | 2 + lfnhdb,lfnhop,filhop,lfnbsg,filbsg,
20 integer lfnout,lfntop,nparms,mparms,lfnhdb,lfnhop,lfnbsg,itopol
575 call qhop_setup(lfnhdb,lfntop,
|