/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | mull_pop.F | 15 integer iatom,ilo,ihi,nbf,max_at_bf2 39 max_at_bf2 = 0 44 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 46 max_at_bf2 = max_at_bf2*max_at_bf2 48 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 59 call mull_calc(basis,natoms, nshells,max_at_bf2,iga_PS, 79 Subroutine mull_calc(basis, natoms, nshells,max_at_bf2,iga_PS, argument 96 integer ifirst,ilast,nbf_at,max_at_bf2 100 double precision qatom(natoms),qshell(nshells),PSmat(max_at_bf2)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | mull_pop.F | 15 integer iatom,ilo,ihi,nbf,max_at_bf2 39 max_at_bf2 = 0 44 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 46 max_at_bf2 = max_at_bf2*max_at_bf2 48 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 59 call mull_calc(basis,natoms, nshells,max_at_bf2,iga_PS, 79 Subroutine mull_calc(basis, natoms, nshells,max_at_bf2,iga_PS, argument 96 integer ifirst,ilast,nbf_at,max_at_bf2 100 double precision qatom(natoms),qshell(nshells),PSmat(max_at_bf2)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dim_tabcd.F | 9 $ nmat, nq, nbf, max_at_bf, max_at_bf2, basis, 39 integer max_at_bf2 ! Unsure 105 call dfill(max_at_bf2, 0.0d0, TTmat, 1) 129 call dfill(max_at_bf2, 0.0d0, Tmat, 1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | dim_tabcd.F | 9 $ nmat, nq, nbf, max_at_bf, max_at_bf2, basis, 39 integer max_at_bf2 ! Unsure 105 call dfill(max_at_bf2, 0.0d0, TTmat, 1) 129 call dfill(max_at_bf2, 0.0d0, Tmat, 1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
H A D | fukui.F | 543 integer iatom,ilo,ihi,nbf,max_at_bf2 567 max_at_bf2 = 0 572 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 574 max_at_bf2 = max_at_bf2*max_at_bf2 576 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 587 call mull_calc_fuk(basis,natoms, nshells,max_at_bf2,iga_PS, 607 Subroutine mull_calc_fuk(basis, natoms, nshells,max_at_bf2,iga_PS, argument 623 integer ifirst,ilast,nbf_at,max_at_bf2 627 double precision qatom(natoms),qshell(nshells),PSmat(max_at_bf2)
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H A D | cdft_util.F | 214 integer iatom,ilo,ihi,nbf,max_at_bf2 238 max_at_bf2 = 0 243 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 245 max_at_bf2 = max_at_bf2*max_at_bf2 247 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 260 call mull_calc(basis,natoms, nshells,max_at_bf2,iga_PS,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
H A D | fukui.F | 543 integer iatom,ilo,ihi,nbf,max_at_bf2 567 max_at_bf2 = 0 572 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 574 max_at_bf2 = max_at_bf2*max_at_bf2 576 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 587 call mull_calc_fuk(basis,natoms, nshells,max_at_bf2,iga_PS, 607 Subroutine mull_calc_fuk(basis, natoms, nshells,max_at_bf2,iga_PS, argument 623 integer ifirst,ilast,nbf_at,max_at_bf2 627 double precision qatom(natoms),qshell(nshells),PSmat(max_at_bf2)
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H A D | cdft_util.F | 214 integer iatom,ilo,ihi,nbf,max_at_bf2 238 max_at_bf2 = 0 243 max_at_bf2 = max(max_at_bf2, ihi-ilo+1) 245 max_at_bf2 = max_at_bf2*max_at_bf2 247 if(.not.MA_Push_Get(mt_dbl,max_at_bf2,'PS',lPSmat,iPSmat)) 260 call mull_calc(basis,natoms, nshells,max_at_bf2,iga_PS,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/coulomb/ |
H A D | dft_getspm.F | 17 integer max_at_bf,max_at_bf2 83 max_at_bf2=max_at_bf*max_at_bf 85 if(.not.Ma_Push_Get(MT_Dbl,max_at_bf2,'local DM',lPmat,iPmat))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/coulomb/ |
H A D | dft_getspm.F | 17 integer max_at_bf,max_at_bf2 83 max_at_bf2=max_at_bf*max_at_bf 85 if(.not.Ma_Push_Get(MT_Dbl,max_at_bf2,'local DM',lPmat,iPmat))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
H A D | zora_tabcd_EFG.F | 19 I ipol, nq, nbf, max_at_bf, max_at_bf2, 44 integer max_at_bf2 ! [input] 297 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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H A D | zora_tabcd.F | 11 I ipol, nq, nbf, max_at_bf, max_at_bf2, 36 integer max_at_bf2 ! [input] 373 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
H A D | zora_tabcd_EFG.F | 19 I ipol, nq, nbf, max_at_bf, max_at_bf2, 44 integer max_at_bf2 ! [input] 297 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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H A D | zora_tabcd.F | 11 I ipol, nq, nbf, max_at_bf, max_at_bf2, 36 integer max_at_bf2 ! [input] 373 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_tabcd.F | 61 I ipol, nq, nbf, max_at_bf, max_at_bf2, 87 integer max_at_bf2 !< [Input] The maximum number of basis 498 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_tabcd.F | 61 I ipol, nq, nbf, max_at_bf, max_at_bf2, 87 integer max_at_bf2 !< [Input] The maximum number of basis 496 call dfill(max_at_bf2, 0.d0, TTmat, 1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/dftgrad/ |
H A D | dftg_gridv0.F | 94 & len_Cmat2, ncoef_max, max_at_bf2, nelem, 241 max_at_bf2 = max_at_bf*max_at_bf 339 lgthpmat=max_at_bf2
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/dftgrad/ |
H A D | dftg_gridv0.F | 94 & len_Cmat2, ncoef_max, max_at_bf2, nelem, 241 max_at_bf2 = max_at_bf*max_at_bf 339 lgthpmat=max_at_bf2
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