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Searched refs:max_at_bf2 (Results 1 – 18 of 18) sorted by relevance

/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dmull_pop.F15 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dmull_pop.F15 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddim_tabcd.F9 $ 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Ddim_tabcd.F9 $ 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/
H A Dfukui.F543 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)
H A Dcdft_util.F214 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/
H A Dfukui.F543 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)
H A Dcdft_util.F214 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/coulomb/
H A Ddft_getspm.F17 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/coulomb/
H A Ddft_getspm.F17 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/
H A Dzora_tabcd_EFG.F19 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)
H A Dzora_tabcd.F11 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/
H A Dzora_tabcd_EFG.F19 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)
H A Dzora_tabcd.F11 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_tabcd.F61 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_tabcd.F61 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/dftgrad/
H A Ddftg_gridv0.F94 & len_Cmat2, ncoef_max, max_at_bf2, nelem,
241 max_at_bf2 = max_at_bf*max_at_bf
339 lgthpmat=max_at_bf2
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/dftgrad/
H A Ddftg_gridv0.F94 & len_Cmat2, ncoef_max, max_at_bf2, nelem,
241 max_at_bf2 = max_at_bf*max_at_bf
339 lgthpmat=max_at_bf2