/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/ |
H A D | sca_lab_mat.F | 1 Subroutine sca_lab_mat(basis_hand,isha,ishb, argument 8 integer basis_hand 25 if (.not. bas_cn2bfr( basis_hand, isha, ifirsta, ilasta)) then 28 if (.not. bas_cn2bfr( basis_hand, ishb, ifirstb, ilastb)) then 63 Subroutine sca_lab_mat3d(basis_hand,isha,ishb, argument 72 integer basis_hand 82 if (.not. bas_cn2bfr( basis_hand, isha, ifirsta, ilasta)) then 85 if (.not. bas_cn2bfr( basis_hand, ishb, ifirstb, ilastb)) then
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H A D | nbf_to_mbf.F | 1 Subroutine nbf_to_mbf(basis_hand, mbf, mcenters, argument 10 integer basis_hand 35 if (.not.bas_numcont(basis_hand, ncontrset)) 45 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 60 if (.not. bas_continfo(basis_hand, icset, l ,nprim, 67 if (.not.bas_get_exponent(basis_hand, icset, zprim))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/ |
H A D | sca_lab_mat.F | 1 Subroutine sca_lab_mat(basis_hand,isha,ishb, argument 8 integer basis_hand 25 if (.not. bas_cn2bfr( basis_hand, isha, ifirsta, ilasta)) then 28 if (.not. bas_cn2bfr( basis_hand, ishb, ifirstb, ilastb)) then 63 Subroutine sca_lab_mat3d(basis_hand,isha,ishb, argument 72 integer basis_hand 82 if (.not. bas_cn2bfr( basis_hand, isha, ifirsta, ilasta)) then 85 if (.not. bas_cn2bfr( basis_hand, ishb, ifirstb, ilastb)) then
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H A D | nbf_to_mbf.F | 1 Subroutine nbf_to_mbf(basis_hand, mbf, mcenters, argument 10 integer basis_hand 35 if (.not.bas_numcont(basis_hand, ncontrset)) 45 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 60 if (.not. bas_continfo(basis_hand, icset, l ,nprim, 67 if (.not.bas_get_exponent(basis_hand, icset, zprim))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | ga_get2eri.F | 164 subroutine dscat_arr(basis_hand,x0,x1,y0,y1,ata,atb, argument 169 integer basis_hand,ata,atb 178 if (.not. bas_ce2cnr( basis_hand, ata, sha0, sha1)) then 181 if (.not. bas_ce2cnr( basis_hand, atb, shb0, shb1)) then 189 if (.not. bas_cn2bfr(basis_hand, shb,b0,b1)) 193 if (.not. bas_cn2bfr(basis_hand, sha,a0,a1)) 206 subroutine dscat_arr2(basis_hand,x0,x1,y0,y1,ata,atb,shb, argument 211 integer basis_hand,ata,atb 221 if (.not. bas_ce2cnr( basis_hand, ata, sha0, sha1)) then 228 if (.not. bas_cn2bfr(basis_hand, shb,b0,b1)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | ga_get2eri.F | 164 subroutine dscat_arr(basis_hand,x0,x1,y0,y1,ata,atb, argument 169 integer basis_hand,ata,atb 178 if (.not. bas_ce2cnr( basis_hand, ata, sha0, sha1)) then 181 if (.not. bas_ce2cnr( basis_hand, atb, shb0, shb1)) then 189 if (.not. bas_cn2bfr(basis_hand, shb,b0,b1)) 193 if (.not. bas_cn2bfr(basis_hand, sha,a0,a1)) 206 subroutine dscat_arr2(basis_hand,x0,x1,y0,y1,ata,atb,shb, argument 211 integer basis_hand,ata,atb 221 if (.not. bas_ce2cnr( basis_hand, ata, sha0, sha1)) then 228 if (.not. bas_cn2bfr(basis_hand, shb,b0,b1)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dim_grid_quadv0b.F | 183 integer function dim_grid_nbfm(basis_hand, mcenters, 193 integer basis_hand 254 if(.not.bas_ce2bfr(basis_hand, ictr, ibflo, ibfhi)) 270 if (.not. bas_continfo(basis_hand, icset, l ,nprim, 275 if (.not.bas_get_exponent(basis_hand, icset, zprim)) 316 Subroutine dim_make_basis_info(basis_hand, bas_cent_info, argument 324 integer basis_hand ! [input] 336 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 347 if (.not. bas_cn2bfr(basis_hand, icset, ifirst, ilast)) 350 if (.not. bas_continfo(basis_hand, icset, l, nprim,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | dim_grid_quadv0b.F | 183 integer function dim_grid_nbfm(basis_hand, mcenters, 193 integer basis_hand 254 if(.not.bas_ce2bfr(basis_hand, ictr, ibflo, ibfhi)) 270 if (.not. bas_continfo(basis_hand, icset, l ,nprim, 275 if (.not.bas_get_exponent(basis_hand, icset, zprim)) 316 Subroutine dim_make_basis_info(basis_hand, bas_cent_info, argument 324 integer basis_hand ! [input] 336 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 347 if (.not. bas_cn2bfr(basis_hand, icset, ifirst, ilast)) 350 if (.not. bas_continfo(basis_hand, icset, l, nprim,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/ |
H A D | grid_xcfit.F | 156 Subroutine oldnbf_to_mbf(basis_hand, rq0, mbf, mcenters, argument 165 integer basis_hand 192 if (.not.bas_numcont(basis_hand, ncontrset)) 203 if (.not.bas_cn2ce(basis_hand, icset, ictr)) 208 if (.not.bas_continfo(basis_hand, icset, 220 if (.not.bas_get_exponent(basis_hand, icset, zprim))
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H A D | grid_quadv0b.F | 840 integer function grid_nbfm(basis_hand, mcenters, 850 integer basis_hand 893 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 911 if(.not.bas_ce2bfr(basis_hand, ictr, ibflo, ibfhi)) 929 if (.not. bas_continfo(basis_hand, icset, l_in ,nprim, 944 if (.not.bas_get_exponent(basis_hand, icset, zprim)) 999 Subroutine xc_make_basis_info(basis_hand, bas_cent_info, argument 1007 integer basis_hand !< [Input] The basis set handle 1035 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 1046 if (.not. bas_cn2bfr(basis_hand, icset, ifirst, ilast)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/ |
H A D | grid_xcfit.F | 156 Subroutine oldnbf_to_mbf(basis_hand, rq0, mbf, mcenters, argument 165 integer basis_hand 192 if (.not.bas_numcont(basis_hand, ncontrset)) 203 if (.not.bas_cn2ce(basis_hand, icset, ictr)) 208 if (.not.bas_continfo(basis_hand, icset, 220 if (.not.bas_get_exponent(basis_hand, icset, zprim))
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H A D | grid_quadv0b.F | 837 integer function grid_nbfm(basis_hand, mcenters, 847 integer basis_hand 890 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 908 if(.not.bas_ce2bfr(basis_hand, ictr, ibflo, ibfhi)) 926 if (.not. bas_continfo(basis_hand, icset, l_in ,nprim, 941 if (.not.bas_get_exponent(basis_hand, icset, zprim)) 996 Subroutine xc_make_basis_info(basis_hand, bas_cent_info, argument 1004 integer basis_hand !< [Input] The basis set handle 1032 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 1043 if (.not. bas_cn2bfr(basis_hand, icset, ifirst, ilast)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/web/support/ |
H A D | gridbq.patch | 91 integer function grid_nbfm(basis_hand, mcenters, 101 integer function grid_nbfm(basis_hand, mcenters, 127 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 132 Subroutine xc_make_basis_info(basis_hand, bas_cent_info, 140 Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
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/dports/science/nwchem-data/nwchem-7.0.2-release/web/support/ |
H A D | gridbq.patch | 91 integer function grid_nbfm(basis_hand, mcenters, 101 integer function grid_nbfm(basis_hand, mcenters, 127 if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2)) 132 Subroutine xc_make_basis_info(basis_hand, bas_cent_info, 140 Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 17 subroutine xc_eval_basis(basis_hand, maxder, chi, d1chi, d2chi, argument 34 integer basis_hand !< [Input] basis set handle 141 spherical = bas_is_spherical(basis_hand) 161 if( .not. bas_ncontr_cn_max(basis_hand,MXcont) )then 164 if( .not. bas_nprim_cn_max(basis_hand,MXprim) )then 167 if( .not. bas_high_angular(basis_hand,MXang) )then 293 LResult = bas_get_exponent(basis_hand,icset,dbl_mb(izprim)) 294 LResult = bas_get_coeff(basis_hand,icset,dbl_mb(iccoef))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 17 subroutine xc_eval_basis(basis_hand, maxder, chi, d1chi, d2chi, argument 34 integer basis_hand !< [Input] basis set handle 141 spherical = bas_is_spherical(basis_hand) 161 if( .not. bas_ncontr_cn_max(basis_hand,MXcont) )then 164 if( .not. bas_nprim_cn_max(basis_hand,MXprim) )then 167 if( .not. bas_high_angular(basis_hand,MXang) )then 293 LResult = bas_get_exponent(basis_hand,icset,dbl_mb(izprim)) 294 LResult = bas_get_coeff(basis_hand,icset,dbl_mb(iccoef))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
H A D | basis.F | 4779 Logical function bas_ncontr_cn_max( basis_hand, ncontr_max ) 4789 integer basis_hand !< [Input] the basis set handle local 4797 LResult = LResult .and. bas_numcont(basis_hand, numcontset) 4805 & bas_continfo( basis_hand, icontset, itype, nprimo,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
H A D | basis.F | 4780 Logical function bas_ncontr_cn_max( basis_hand, ncontr_max ) 4790 integer basis_hand !< [Input] the basis set handle 4798 LResult = LResult .and. bas_numcont(basis_hand, numcontset) 4806 & bas_continfo( basis_hand, icontset, itype, nprimo,
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