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

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/
H A Dsca_lab_mat.F1 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
H A Dnbf_to_mbf.F1 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/
H A Dsca_lab_mat.F1 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
H A Dnbf_to_mbf.F1 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dga_get2eri.F164 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dga_get2eri.F164 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddim_grid_quadv0b.F183 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Ddim_grid_quadv0b.F183 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/
H A Dgrid_xcfit.F156 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))
H A Dgrid_quadv0b.F840 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/
H A Dgrid_xcfit.F156 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))
H A Dgrid_quadv0b.F837 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/web/support/
H A Dgridbq.patch91 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/web/support/
H A Dgridbq.patch91 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_eval_basis.F17 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_eval_basis.F17 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/
H A Dbasis.F4779 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/
H A Dbasis.F4780 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,