| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
| H A D | nwcsim_hf2.F | 2 subroutine nwcsim_hf2(ij_basis,i_sh,j_sh, argument
8 integer ij_basis ! basis for bra [in]
35 call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1,
36 S smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
40 write(6,'(a,2i10)') ' basis tags ',ij_basis,kl_basis
165 subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh, argument
171 integer ij_basis ! basis for bra [in]
193 call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1,
194 S smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/ |
| H A D | nwcsim_hf2.F | 2 subroutine nwcsim_hf2(ij_basis,i_sh,j_sh, argument
8 integer ij_basis ! basis for bra [in] local
35 call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1,
36 S smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
40 write(6,'(a,2i10)') ' basis tags ',ij_basis,kl_basis
165 subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh, argument
171 integer ij_basis ! basis for bra [in] local
193 call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1,
194 S smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/texas/ |
| H A D | test_calc2.f | 44 ij_basis=num_bas_ij
91 if(ij_basis.eq.kl_basis) then
122 if(ijsh.ge.klsh .OR. ij_basis.ne.kl_basis) then
135 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
157 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
385 ij_basis=num_bas_ij
449 if(ij_basis.eq.kl_basis) then
473 if(ijsh.ge.klsh .OR. ij_basis.ne.kl_basis) then
486 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
665 ij_basis=num_bas_ij
[all …]
|
| H A D | texas_hf.F | 1 subroutine texas_hf2_m(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart, argument
14 integer ij_basis, ish(*), jsh(*), kl_basis, ksh(*), lsh(*) local
40 call texas_hf2_m2(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart,
51 subroutine texas_hf2_m2(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart, argument
75 integer ij_basis, kl_basis local
117 if(ij_basis.eq.num_bas_1) go to 1001
118 if(ij_basis.eq.num_bas_2) go to 1001
119 if(ij_basis.eq.num_bas_3) go to 1001
125 write(6,*)' ij_basis handle :',ij_basis
1435 if(ij_basis.eq.num_bas_2) then
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/texas/ |
| H A D | test_calc2.f | 44 ij_basis=num_bas_ij
91 if(ij_basis.eq.kl_basis) then
122 if(ijsh.ge.klsh .OR. ij_basis.ne.kl_basis) then
135 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
157 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
385 ij_basis=num_bas_ij
449 if(ij_basis.eq.kl_basis) then
473 if(ijsh.ge.klsh .OR. ij_basis.ne.kl_basis) then
486 call texas_hf2_m(ij_basis,ics,jcs,kl_basis,kcs,lcs,
665 ij_basis=num_bas_ij
[all …]
|
| H A D | texas_hf.F | 1 subroutine texas_hf2_m(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart, argument
14 integer ij_basis, ish(*), jsh(*), kl_basis, ksh(*), lsh(*)
40 call texas_hf2_m2(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart,
51 subroutine texas_hf2_m2(ij_basis,ish,jsh,kl_basis,ksh,lsh,nquart,
75 integer ij_basis, kl_basis
117 if(ij_basis.eq.num_bas_1) go to 1001
118 if(ij_basis.eq.num_bas_2) go to 1001
119 if(ij_basis.eq.num_bas_3) go to 1001
125 write(6,*)' ij_basis handle :',ij_basis
1435 if(ij_basis.eq.num_bas_2) then
[all …]
|