/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | cando_sp.F | 161 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 171 if (jsh.gt.0) then 328 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 338 if (jsh.gt.0) then 402 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 412 if (jsh.gt.0) then 474 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 486 if (jsh.gt.0) then 853 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 865 if (jsh.gt.0) then [all …]
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H A D | api.doc | 13 ... eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 15 . int_l2e4c(bra_basis, ish, jsh, ket_basis, ksh, lsh, zerotol, 19 . int_1eke (i_basis, ish, j_basis, jsh, lscr, scr, lke, Ke) 20 . int_1epe (i_basis, ish, j_basis, jsh, lscr, scr, lpe, Pe) 21 . int_1eov (i_basis, ish, j_basis, jsh, lscr, scr, lov, Ov) 22 . int_1eh1 (i_basis, ish, j_basis, jsh, lscr, scr, lh1, H1) 23 . int_1eall(i_basis, ish, j_basis, jsh, lscr, scr, lstv, S, T, V) 35 ... eri = <bra_g(ish)|ket_g(jsh).ket_g(ksh)> 41 ... eri = <bra_g(ish)|ket_g(jsh)> 47 ... one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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H A D | int_l2e3c.F | 27 subroutine int_l2e3c(brain, ish, ketin, jsh, ksh, argument 56 integer jsh !< [Input] shell/contraction index 79 shells_ok = shells_ok .and. int_chk_sh(ketin,jsh) 87 shells_ok = jsh.ge.ksh 93 write(luout,*)' jsh:',jsh 105 numint = int_nint_cart(brain,ish,ketin,jsh,ketin,ksh,0,0) 107 call int_2e3c(brain,ish,ketin,jsh,ksh, 114 do 00200 j = (sf_ibs_cn2bfr(1,jsh,ket)), 115 & (sf_ibs_cn2bfr(2,jsh,ket))
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H A D | int_2e2c.F | 22 subroutine int_2e2c(brain, ish, ketin, jsh, argument 68 integer jsh !< [Input] shell/contraction index local 114 shells_ok = shells_ok .and. int_chk_sh(ketin,jsh) 146 q_cent = (sf_ibs_cn2ce(jsh,ket)) 152 ucont = (sf_ibs_cn2ucn(jsh,ket)) 158 status_nw = cando_nw(brain,ish,0).and.cando_nw(ketin,jsh,0) 174 & ketin,jsh,coords(1,q_cent,q_geom), 189 txs_j = jsh 210 ucont = (sf_ibs_cn2ucn(jsh,ket)) 234 & ket,jsh, [all …]
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H A D | int_l1eall.F | 43 subroutine int_l1eall(i_basis, ish, j_basis, jsh, zerotol, argument 67 integer jsh !< [Input] j shell/contraction 90 shells_ok = shells_ok .and. int_chk_sh(j_basis,jsh) 98 if (.not.(ijbas.and.ish.ge.jsh)) then 101 write(luout,*)' jsh = ',jsh 115 numint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0, 0,0) 120 call int_1eall(i_basis,ish,j_basis,jsh, 128 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 129 & (sf_ibs_cn2bfr(2,jsh,jbas))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | cando_sp.F | 161 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 171 if (jsh.gt.0) then 328 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 338 if (jsh.gt.0) then 402 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 412 if (jsh.gt.0) then 474 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 486 if (jsh.gt.0) then 853 if (jsh.lt.0 .or. jsh.gt.ncont_tot_gb(basis)) 865 if (jsh.gt.0) then [all …]
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H A D | api.doc | 13 ... eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 15 . int_l2e4c(bra_basis, ish, jsh, ket_basis, ksh, lsh, zerotol, 19 . int_1eke (i_basis, ish, j_basis, jsh, lscr, scr, lke, Ke) 20 . int_1epe (i_basis, ish, j_basis, jsh, lscr, scr, lpe, Pe) 21 . int_1eov (i_basis, ish, j_basis, jsh, lscr, scr, lov, Ov) 22 . int_1eh1 (i_basis, ish, j_basis, jsh, lscr, scr, lh1, H1) 23 . int_1eall(i_basis, ish, j_basis, jsh, lscr, scr, lstv, S, T, V) 35 ... eri = <bra_g(ish)|ket_g(jsh).ket_g(ksh)> 41 ... eri = <bra_g(ish)|ket_g(jsh)> 47 ... one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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H A D | int_l2e3c.F | 27 subroutine int_l2e3c(brain, ish, ketin, jsh, ksh, argument 56 integer jsh !< [Input] shell/contraction index 79 shells_ok = shells_ok .and. int_chk_sh(ketin,jsh) 87 shells_ok = jsh.ge.ksh 93 write(luout,*)' jsh:',jsh 105 numint = int_nint_cart(brain,ish,ketin,jsh,ketin,ksh,0,0) 107 call int_2e3c(brain,ish,ketin,jsh,ksh, 114 do 00200 j = (sf_ibs_cn2bfr(1,jsh,ket)), 115 & (sf_ibs_cn2bfr(2,jsh,ket))
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H A D | int_2e2c.F | 22 subroutine int_2e2c(brain, ish, ketin, jsh, argument 68 integer jsh !< [Input] shell/contraction index 114 shells_ok = shells_ok .and. int_chk_sh(ketin,jsh) 146 q_cent = (sf_ibs_cn2ce(jsh,ket)) 152 ucont = (sf_ibs_cn2ucn(jsh,ket)) 158 status_nw = cando_nw(brain,ish,0).and.cando_nw(ketin,jsh,0) 174 & ketin,jsh,coords(1,q_cent,q_geom), 189 txs_j = jsh 210 ucont = (sf_ibs_cn2ucn(jsh,ket)) 234 & ket,jsh, [all …]
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H A D | int_l1eall.F | 43 subroutine int_l1eall(i_basis, ish, j_basis, jsh, zerotol, argument 67 integer jsh !< [Input] j shell/contraction 90 shells_ok = shells_ok .and. int_chk_sh(j_basis,jsh) 98 if (.not.(ijbas.and.ish.ge.jsh)) then 101 write(luout,*)' jsh = ',jsh 115 numint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0, 0,0) 120 call int_1eall(i_basis,ish,j_basis,jsh, 128 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 129 & (sf_ibs_cn2bfr(2,jsh,jbas))
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/ |
H A D | int1e.cc | 155 Int1eCCA::overlap( int ish, int jsh ) in overlap() argument 159 overlap_ptr_->compute( ish, jsh, 0, cca_dc_ ); in overlap() 167 Int1eCCA::overlap_1der(int ish, int jsh, in overlap_1der() argument 179 Int1eCCA::kinetic( int ish, int jsh ) in kinetic() argument 191 Int1eCCA::kinetic_1der(int ish, int jsh, in kinetic_1der() argument 204 Int1eCCA::nuclear( int ish, int jsh ) in nuclear() argument 216 Int1eCCA::nuclear_1der(int ish, int jsh, in nuclear_1der() argument 228 Int1eCCA::hcore( int ish, int jsh ) in hcore() argument 232 hcore_ptr_->compute( ish, jsh, 0, cca_dc_ ); in hcore() 240 Int1eCCA::hcore_1der(int ish, int jsh, in hcore_1der() argument [all …]
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H A D | int1e.h | 96 void overlap(int ish, int jsh); 97 void overlap_1der(int ish, int jsh, 99 void kinetic(int ish, int jsh); 100 void kinetic_1der(int ish, int jsh, 102 void nuclear(int ish, int jsh); 103 void nuclear_1der(int ish, int jsh, 105 void hcore(int ish, int jsh); 106 void hcore_1der(int ish, int jsh,
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
H A D | int1e.h | 95 double *buff, int ish, int jsh, 100 double *buff, int ish, int jsh, 239 void kinetic(int ish, int jsh); 241 void nuclear(int ish, int jsh); 242 void overlap(int ish, int jsh); 243 void hcore(int ish, int jsh); 245 void point_charge(int ish, int jsh, 248 void dipole(int ish, int jsh, 251 void hcore_1der(int ish, int jsh, 253 void kinetic_1der(int ish, int jsh, [all …]
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/dports/science/xtb/xtb-6.4.1/src/coulomb/ |
H A D | gaussian.f90 | 298 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 299 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 307 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 308 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 319 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + 2.0_wp/sqrtpi*gij 320 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + 2.0_wp/sqrtpi*gij 438 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 440 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) 527 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 529 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) [all …]
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H A D | klopmanohno.f90 | 378 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 379 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 387 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 388 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 399 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + gij 400 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + gij 527 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 529 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) 623 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 625 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/ |
H A D | api | 96 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 97 int_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, lscr, 99 lab_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, zerotol, 103 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh)> 109 eri = <bra_g(ish)|ket_g(jsh)> 110 int_two_2 (bra_basis, ket_basis, ish, jsh, lscr, scr, eri) 115 int_one_ke_basic (i_basis, j_basis, ish, jsh, lscr, scr, T) 116 int_one_pe_basic (i_basis, j_basis, ish, jsh, lscr, scr, V) 117 int_one_ov_basic (i_basis, j_basis, ish, jsh, lscr, scr, S) 126 one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/ |
H A D | api | 96 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 97 int_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, lscr, 99 lab_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, zerotol, 103 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh)> 109 eri = <bra_g(ish)|ket_g(jsh)> 110 int_two_2 (bra_basis, ket_basis, ish, jsh, lscr, scr, eri) 115 int_one_ke_basic (i_basis, j_basis, ish, jsh, lscr, scr, T) 116 int_one_pe_basic (i_basis, j_basis, ish, jsh, lscr, scr, V) 117 int_one_ov_basic (i_basis, j_basis, ish, jsh, lscr, scr, S) 126 one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/devel/erlang-jobs/jobs-0.7.2/src/ |
H A D | jobs_sampler_history.erl | 24 -record(jsh, {max_length, record 29 #jsh{max_length = Length}. 32 add(Entry, #jsh{length = L, 36 add(Entry, #jsh{} = R) -> 40 do_add(Item, #jsh{length = L, history = H} = R) -> 43 drop(#jsh{length = 0} = R) -> 45 drop(#jsh{length = L, history = H} = R) -> 46 R#jsh{length = L-1, history = queue:drop(H)}. 56 #jsh{max_length = MaxL, 60 to_list(#jsh{history = Q}) -> [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
H A D | ft_ao.c | 56 jsh += jsh0; in _ft_fill_k() 59 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _ft_fill_k() 124 jsh += jsh0; in _ft_fill_nk1() 127 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _ft_fill_nk1() 185 jsh += jsh0; in _ft_bvk_k() 188 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _ft_bvk_k() 257 jsh += jsh0; in _ft_bvk_nk1() 260 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _ft_bvk_nk1() 319 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort_s1() 357 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort_s2_igtj() [all …]
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H A D | fill_ints.c | 81 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_kks1() 146 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _nr3c_fill_kk() 268 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_kks2_igtj() 361 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_ks1() 422 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _nr3c_fill_k() 525 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_ks2_igtj() 576 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_ks2_ieqj() 653 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_gs1() 699 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in _nr3c_fill_g() 785 const int dj = ao_loc[jsh+1] - ao_loc[jsh]; in sort3c_gs2_igtj() [all …]
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | coulomb.f90 | 453 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 454 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 460 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 461 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 568 djdr(:, iat, jj+jsh) = djdr(:, iat, jj+jsh) - dG*qvec(ii+ish) 570 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 572 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) 645 djdr(:, iat, jj+jsh) = djdr(:, iat, jj+jsh) - dG*qvec(ii+ish) 647 djdtr(:, jj+jsh) = djdtr(:, jj+jsh) + dG*qvec(ii+ish) 649 djdL(:, :, jj+jsh) = djdL(:, :, jj+jsh) + dS*qvec(ii+ish) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/ |
H A D | nr_direct.c | 67 shls[1] = jsh; \ 74 j0 = ao_loc[jsh] - joff; \ 99 for (jsh = jsh0; jsh < jsh1; jsh++) { in CVHFdot_nrs1() 119 for (jsh = jsh0; jsh <= ish; jsh++) { in CVHFdot_nrs2ij() 141 for (jsh = jsh0; jsh < jsh1; jsh++) { in CVHFdot_nrs2kl() 168 for (jsh = jsh0; jsh <= ish; jsh++) { in CVHFdot_nrs4() 196 for (jsh = jsh0; jsh < MIN(jsh1, ish+1); jsh++) { in CVHFdot_nrs8() 267 for (jsh = jsh0; jsh < jsh1; jsh++) { in allocate_and_reorder_dm() 308 int i, j, ish, jsh; in assemble_v() local 314 for (jsh = jsh0; jsh < jsh1; jsh++) { in assemble_v() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | fill_int2c.c | 51 int ish, jsh, ij, i0, j0; in GTOint2c() local 57 jsh = ij % njsh; in GTOint2c() 58 if (hermi != PLAIN && ish > jsh) { in GTOint2c() 64 jsh += jsh0; in GTOint2c() 66 shls[1] = jsh; in GTOint2c() 68 j0 = ao_loc[jsh] - ao_loc[jsh0]; in GTOint2c() 100 int ish, jsh, ij, i0, j0; in GTOint2c_spinor() local 106 jsh = ij % njsh; in GTOint2c_spinor() 112 jsh += jsh0; in GTOint2c_spinor() 114 shls[1] = jsh; in GTOint2c_spinor() [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
H A D | ccsd_t2pm.F | 38 do jsh=1,ish 44 if (ish.eq.jsh)ymax=x 241 do jsh=1,ish 355 do jsh=1,nsh 416 nfj=shinf(jsh,1) 417 jlo=shinf(jsh,2) 418 jhi=shinf(jsh,3) 462 ad1=offsh(jsh,lsh,1) 519 nfj=shinf(jsh,1) 520 jlo=shinf(jsh,2) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
H A D | ccsd_t2pm.F | 38 do jsh=1,ish 44 if (ish.eq.jsh)ymax=x 241 do jsh=1,ish 355 do jsh=1,nsh 416 nfj=shinf(jsh,1) 417 jlo=shinf(jsh,2) 418 jhi=shinf(jsh,3) 462 ad1=offsh(jsh,lsh,1) 519 nfj=shinf(jsh,1) 520 jlo=shinf(jsh,2) [all …]
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