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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dcando_sp.F161 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 …]
H A Dapi.doc13 ... 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 …]
H A Dint_l2e3c.F27 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))
H A Dint_2e2c.F22 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 …]
H A Dint_l1eall.F43 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dcando_sp.F161 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 …]
H A Dapi.doc13 ... 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 …]
H A Dint_l2e3c.F27 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))
H A Dint_2e2c.F22 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 …]
H A Dint_l1eall.F43 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))
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/
H A Dint1e.cc155 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 …]
H A Dint1e.h96 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,
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/
H A Dint1e.h95 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 …]
/dports/science/xtb/xtb-6.4.1/src/coulomb/
H A Dgaussian.f90298 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 …]
H A Dklopmanohno.f90378 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/
H A Dapi96 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/
H A Dapi96 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 …]
/dports/devel/erlang-jobs/jobs-0.7.2/src/
H A Djobs_sampler_history.erl24 -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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/
H A Dft_ao.c56 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 …]
H A Dfill_ints.c81 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 …]
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dcoulomb.f90453 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/
H A Dnr_direct.c67 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dfill_int2c.c51 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_t2pm.F38 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_t2pm.F38 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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