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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D30-ao_integrals.py39 eri = mydf.get_eri() variable
56 eri = mydf.get_eri((ki,kj,kk,kl)) variable
64 eri = mydf.get_eri((ki,kj,kk,kl)) variable
74 eri = numpy.dot(eri_3d.T, eri_3d) variable
80 eri = numpy.dot(eri_3d.T, eri_3d) variable
101 eri = numpy.einsum('Lpq,Lrs->pqrs', eri_3d_kpts[0][3], eri_3d_kpts[3][0]) variable
140 eri = numpy.einsum('Lpq,Lrs->pqrs', Lpq_kpts[0][3], Lrs_kpts[0][3][3]) variable
H A D30-mo_integrals.py31 eri = mf.with_df.ao2mo(mf.mo_coeff) variable
36 eri = ao2mo.restore(8, eri, mf.mo_coeff.shape[1]) variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/
H A Dnr_incore.c32 void CVHFics8_ij_s2kl_o0(double *eri, double *dm, double *vj, in CVHFics8_ij_s2kl_o0()
66 void CVHFics4_ij_s2kl_o0(double *eri, double *dm, double *vj, in CVHFics4_ij_s2kl_o0()
107 void CVHFics8_jk_s1il_o0(double *eri, double *dm, double *vk, in CVHFics8_jk_s1il_o0()
382 void CVHFics8_ij_s2kl(double *eri, double *dm, double *vj, in CVHFics8_ij_s2kl()
413 void CVHFics8_jk_s1il(double *eri, double *dm, double *vk, in CVHFics8_jk_s1il()
422 void CVHFics8_jk_s2il(double *eri, double *dm, double *vk, in CVHFics8_jk_s2il()
433 void CVHFics4_jk_s1il(double *eri, double *dm, double *vk, in CVHFics4_jk_s1il()
438 void CVHFics4_il_s1jk(double *eri, double *dm, double *vk, in CVHFics4_il_s1jk()
446 void CVHFics4_jk_s2il(double *eri, double *dm, double *vk, in CVHFics4_jk_s2il()
451 void CVHFics4_il_s2jk(double *eri, double *dm, double *vk, in CVHFics4_il_s2jk()
[all …]
H A Drha_direct_dot.c62 void CVHFrha1_ji_s1kl(double complex *eri, in CVHFrha1_ji_s1kl()
71 void CVHFrha1_lk_s1ij(double complex *eri, in CVHFrha1_lk_s1ij()
80 void CVHFrha1_jk_s1il(double complex *eri, in CVHFrha1_jk_s1il()
88 void CVHFrha1_li_s1kj(double complex *eri, in CVHFrha1_li_s1kj()
97 void CVHFrha2ij_ji_s1kl(double complex *eri, in CVHFrha2ij_ji_s1kl()
105 void CVHFrha2ij_lk_s2ij(double complex *eri, in CVHFrha2ij_lk_s2ij()
114 void CVHFrha2ij_jk_s1il(double complex *eri, in CVHFrha2ij_jk_s1il()
246 void CVHFrha4_ji_s2kl(double complex *eri, in CVHFrha4_ji_s2kl()
256 void CVHFrha4_lk_s2ij(double complex *eri, in CVHFrha4_lk_s2ij()
267 void CVHFrha4_jk_s1il(double complex *eri, in CVHFrha4_jk_s1il()
[all …]
H A Drah_direct_dot.c64 void CVHFrah1_ji_s1kl(double complex *eri, in CVHFrah1_ji_s1kl()
73 void CVHFrah1_lk_s1ij(double complex *eri, in CVHFrah1_lk_s1ij()
82 void CVHFrah1_jk_s1il(double complex *eri, in CVHFrah1_jk_s1il()
90 void CVHFrah1_li_s1kj(double complex *eri, in CVHFrah1_li_s1kj()
99 void CVHFrah2kl_ji_s2kl(double complex *eri, in CVHFrah2kl_ji_s2kl()
107 void CVHFrah2kl_lk_s1ij(double complex *eri, in CVHFrah2kl_lk_s1ij()
116 void CVHFrah2kl_jk_s1il(double complex *eri, in CVHFrah2kl_jk_s1il()
249 void CVHFrah4_ji_s2kl(double complex *eri, in CVHFrah4_ji_s2kl()
259 void CVHFrah4_lk_s2ij(double complex *eri, in CVHFrah4_lk_s2ij()
270 void CVHFrah4_jk_s1il(double complex *eri, in CVHFrah4_jk_s1il()
[all …]
H A Dnr_direct_dot.c141 static void nrs1_ji_s1kl(double *eri, double *dm, JKArray *out, int *shls, in nrs1_ji_s1kl()
166 static void nrs1_ji_s2kl(double *eri, double *dm, JKArray *out, int *shls, in nrs1_ji_s2kl()
177 static void nrs1_lk_s1ij(double *eri, double *dm, JKArray *out, int *shls, in nrs1_lk_s1ij()
208 static void nrs1_lk_s2ij(double *eri, double *dm, JKArray *out, int *shls, in nrs1_lk_s2ij()
219 static void nrs1_jk_s1il(double *eri, double *dm, JKArray *out, int *shls, in nrs1_jk_s1il()
268 static void nrs1_jk_s2il(double *eri, double *dm, JKArray *out, int *shls, in nrs1_jk_s2il()
279 static void nrs1_kj_s2il(double *eri, double *dm, JKArray *out, int *shls, in nrs1_kj_s2il()
290 static void nrs1_li_s2kj(double *eri, double *dm, JKArray *out, int *shls, in nrs1_li_s2kj()
666 static void nrs4_ji_s1kl(double *eri, double *dm, JKArray *out, int *shls, in nrs4_ji_s1kl()
708 static void nrs4_ji_s2kl(double *eri, double *dm, JKArray *out, int *shls, in nrs4_ji_s2kl()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Dselected_ci_spin0.py28 def contract_2e(eri, civec_strs, norb, nelec, link_index=None): argument
76 def enlarge_space(myci, civec_strs, eri, norb, nelec): argument
120 def make_hdiag(h1e, eri, ci_strs, norb, nelec): argument
127 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
148 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, **kwargs): argument
159 def make_hdiag(self, h1e, eri, ci_strs, norb, nelec): argument
194 eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False) variable
195 eri = eri.reshape(norb,norb,norb,norb) variable
H A Ddirect_nosym.py73 def contract_2e(eri, fcivec, norb, nelec, link_index=None): argument
116 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
129 def energy(h1e, eri, fcivec, norb, nelec, link_index=None): argument
146 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None): argument
149 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
152 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
238 eri = ao2mo.incore.general(m._eri, (m.mo_coeff,)*4, compact=False) variable
239 eri = eri.reshape(norb,norb,norb,norb) variable
H A Dfci_slow.py46 def contract_2e(eri, fcivec, norb, nelec, opt=None): argument
129 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
143 def make_hdiag(h1e, eri, norb, nelec, opt=None): argument
165 def kernel(h1e, eri, norb, nelec, ecore=0): argument
257 eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False) variable
258 eri = eri.reshape(norb,norb,norb,norb) variable
H A Ddirect_uhf.py75 def contract_2e(eri, fcivec, norb, nelec, link_index=None): argument
125 def make_hdiag(h1e, eri, norb, nelec): argument
160 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
182 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument
223 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
231 def energy(h1e, eri, fcivec, norb, nelec, link_index=None): argument
264 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
267 def make_hdiag(self, h1e, eri, norb, nelec): argument
270 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
276 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, **kwargs): argument
[all …]
H A Dselected_ci_spin0_symm.py31 def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None): argument
85 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
106 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, argument
117 def make_hdiag(self, h1e, eri, ci_strs, norb, nelec): argument
146 eri = ao2mo.incore.full(m._eri, m.mo_coeff) variable
H A Dselected_ci_slow.py26 def contract_2e(eri, civec_strs, norb, nelec, link_index=None): argument
118 def enlarge_space(myci, civec_strs, eri, norb, nelec): argument
262 def kernel(h1e, eri, norb, nelec, ecore=0, verbose=logger.NOTE): argument
445 eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False) variable
446 eri = eri.reshape(norb,norb,norb,norb) variable
H A Ddirect_spin1_symm.py63 def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0): argument
135 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
172 def energy(h1e, eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0): argument
234 def reorder_eri(eri, norb, orbsym): argument
308 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
312 def make_hdiag(self, h1e, eri, norb, nelec): argument
316 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
324 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, argument
384 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
431 eri = ao2mo.incore.full(m._eri, m.mo_coeff) variable
[all …]
H A Ddirect_spin0_symm.py65 def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0): argument
110 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
152 def energy(h1e, eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0): argument
214 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
217 def make_hdiag(self, h1e, eri, norb, nelec): argument
220 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
226 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, argument
254 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
300 eri = ao2mo.incore.full(m._eri, m.mo_coeff) variable
326 eri = ao2mo.incore.full(m._eri, m.mo_coeff) variable
H A Dselected_ci_symm.py32 def reorder4irrep(eri, norb, link_index, orbsym, offdiag=0): argument
55 def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None): argument
123 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
144 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, argument
208 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
258 eri = (numpy.random.random(nn*(nn+1)//2)-.2)**3 variable
282 eri = ao2mo.incore.full(m._eri, m.mo_coeff) variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/
H A Dradc_ao2mo.py84 def save_occ_frac(p0, p1, eri): argument
89 def save_vir_frac(p0, p1, eri): argument
260 def unpack_eri_1(eri, norb): argument
286 def unpack_eri_2(eri, norb): argument
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/
H A Dtest_proxy.py15 """Compare this (molecular proxy) vs reference (pyscf)."""
28 cls.model_rks = model_rks = RKS(mol)
116 space,
117 eri.nocc_full,
143 cls.td_model_rhf = td_model_rhf = TDHF(model_rhf)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Daddons.py33 def __init__(self, eri, dataname='eri_mo'): argument
60 def restore(symmetry, eri, norb, tao=None): argument
190 def _convert(origsym, targetsym, eri, norb): argument
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/
H A Dragf2.py38 def kernel(agf2, eri=None, gf=None, se=None, verbose=None, dump_chk=True): argument
120 def build_se_part(agf2, eri, gf_occ, gf_vir, os_factor=1.0, ss_factor=1.0): argument
184 def get_jk(agf2, eri, rdm1, with_j=True, with_k=True): argument
244 def get_fock(agf2, eri, gf=None, rdm1=None): argument
272 def fock_loop(agf2, eri, gf, se): argument
345 def energy_1body(agf2, eri, gf): argument
597 def get_fock(self, eri=None, gf=None, rdm1=None): argument
635 def build_gf(self, eri=None, gf=None, se=None): argument
803 def kernel(self, eri=None, gf=None, se=None, dump_chk=True): argument
1059 def _make_qmo_eris_incore(agf2, eri, coeffs): argument
[all …]
H A Duagf2.py38 def build_se_part(agf2, eri, gf_occ, gf_vir, os_factor=1.0, ss_factor=1.0): argument
133 def get_fock(agf2, eri, gf=None, rdm1=None): argument
168 def fock_loop(agf2, eri, gf, se): argument
266 def energy_1body(agf2, eri, gf): argument
453 def get_fock(self, eri=None, gf=None, rdm1=None): argument
501 def build_gf(self, eri=None, gf=None, se=None): argument
529 def build_se(self, eri=None, gf=None, os_factor=None, ss_factor=None, se_prev=None): argument
854 def _make_qmo_eris_incore(agf2, eri, coeffs_a, coeffs_b, spin=None): argument
912 def _make_qmo_eris_outcore(agf2, eri, coeffs_a, coeffs_b, spin=None): argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dfock_2e_c.F1 subroutine fock_2e_c( nfock, tol2e, q4_shell, eri, argument
83 subroutine fock_2e_c1( tol2e, q4_shell, eri, argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dfock_2e_c.F1 subroutine fock_2e_c( nfock, tol2e, q4_shell, eri, argument
83 subroutine fock_2e_c1( tol2e, q4_shell, eri, argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dintd_2e4c.F407 subroutine intd_sum(eri,nint_ck,idatom,iatom,jatom,katom,latom) argument
429 subroutine intd_sum_sim(eri,nint_ck, argument
507 subroutine intd_2ec2s(eri,nint_ck,scr,lscr, argument
681 subroutine intd_texas_grad_switch(nint_ck,eri,scr) argument
684 double precision eri(nint_ck,3,4) local
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/test/
H A Dtest_incore.py35 eri = mol.intor('int2e_sph', aosym='s8') variable
41 def trans(eri, mos): argument
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/test/
H A Dtest_common.py15 def retrieve_m_hf(eri): argument
28 def retrieve_m_khf(eri, k): argument
116 def tdhf_frozen_mask(eri, kind="ov"): argument
141 def convert_k2s(vectors, k, eri): argument

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