/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 30-ao_integrals.py | 39 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 D | 30-mo_integrals.py | 31 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 D | nr_incore.c | 32 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 D | rha_direct_dot.c | 62 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 D | rah_direct_dot.c | 64 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 D | nr_direct_dot.c | 141 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 D | selected_ci_spin0.py | 28 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 D | direct_nosym.py | 73 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 D | fci_slow.py | 46 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 D | direct_uhf.py | 75 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 D | selected_ci_spin0_symm.py | 31 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 D | selected_ci_slow.py | 26 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 D | direct_spin1_symm.py | 63 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 D | direct_spin0_symm.py | 65 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 D | selected_ci_symm.py | 32 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 D | radc_ao2mo.py | 84 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 D | test_proxy.py | 15 """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 D | addons.py | 33 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 D | ragf2.py | 38 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 D | uagf2.py | 38 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 D | fock_2e_c.F | 1 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 D | fock_2e_c.F | 1 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 D | intd_2e4c.F | 407 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 D | test_incore.py | 35 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 D | test_common.py | 15 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
|