/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/ |
H A D | cisd.py | 22 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 29 def ao2mo(self, mo_coeff=None): argument 45 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 52 def ao2mo(self, mo_coeff=None): argument 71 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 76 def ao2mo(self, mo_coeff=None): argument 81 def ao2mofn(mo_coeff): argument
|
H A D | __init__.py | 18 def RCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 24 def UCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 28 def GCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 32 def KCIS(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/ |
H A D | mp2.py | 22 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 29 def ao2mo(self, mo_coeff=None): argument 35 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 42 def ao2mo(self, mo_coeff=None): argument 48 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 53 def ao2mo(self, mo_coeff=None): argument 86 def ao2mofn(mo_coeff): argument
|
H A D | __init__.py | 20 def RMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 26 def UMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 30 def GMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 34 def KRMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
H A D | kump2.py | 38 def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE): argument 128 def padded_mo_coeff(mp, mo_coeff): argument 384 def _add_padding(mp, mo_coeff, mo_energy): argument 402 def kernel(self, mo_energy=None, mo_coeff=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | ucasci.py | 48 def extract_orbs(mo_coeff, ncas, nelecas, ncore): argument 56 def h1e_for_cas(casci, mo_coeff=None, ncas=None, ncore=None): argument 232 def get_h2cas(self, mo_coeff=None): argument 234 def get_h2eff(self, mo_coeff=None): argument 236 def ao2mo(self, mo_coeff=None): argument 269 def casci(self, mo_coeff=None, ci0=None): argument 271 def kernel(self, mo_coeff=None, ci0=None): argument 319 def cas_natorb(self, mo_coeff=None, ci0=None): argument 323 def cas_natorb_(self, mo_coeff=None, ci0=None): argument 327 def analyze(self, mo_coeff=None, ci=None, verbose=None, argument [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/ |
H A D | __init__.py | 23 def CISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 36 def RCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 48 def UCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 61 def GCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 74 def QCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 85 def RQCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
H A D | __init__.py | 25 def RCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 31 def UCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 35 def GCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 39 def KGCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 44 def KRCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 52 def KUCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
H A D | ccsd.py | 36 def ao2mo(self, mo_coeff=None): argument 75 def ao2mo(self, mo_coeff=None): argument 107 def ao2mo(self, mo_coeff=None): argument 111 def ao2mofn(mo_coeff): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | __init__.py | 80 def CCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 92 def RCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 120 def UCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 133 def GCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 146 def QCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 157 def RQCISD(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | uhf_symm.py | 148 def get_irrep_nelec(mol, mo_coeff, mo_occ, s=None): argument 189 def canonicalize(mf, mo_coeff, mo_occ, fock=None): argument 214 def eig_(fock, mo_coeff, idx, es, cs): argument 232 def eig_(fock, mo_coeff, idx, es, cs): argument 251 def get_orbsym(mol, mo_coeff, s=None, check=False): argument 259 def get_wfnsym(mf, mo_coeff=None, mo_occ=None): argument 358 def get_grad(self, mo_coeff, mo_occ, fock=None): argument 373 def get_occ(self, mo_energy=None, mo_coeff=None): argument 502 def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None, s=None): argument 509 def get_orbsym(self, mo_coeff=None, s=None): argument
|
H A D | hf_symm.py | 119 def get_irrep_nelec(mol, mo_coeff, mo_occ, s=None): argument 148 def canonicalize(mf, mo_coeff, mo_occ, fock=None): argument 320 def get_orbsym(mol, mo_coeff, s=None, check=False): argument 331 def get_wfnsym(mf, mo_coeff=None, mo_occ=None): argument 387 def get_grad(self, mo_coeff, mo_occ, fock=None): argument 397 def get_occ(self, mo_energy=None, mo_coeff=None): argument 484 def get_orbsym(self, mo_coeff=None, s=None): argument 569 def get_grad(self, mo_coeff, mo_occ, fock=None): argument 585 def get_occ(self, mo_energy=None, mo_coeff=None): argument 834 def canonicalize(self, mo_coeff, mo_occ, fock=None): argument [all …]
|
H A D | ghf_symm.py | 79 def canonicalize(mf, mo_coeff, mo_occ, fock=None): argument 168 def get_grad(self, mo_coeff, mo_occ, fock=None): argument 178 def get_occ(self, mo_energy=None, mo_coeff=None): argument 263 def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None, s=None): argument 272 def get_orbsym(self, mo_coeff=None, s=None): argument 280 def get_orbsym(mol, mo_coeff, s=None, check=False): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | __init__.py | 26 def MP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 35 def RMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 55 def UMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 68 def GMP2(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
H A D | gmp2.py | 32 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): argument 178 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 182 def ao2mo(self, mo_coeff=None): argument 216 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument 235 def _common_init_(self, mp, mo_coeff=None): argument 269 def _make_eris_incore(mp, mo_coeff=None, ao2mofn=None, verbose=None): argument 308 def _make_eris_outcore(mp, mo_coeff=None, verbose=None): argument
|
H A D | dfmp2.py | 32 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, argument 77 def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None): argument 90 def loop_ao2mo(self, mo_coeff, nocc): argument 107 def ao2mo(self, mo_coeff=None): argument 132 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
|
H A D | dfgmp2.py | 33 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, argument 87 def loop_ao2mo(self, mo_coeff, nocc, orbspin): argument 146 def ao2mo(self, mo_coeff=None): argument 164 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/soscf/ |
H A D | newton_ah.py | 49 def gen_g_hop_rhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, argument 115 def gen_g_hop_rohf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, argument 152 def gen_g_hop_uhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, argument 465 def kernel(mf, mo_coeff=None, mo_occ=None, dm=None, argument 683 def kernel(self, mo_coeff=None, mo_occ=None, dm0=None): argument 751 def rotate_mo(self, mo_coeff, u, log=None): argument 832 def rotate_mo(self, mo_coeff, u, log=None): argument 840 def spin_square(self, mo_coeff=None, s=None): argument 877 def rotate_mo(self, mo_coeff, u, log=None): argument 903 def rotate_mo(self, mo_coeff, u, log=None): argument [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
H A D | uhf.py | 39 def hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 116 def partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 122 def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 213 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument 259 def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile, argument 274 def _ao2mo(mat, mo_coeff, mocc): argument 332 def gen_vind(mf, mo_coeff, mo_occ): argument 361 def gen_hop(hobj, mo_energy=None, mo_coeff=None, mo_occ=None, verbose=None): argument 448 def solve_mo1(self, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile, argument
|
H A D | rhf.py | 39 def hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 98 def partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 106 def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 212 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument 295 def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile, argument 362 def gen_vind(mf, mo_coeff, mo_occ): argument 405 def gen_hop(hobj, mo_energy=None, mo_coeff=None, mo_occ=None, verbose=None): argument 557 def solve_mo1(self, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile, argument 566 def kernel(self, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/ |
H A D | __init__.py | 31 def ADC(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 52 def UADC(mf, frozen=None, mo_coeff=None, mo_occ=None): argument 65 def RADC(mf, frozen=None, mo_coeff=None, mo_occ=None): argument
|
/dports/www/firefox-esr/firefox-91.8.0/netwerk/dns/ |
H A D | nsEffectiveTLDService.cpp | 43 static nsEffectiveTLDService* gService = nullptr; in h1e_for_cas() 71 const char* aTopic, in analyze() 173 nsEffectiveTLDService::GetKnownPublicSuffix(nsIURI* aURI, in get_fock() 239 uint32_t aAdditionalParts, in cas_natorb() 395 for (iter = aHostname.get(); iter != eTLD && *iter != '.'; iter++) { in canonicalize()
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | newton_ah.py | 28 def gen_g_hop_rhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None): argument 72 def gen_g_hop_uhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None): argument 135 def gen_g_hop_rohf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None): argument 222 def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None): argument 243 def rotate_mo(self, mo_coeff, u, log=None): argument 256 def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None): argument 280 def rotate_mo(self, mo_coeff, u, log=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
H A D | __init__.py | 95 def AGF2(mf, nmom=(None,0), frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None): argument 114 def RAGF2(mf, nmom=(None,0), frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None): argument 137 def UAGF2(mf, nmom=(None,0), frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None): argument
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/ |
H A D | uhf.py | 41 def partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 47 def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, argument 391 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument 414 def _gen_jk(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, argument
|