Home
last modified time | relevance | path

Searched defs:mo_coeff (Results 1 – 25 of 304) sorted by relevance

12345678910>>...13

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/
H A Dcisd.py22 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__.py18 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 Dmp2.py22 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__.py20 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 Dkump2.py38 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 Ducasci.py48 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__.py23 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__.py25 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 Dccsd.py36 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__.py80 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 Duhf_symm.py148 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 Dhf_symm.py119 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 Dghf_symm.py79 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__.py26 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 Dgmp2.py32 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 Ddfmp2.py32 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 Ddfgmp2.py33 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 Dnewton_ah.py49 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 Duhf.py39 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 Drhf.py39 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__.py31 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 DnsEffectiveTLDService.cpp43 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 Dnewton_ah.py28 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__.py95 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 Duhf.py41 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

12345678910>>...13