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Searched refs:mo_coeffs (Results 1 – 19 of 19) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ao2mo/
H A Deris.py43 mo_coeff12 = mo_coeffs[:2]
44 mo_coeff34 = mo_coeffs[2:]
76 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
80 nmoi = mo_coeffs[0].shape[1]
81 nmoj = mo_coeffs[1].shape[1]
92 nmoi = mo_coeffs[0].shape[1]
93 nmoj = mo_coeffs[1].shape[1]
126 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
130 nmoi = mo_coeffs[0].shape[1]
142 nmoi = mo_coeffs[0].shape[1]
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/
H A Ddf_ao2mo.py116 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
117 mo_coeffs = (mo_coeffs,) * 4
132 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[2]) and
133 iden_coeffs(mo_coeffs[1], mo_coeffs[3]))
143 mo_coeffs = _mo_as_complex(mo_coeffs)
147 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[2]) and
148 iden_coeffs(mo_coeffs[1], mo_coeffs[3]))
164 mo_coeffs = _mo_as_complex(mo_coeffs)
168 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[3]) and
169 iden_coeffs(mo_coeffs[1], mo_coeffs[2]))
[all …]
H A Daft_ao2mo.py132 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
133 mo_coeffs = (mo_coeffs,) * 4
151 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[2]) and
152 iden_coeffs(mo_coeffs[1], mo_coeffs[3]))
174 mo_coeffs = _mo_as_complex(mo_coeffs)
175 nij_pair, moij, ijslice = _conc_mos(mo_coeffs[0], mo_coeffs[1])[1:]
176 nlk_pair, molk, lkslice = _conc_mos(mo_coeffs[3], mo_coeffs[2])[1:]
178 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[3]) and
179 iden_coeffs(mo_coeffs[1], mo_coeffs[2]))
202 mo_coeffs = _mo_as_complex(mo_coeffs)
[all …]
H A Dfft_ao2mo.py101 def general(mydf, mo_coeffs, kpts=None, argument
109 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
110 mo_coeffs = (mo_coeffs,) * 4
111 mo_coeffs = [numpy.asarray(mo, order='F') for mo in mo_coeffs]
125 if ((iden_coeffs(mo_coeffs[0], mo_coeffs[1]) and
126 iden_coeffs(mo_coeffs[0], mo_coeffs[2]) and
127 iden_coeffs(mo_coeffs[0], mo_coeffs[3]))):
299 nmoi = mo_coeffs[0].shape[1]
300 nmoj = mo_coeffs[1].shape[1]
304 if id(aoi) == id(aoj) and iden_coeffs(mo_coeffs[0], mo_coeffs[1]):
[all …]
H A Dmdf_ao2mo.py42 def general(mydf, mo_coeffs, kpts=None,
48 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
49 mo_coeffs = (mo_coeffs,) * 4
50 eri_mo = aft_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
51 eri_mo += df_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Dincore.py123 nao = mo_coeffs[0].shape[0]
127 mo_coeffs[0].conj(), mo_coeffs[1],
128 mo_coeffs[2].conj(), mo_coeffs[3])
130 if any(c.dtype == numpy.complex128 for c in mo_coeffs):
134 eri1 = half_e1(eri_ao, mo_coeffs, compact)
135 klmosym, nkl_pair, mokl, klshape = _conc_mos(mo_coeffs[2], mo_coeffs[3], compact)
148 def half_e1(eri_ao, mo_coeffs, compact=True): argument
190 if any(c.dtype == numpy.complex128 for c in mo_coeffs):
194 nao, nmoi = mo_coeffs[0].shape
195 nmoj = mo_coeffs[1].shape[1]
[all …]
H A D__init__.py161 def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
295 return incore.general(eri_or_mol, mo_coeffs, *args, **kwargs)
303 return mod.general(eri_or_mol, mo_coeffs, erifile, dataname, intor,
306 return mod.general(eri_or_mol, mo_coeffs, erifile.name, dataname, intor,
309 return mod.general_iofree(eri_or_mol, mo_coeffs, intor, *args, **kwargs)
311 def kernel(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
470 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
471 return full(eri_or_mol, mo_coeffs, erifile, dataname, intor, *args, **kwargs)
473 return general(eri_or_mol, mo_coeffs, erifile, dataname, intor, *args, **kwargs)
H A Dr_outcore.py49 klsame = iden_coeffs(mo_coeffs[2], mo_coeffs[3])
51 nmoi = mo_coeffs[0].shape[1]
52 nmoj = mo_coeffs[1].shape[1]
53 nmok = mo_coeffs[2].shape[1]
54 nmol = mo_coeffs[3].shape[1]
55 nao = mo_coeffs[0].shape[0]
70 mokl = numpy.asarray(numpy.hstack((mo_coeffs[2],mo_coeffs[3])),
175 ijsame = iden_coeffs(mo_coeffs[0], mo_coeffs[1])
177 nmoi = mo_coeffs[0].shape[1]
179 nao = mo_coeffs[0].shape[0]
[all …]
H A Dsemi_incore.py46 def general(eri, mo_coeffs, erifile, dataname='eri_mo', argument
125 nao, nmoi = mo_coeffs[0].shape
126 nmoj = mo_coeffs[1].shape[1]
128 ijmosym, nij_pair, moij, ijshape = _conc_mos(mo_coeffs[0], mo_coeffs[1], compact)
129 klmosym, nkl_pair, mokl, klshape = _conc_mos(mo_coeffs[2], mo_coeffs[3], compact)
132 dtype = numpy.result_type(eri, *mo_coeffs)
209 buf = lib.einsum('xpq,pi,qj->xij', tmp, mo_coeffs[0].conj(), mo_coeffs[1])
221 Cklam = mo_coeffs[2].conj()
242 lo = lib.einsum('xpq,pi,qj->xij', lo, Cklam, mo_coeffs[3])
H A Doutcore.py114 def general(mol, mo_coeffs, erifile, dataname='eri_mo', argument
212 nmoi = mo_coeffs[0].shape[1]
213 nmoj = mo_coeffs[1].shape[1]
214 nmol = mo_coeffs[3].shape[1]
215 nao = mo_coeffs[0].shape[0]
226 if (compact and iden_coeffs(mo_coeffs[0], mo_coeffs[1]) and
233 incore._conc_mos(mo_coeffs[2], mo_coeffs[3],
342 def half_e1(mol, mo_coeffs, swapfile, argument
404 nao = mo_coeffs[0].shape[0]
412 incore._conc_mos(mo_coeffs[0], mo_coeffs[1],
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/
H A Dtest_aft.py56 assert len(mo_coeffs) == 4
63 mo_coeff12 = mo_coeffs[:2]
64 mo_coeff34 = mo_coeffs[2:]
99 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
115 nmoi = mo_coeffs[0].shape[1]
116 nmoj = mo_coeffs[1].shape[1]
151 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
167 nmoi = mo_coeffs[0].shape[1]
168 nmoj = mo_coeffs[1].shape[1]
203 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
[all …]
H A Dtest_fft.py51 assert len(mo_coeffs) == 4
58 mo_coeff12 = mo_coeffs[:2]
59 mo_coeff34 = mo_coeffs[2:]
94 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
110 nmoi = mo_coeffs[0].shape[1]
111 nmoj = mo_coeffs[1].shape[1]
146 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
162 nmoi = mo_coeffs[0].shape[1]
163 nmoj = mo_coeffs[1].shape[1]
198 if np.array_equal(mo_coeffs[0], mo_coeffs[1]):
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/
H A Ddf.py257 def ao2mo(self, mo_coeffs, argument
259 if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
260 mo_coeffs = (mo_coeffs,) * 4
261 ijmosym, nij_pair, moij, ijslice = _conc_mos(mo_coeffs[0], mo_coeffs[1], compact)
262 klmosym, nkl_pair, mokl, klslice = _conc_mos(mo_coeffs[2], mo_coeffs[3], compact)
264 sym = (iden_coeffs(mo_coeffs[0], mo_coeffs[2]) and
265 iden_coeffs(mo_coeffs[1], mo_coeffs[3]))
330 def ao2mo(self, mo_coeffs): argument
H A Doutcore.py198 def general(mol, mo_coeffs, erifile, auxbasis='weigend+etb', dataname='eri_mo', tmpdir=None, argument
215 nao = mo_coeffs[0].shape[0]
224 ao2mo.incore._conc_mos(mo_coeffs[0], mo_coeffs[1],
/dports/devel/py-cclib/cclib-1.7.1/cclib/bridge/
H A Dcclib2pyscf.py97 mo_coeffs = np.einsum('i,ij->ij', np.sqrt(1/s.diagonal()), ccdata.mocoeffs[0].T)
112 mo_coeffs = np.array([mo_coeff_a,mo_coeff_b])
118 return mo_coeffs, mo_occ, mo_syms, mo_energies
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/
H A Dtest_gmp2.py135 def ao2mofn(mo_coeffs): argument
136 nao = mo_coeffs[0].shape[0]
137 mo_a = [mo[:nao//2] for mo in mo_coeffs]
138 mo_b = [mo[nao//2:] for mo in mo_coeffs]
H A Dtest_dfmp2_native.py142 eri = mf.mol.ao2mo(mo_coeffs=mf.mo_coeff, intor='int2e', aosym=1).reshape((nmo,)*4)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py3459 def ao2mo(self, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
3511 return ao2mo.kernel(self, mo_coeffs, erifile, dataname, intor, **kwargs)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/
H A Dcell.py1691 def ao2mo(self, mo_coeffs, intor='int2e', erifile=None, dataname='eri_mo', argument