/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ao2mo/ |
H A D | eris.py | 43 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/ |
H A D | df_ao2mo.py | 116 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 …]
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H A D | aft_ao2mo.py | 132 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 …]
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H A D | fft_ao2mo.py | 101 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 …]
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H A D | mdf_ao2mo.py | 42 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
H A D | incore.py | 123 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 …]
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H A D | __init__.py | 161 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)
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H A D | r_outcore.py | 49 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 …]
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H A D | semi_incore.py | 46 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])
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H A D | outcore.py | 114 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
H A D | test_aft.py | 56 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 …]
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H A D | test_fft.py | 51 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
H A D | df.py | 257 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
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H A D | outcore.py | 198 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],
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/dports/devel/py-cclib/cclib-1.7.1/cclib/bridge/ |
H A D | cclib2pyscf.py | 97 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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
H A D | test_gmp2.py | 135 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]
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H A D | test_dfmp2_native.py | 142 eri = mf.mol.ao2mo(mo_coeffs=mf.mo_coeff, intor='int2e', aosym=1).reshape((nmo,)*4)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
H A D | mole.py | 3459 def ao2mo(self, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument 3511 return ao2mo.kernel(self, mo_coeffs, erifile, dataname, intor, **kwargs)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/ |
H A D | cell.py | 1691 def ao2mo(self, mo_coeffs, intor='int2e', erifile=None, dataname='eri_mo', argument
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