| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
| H A D | test_ghf.py | 237 mo_e, mo = mf.canonicalize(mo, mf.mo_occ)
238 self.assertAlmostEqual(abs(mo_e-mf.mo_energy).max(), 0, 7)
254 mo_e = mfsym.mo_energy[order]
256 self.assertTrue(numpy.allclose(mfsym.get_occ(mo_e, mo),
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | kghf.py | 90 for mo_e in mo_energy_kpts:
91 mo_occ_kpts.append((mo_e <= fermi).astype(np.double))
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | uccsd_slow.py | 84 mo_e = eris.fock.diagonal()
85 eia = mo_e[:nocc,None] - mo_e[None,nocc:] - cc.level_shift
128 mo_e = eris.fock.diagonal()
130 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
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| H A D | rccsd_slow.py | 129 mo_e = eris.fock.diagonal().real
130 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
162 mo_e = eris.fock.diagonal().real
163 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
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| H A D | ccsd.py | 1005 mo_e = eris.mo_energy
1007 nvir = mo_e.size - nocc
1008 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
1309 mo_e = self.mo_energy = self.fock.diagonal().real
1311 gap = abs(mo_e[:nocc,None] - mo_e[None,nocc:]).min()
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| H A D | rccsd.py | 422 mo_e = np.array([mf.mo_energy]*2) variable
423 erig.fock = np.diag(mo_e.T.ravel())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/ |
| H A D | gw_exact.py | 307 mo_e = self.fock.diagonal()
309 gap = abs(mo_e[:self.nocc,None] - mo_e[None,self.nocc:]).min()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
| H A D | kccsd.py | 555 eris.mo_energy = [_adjust_occ(mo_e, nocc, -madelung)
556 for k, mo_e in enumerate(eris.mo_energy)]
563 mo_e = [eris.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)]
564 mo_e = numpy.sort([y for x in mo_e for y in x]) # Sort de-nested array
565 gap = mo_e[numpy.sum(nocc_per_kpt)] - mo_e[numpy.sum(nocc_per_kpt)-1]
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| H A D | kccsd_rhf.py | 754 self.mo_energy = [_adjust_occ(mo_e, nocc, -madelung)
755 for k, mo_e in enumerate(self.mo_energy)]
762 mo_e = [self.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)]
763 mo_e = np.sort([y for x in mo_e for y in x]) # Sort de-nested array
764 gap = mo_e[np.sum(nocc_per_kpt)] - mo_e[np.sum(nocc_per_kpt)-1]
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| H A D | kccsd_t_rhf.py | 95 mo_e = mo_energy
238 mo_e.ctypes.data_as(ctypes.c_void_p),
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/ |
| H A D | gcisd.py | 329 mo_e = eris.mo_energy
331 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
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| H A D | cisd.py | 1002 mo_e = eris.mo_energy
1003 e_ia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
| H A D | uagf2.py | 783 mo_e = (self.fock[0].diagonal(), self.fock[1].diagonal())
784 gap_a = abs(mo_e[0][:nocca,None] - mo_e[0][None,nocca:]).min()
785 gap_b = abs(mo_e[1][:noccb,None] - mo_e[1][None,noccb:]).min()
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| H A D | ragf2.py | 1011 mo_e = self.fock.diagonal()
1012 gap = abs(mo_e[:self.nocc,None] - mo_e[None,self.nocc:]).min()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
| H A D | test_uccsd.py | 524 mo_e = numpy.empty(nao*2)
525 mo_e[orbspin==0] = mf.mo_energy[0]
526 mo_e[orbspin==1] = mf.mo_energy[1]
527 erig.fock = numpy.diag(mo_e)
528 erig.mo_energy = mo_e.real
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| H A D | test_rccsd_lambda.py | 141 mo_e = np.array([mf.mo_energy]*2)
142 erig.fock = np.diag(mo_e.T.ravel())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
| H A D | test_casci.py | 85 mo2, ci2, mo_e = mc1.canonicalize(sort=False, cas_natorb=True,
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | hf.py | 1141 mo_e = numpy.empty(mo_occ.size)
1148 mo_e[idx] = e
1149 return mo_e, mo
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mpicc/ |
| H A D | kccsd_rhf.py | 2711 self.mo_energy = [_adjust_occ(mo_e, nocc, -madelung)
2712 for k, mo_e in enumerate(self.mo_energy)]
2719 mo_e = [self.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)]
2720 mo_e = np.sort([y for x in mo_e for y in x]) # Sort de-nested array
2721 gap = mo_e[np.sum(nocc_per_kpt)] - mo_e[np.sum(nocc_per_kpt)-1]
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