/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | gccsd_t.py | 40 mo_e = eris.mo_energy 41 eijk = lib.direct_sum('i+j+k->ijk', mo_e[:nocc], mo_e[:nocc], mo_e[:nocc]) 42 eabc = lib.direct_sum('a+b+c->abc', mo_e[nocc:], mo_e[nocc:], mo_e[nocc:])
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H A D | ccsd_t_rdm_slow.py | 32 mo_e = eris.mo_energy 33 eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:]) 77 mo_e = eris.mo_energy 78 eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
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H A D | gccsd_t_slow.py | 40 mo_e = eris.mo_energy 41 eia = mo_e[:nocc,None] - mo_e[nocc:]
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H A D | gccsd_t_rdm.py | 33 mo_e = eris.mo_energy 34 eia = mo_e[:nocc,None] - mo_e[nocc:] 68 mo_e = eris.mo_energy 69 eia = mo_e[:nocc,None] - mo_e[nocc:]
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H A D | ccsd_t_lambda_slow.py | 47 mo_e = eris.mo_energy 48 eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
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H A D | qcisd_t_slow.py | 45 mo_e = eris.fock.diagonal().real 46 e_occ, e_vir = mo_e[:nocc], mo_e[nocc:]
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H A D | gccsd_t_lambda.py | 47 mo_e = eris.mo_energy 48 eia = mo_e[:nocc,None] - mo_e[nocc:]
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H A D | ccsd_t_slow.py | 43 mo_e = eris.mo_energy 44 e_occ, e_vir = mo_e[:nocc], mo_e[nocc:]
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H A D | qcisd_slow.py | 153 mo_e = eris.fock.diagonal().real 154 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
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H A D | gccsd.py | 126 mo_e = eris.mo_energy 128 eia = mo_e[:nocc,None] - mo_e[None,nocc:] 355 mo_e = self.mo_energy = self.fock.diagonal().real 356 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/scf/ |
H A D | kuhf.py | 123 for k, mo_e in enumerate(mo_energy_kpts[0]): 125 if mo_occ[mo_e > fermi_a].sum() > 0.5: 128 for k, mo_e in enumerate(mo_energy_kpts[1]): 130 if mo_occ[mo_e > fermi_b].sum() > 0.5: 147 for mo_e in mo_energy_kpts[0]: 157 for mo_e in mo_energy_kpts[1]: 164 for mo_e in mo_energy_kpts[1]: 266 mo_e = np.empty_like(mo_occ_kpts[0][k]) 272 mo_energy[0].append(mo_e) 275 mo_e = np.empty_like(mo_occ_kpts[1][k]) [all …]
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H A D | krohf.py | 149 for k, mo_e in enumerate(mo_energy_kpts): 150 occ = np.zeros_like(mo_e) 151 occ[mo_e <= core_level] = 2 153 occ[(mo_e > core_level) & (mo_ea_kpts[k] <= fermi)] = 1 237 mo_e = np.empty_like(mo_occ_kpts[k]) 247 mo_e[idx] = e 252 mo_e = lib.tag_array(mo_e, mo_ea=mo_ea, mo_eb=mo_eb) 254 mo_energy.append(mo_e)
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H A D | stability.py | 37 mo_i = mo_e = None 41 mo_e = rhf_external(mf, verbose=verbose) 42 return mo_i, mo_e 45 mo_i = mo_e = None 49 mo_e = uhf_external(mf, verbose=verbose) 50 return mo_i, mo_e
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H A D | khf.py | 191 for k, mo_e in enumerate(mo_energy_kpts): 193 if mo_occ[mo_e > fermi].sum() > 1.: 195 'k=%d, mo_e=%s, mo_occ=%s', k, mo_e, mo_occ) 211 for mo_e in mo_energy_kpts: 212 mo_occ_kpts.append((mo_e <= fermi).astype(np.double) * 2) 333 mo_e = np.empty_like(mo_occ_kpts[k]) 342 mo_e[idx] = e 344 mo_energy.append(mo_e)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_stability.py | 49 mo_i, mo_e = mf.stability(internal=True, external=True) 54 mo_i, mo_e = kmf.stability(internal=True, external=True) 63 mo_i, mo_e = umf.stability(internal=True, external=True) 69 mo_i, mo_e = kumf.stability(internal=True, external=True)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_addons.py | 108 mo, ci, mo_e = mcr.canonicalize(mo1) 111 self.assertAlmostEqual(lib.fp(mo_e), 5.1364166175063097, 7) 116 self.assertAlmostEqual(lib.fp(mo_e), 4.1206025804989173, 7) 120 mo, ci, mo_e = mcr1.canonicalize(mo1) 121 self.assertAlmostEqual(lib.fp(mo_e), 6.6030999409178577, 7) 124 mo, ci, mo_e = mcr1.canonicalize(mo1) 125 self.assertAlmostEqual(lib.fp(mo_e), 6.6030999409178577, 7) 128 mo, ci, mo_e = mcr1.canonicalize(mo1) 129 self.assertAlmostEqual(lib.fp(mo_e), 5.2182584355788162, 7) 132 mo, ci, mo_e = mcr.canonicalize() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_stability.py | 200 mo_i, mo_e = mf.stability(internal=True, external=True) 202 self.assertEqual(mo_e[0].shape, (28,28)) 203 self.assertEqual(mo_e[1].shape, (28,28)) 207 mo_i, mo_e = mf1.stability(internal=True, external=True) 213 self.assertEqual(mo_e.shape, (56,56)) 216 s = mf1.det_ovlp(mo_e, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ, 219 mf1.kernel(mo_coeff=mo_e, mo_occ=mf1.mo_occ)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | uhf_symm.py | 207 mo_e = numpy.empty(mo_occ.shape) 224 eig_(fock[0], mo_coeff[0], idx_ir & occidxa, mo_e[0], mo[0]) 225 eig_(fock[0], mo_coeff[0], idx_ir & viridxa, mo_e[0], mo[0]) 228 eig_(fock[1], mo_coeff[1], idx_ir & occidxb, mo_e[1], mo[1]) 229 eig_(fock[1], mo_coeff[1], idx_ir & viridxb, mo_e[1], mo[1]) 241 eig_(fock[0], mo_coeff[0], occidxa, mo_e[0], mo[0]) 242 eig_(fock[0], mo_coeff[0], viridxa, mo_e[0], mo[0]) 243 eig_(fock[1], mo_coeff[1], occidxb, mo_e[1], mo[1]) 244 eig_(fock[1], mo_coeff[1], viridxb, mo_e[1], mo[1]) 249 return mo_e, mo
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H A D | stability.py | 56 mo_i = mo_e = None 60 mo_e = rhf_external(mf, verbose=verbose) 61 return mo_i, mo_e 82 mo_i = mo_e = None 86 mo_e = uhf_external(mf, verbose=verbose) 87 return mo_i, mo_e 106 mo_i = mo_e = None 110 mo_e = rohf_external(mf, verbose=verbose) 111 return mo_i, mo_e
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H A D | hf_symm.py | 163 mo_e = numpy.empty(mo_occ.size) 177 mo_e[idx] = e 187 mo_e[idx] = e 191 return mo_e, mo 837 mo_e, mo_coeff = canonicalize(self, mo_coeff, mo_occ, fock) 840 mo_e = lib.tag_array(mo_e, mo_ea=mo_ea, mo_eb=mo_eb) 841 return mo_e, mo_coeff
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H A D | rohf.py | 300 mo_e, mo_coeff = hf.canonicalize(mf, mo_coeff, mo_occ, fock) 304 mo_e = lib.tag_array(mo_e, mo_ea=mo_ea, mo_eb=mo_eb) 305 return mo_e, mo_coeff
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H A D | uhf.py | 633 mo_e = numpy.empty(mo_occ.shape) 634 eig_(fock[0], mo_coeff[0], occidxa, mo_e[0], mo[0]) 635 eig_(fock[0], mo_coeff[0], viridxa, mo_e[0], mo[0]) 636 eig_(fock[1], mo_coeff[1], occidxb, mo_e[1], mo[1]) 637 eig_(fock[1], mo_coeff[1], viridxb, mo_e[1], mo[1]) 638 return mo_e, mo
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 36-ccsd_level_shift.py | 61 eris.mo_energy = [_adjust_occ(mo_e, mycc.nocc, madelung) for mo_e in eris.mo_energy]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
H A D | test_uccsd_lambda.py | 208 mo_e = numpy.empty(nao*2) 209 mo_e[orbspin==0] = mf.mo_energy[0] 210 mo_e[orbspin==1] = mf.mo_energy[1] 211 erig.fock = numpy.diag(mo_e) 212 erig.mo_energy = mo_e.real
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/ |
H A D | kcis_rhf.py | 497 _adjust_occ(mo_e, nocc, -madelung) for k, mo_e in enumerate(self.mo_energy) 505 mo_e = [self.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)] 506 mo_e = np.sort([y for x in mo_e for y in x]) # Sort de-nested array 507 gap = mo_e[np.sum(nocc_per_kpt)] - mo_e[np.sum(nocc_per_kpt) - 1]
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