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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Dgccsd_t.py40 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:])
H A Dccsd_t_rdm_slow.py32 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:])
H A Dgccsd_t_slow.py40 mo_e = eris.mo_energy
41 eia = mo_e[:nocc,None] - mo_e[nocc:]
H A Dgccsd_t_rdm.py33 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:]
H A Dccsd_t_lambda_slow.py47 mo_e = eris.mo_energy
48 eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
H A Dqcisd_t_slow.py45 mo_e = eris.fock.diagonal().real
46 e_occ, e_vir = mo_e[:nocc], mo_e[nocc:]
H A Dgccsd_t_lambda.py47 mo_e = eris.mo_energy
48 eia = mo_e[:nocc,None] - mo_e[nocc:]
H A Dccsd_t_slow.py43 mo_e = eris.mo_energy
44 e_occ, e_vir = mo_e[:nocc], mo_e[nocc:]
H A Dqcisd_slow.py153 mo_e = eris.fock.diagonal().real
154 eia = mo_e[:nocc,None] - mo_e[None,nocc:]
H A Dgccsd.py126 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkuhf.py123 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 …]
H A Dkrohf.py149 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)
H A Dstability.py37 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
H A Dkhf.py191 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_stability.py49 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_addons.py108 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_stability.py200 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Duhf_symm.py207 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
H A Dstability.py56 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
H A Dhf_symm.py163 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
H A Drohf.py300 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
H A Duhf.py633 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
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D36-ccsd_level_shift.py61 eris.mo_energy = [_adjust_occ(mo_e, mycc.nocc, madelung) for mo_e in eris.mo_energy]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/
H A Dtest_uccsd_lambda.py208 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/
H A Dkcis_rhf.py497 _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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