Searched refs:mo_occ_kpts (Results 1 – 7 of 7) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | kuhf.py | 53 nkpts = len(mo_occ_kpts[0]) 108 if mo_occ_kpts is None: mo_occ_kpts = mf.mo_occ 112 assert(mo_occ_kpts[0][0].ndim == 1) 124 mo_occ = mo_occ_kpts[0][k] 129 mo_occ = mo_occ_kpts[1][k] 146 mo_occ_kpts = [[], []] 193 return mo_occ_kpts 266 mo_e = np.empty_like(mo_occ_kpts[0][k]) 267 occidxa = mo_occ_kpts[0][k] == 1 276 occidxb = mo_occ_kpts[1][k] == 1 [all …]
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H A D | krohf.py | 47 for k, occ in enumerate(mo_occ_kpts): 148 mo_occ_kpts = [] 154 mo_occ_kpts.append(occ) 166 core_idx = mo_occ_kpts[k] == 2 168 vir_idx = mo_occ_kpts[k] == 0 205 return mo_occ_kpts 238 coreidx = mo_occ_kpts[k] == 2 239 openidx = mo_occ_kpts[k] == 1 240 viridx = mo_occ_kpts[k] == 0 390 mo_occ = mo_occ_kpts[k] [all …]
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H A D | addons.py | 76 mo_occ_kpts = [] 81 mo_occ_kpts.append(occ) 82 return mo_occ_kpts 91 return mo_occ_kpts 124 mo_occ_kpts = f_occ(m, mo_es, sigma) 126 mo_occ_kpts *= 2 159 mo_occ_kpts = mo_occs 166 return mo_occ_kpts 237 mo_occ_kpts = [[], []] 247 mo_occ_kpts[s].append(mo_occ) [all …]
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H A D | khf.py | 179 if mo_occ_kpts is None: mo_occ_kpts = mf.mo_occ 183 assert(mo_occ_kpts[0].ndim == 1) 192 mo_occ = mo_occ_kpts[k] 210 mo_occ_kpts = [] 233 return mo_occ_kpts 242 nkpts = len(mo_occ_kpts) 254 nkpts = len(mo_occ_kpts) 334 occidx = mo_occ_kpts[k] == 2 503 def mo_occ_kpts(self): member in KSCF 691 if mo_occ_kpts is None: [all …]
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H A D | kghf.py | 89 mo_occ_kpts = [] 91 mo_occ_kpts.append((mo_e <= fermi).astype(np.double)) 108 mo_energy_kpts[k][mo_occ_kpts[k]> 0], 109 mo_energy_kpts[k][mo_occ_kpts[k]==0]) 112 return mo_occ_kpts 146 def get_grad(self, mo_coeff_kpts, mo_occ_kpts, fock=None): argument 153 dm1 = self.make_rdm1(mo_coeff_kpts, mo_occ_kpts) 162 grad_kpts = [grad(mo, mo_occ_kpts[k], fock[k])
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_khf.py | 234 mo_occ_kpts = [occ_vir(2, 3)*2, occ_vir(2, 2)*2] 235 f = kmf.get_fermi(mo_e_kpts, mo_occ_kpts) 239 mo_occ_kpts[0][1:3] = 1.000001 240 f = kmf.get_fermi(mo_e_kpts, mo_occ_kpts) 244 mo_occ_kpts = [[occ_vir(3, 2), occ_vir(2, 2)], 246 f = kumf.get_fermi(mo_e_kpts, mo_occ_kpts) 251 mo_occ_kpts[0][0][2:4] = 0.500001 252 mo_occ_kpts[1][1][0] -= 0.0000001 253 f = kumf.get_fermi(mo_e_kpts, mo_occ_kpts)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | numint.py | 1100 def eval_rho2(self, cell, ao_kpts, mo_coeff_kpts, mo_occ_kpts, argument 1106 mo_occ_kpts[k], non0tab, xctype, verbose)
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