Home
last modified time | relevance | path

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 Dkuhf.py53 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 …]
H A Dkrohf.py47 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 …]
H A Daddons.py76 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 …]
H A Dkhf.py179 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 …]
H A Dkghf.py89 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])
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_khf.py234 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dnumint.py1100 def eval_rho2(self, cell, ao_kpts, mo_coeff_kpts, mo_occ_kpts, argument
1106 mo_occ_kpts[k], non0tab, xctype, verbose)