Home
last modified time | relevance | path

Searched refs:get_ovlp (Results 1 – 25 of 114) sorted by relevance

12345

/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/
H A D23-local_spin.py41 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
68 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
98 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
102 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
106 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
137 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
141 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
145 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
160 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
164 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(),
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_scfint.py63 def get_ovlp(cell, kpt=np.zeros(3)):
92 s0 = get_ovlp(cell)
93 s1 = scfint.get_ovlp(cell)
97 s0 = get_ovlp(cell, kpt=k)
98 s1 = scfint.get_ovlp(cell, kpt=k)
H A Dtest_band.py46 ovlp = mf.get_ovlp(kpt=kpt)
59 s1 = kmf.get_ovlp(kpts=kpts_band)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/
H A Dtest_gen_grid.py26 def get_ovlp(cell, grids=None): function
54 s1 = get_ovlp(cell, grids)
76 s1 = get_ovlp(cell, grids)
97 s1 = get_ovlp(cell, grids)
119 s1 = get_ovlp(cell, grids)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_addons.py393 mfr_prg.get_ovlp ().dot (mfr.mo_coeff))
396 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1))
403 s1 = reduce(numpy.dot, (mo1.T, mfr_prb.get_ovlp(), mo1))
411 s1 = reduce(numpy.dot, (mo1.T, mfu_prg.get_ovlp(), mo1))
419 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1))
424 mfr_prg.get_ovlp ().dot (mfr.mo_coeff))
434 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1))
439 mfr_prg.get_ovlp ().dot (mfr.mo_coeff))
449 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1))
462 s0 = mfu_prg.get_ovlp ()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Duhf.py94 s = hf.get_ovlp(mol)
231 if s1e is None: s1e = mf.get_ovlp()
465 ovlp_ao = mf.get_ovlp()
500 if s is None: s = hf.get_ovlp(mol)
546 if s is None: s = hf.get_ovlp(mol)
578 if s is None: s = hf.get_ovlp(mol)
596 if s is None: s = hf.get_ovlp(mol)
839 s1e = self.get_ovlp(mol)
894 if s is None: s = self.get_ovlp(mol)
925 s = self.get_ovlp()
[all …]
H A Dghf_symm.py47 ovlp_ao = mf.get_ovlp()
173 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp())
187 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp())
231 ss, s = self.spin_square(mo_coeff[:,mo_occ>0], self.get_ovlp())
242 orbsym = self.get_orbsym(self.mo_coeff, self.get_ovlp())
267 if s is None: s = self.get_ovlp()
276 s = self.get_ovlp()
H A Dhf_symm.py60 ovlp_ao = mf.get_ovlp()
179 s = mf.get_ovlp()
392 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp())
406 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp())
481 if s is None: s = self.get_ovlp()
488 s = self.get_ovlp()
599 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp())
737 ovlp_ao = self.get_ovlp()
830 s = self.get_ovlp()
847 s = self.get_ovlp()
[all …]
H A Dghf.py68 s = hf.get_ovlp(mol)
167 ss, s = mf.spin_square(mo_coeff[:,mo_occ>0], mf.get_ovlp())
298 ovlp_ao = mf.get_ovlp()
398 def get_ovlp(self, mol=None): member in GHF
400 s = hf.get_ovlp(mol)
476 if s is None: s = self.get_ovlp(mol)
483 if s is None: s = self.get_ovlp(mol)
490 if s is None: s = self.get_ovlp()
495 if ovlp is None: ovlp = self.get_ovlp()
H A Duhf_symm.py49 ovlp_ao = mf.get_ovlp()
55 ovlp_ao = mf.get_ovlp()
208 s = mf.get_ovlp()
365 orbsyma, orbsymb = self.get_orbsym(mo_coeff, self.get_ovlp())
382 orbsyma, orbsymb = self.get_orbsym(mo_coeff, self.get_ovlp())
462 ovlp_ao = self.get_ovlp()
486 orbsyma, orbsymb = self.get_orbsym(self.mo_coeff, self.get_ovlp())
506 if s is None: s = self.get_ovlp()
513 s = self.get_ovlp()
531 s1e = self.get_ovlp(self.mol)
H A Ddhf.py116 s = mf.get_ovlp()
181 def get_ovlp(mol): function
243 s = get_ovlp(mol)
325 pop_chg = mf.mulliken_pop(mol, dm, mf.get_ovlp(), log)
339 if s is None: s = get_ovlp(mol)
457 @lib.with_doc(get_ovlp.__doc__)
458 def get_ovlp(self, mol=None): member in DHF
461 return get_ovlp(mol)
625 if s is None: s = self.get_ovlp(mol)
667 s1e = self.get_ovlp(self.mol)
H A Dhf.py134 s1e = mf.get_ovlp(mol)
327 def get_ovlp(mol): function
565 S = get_ovlp(mol)
898 if s1e is None: s1e = mf.get_ovlp()
989 ovlp_ao = mf.get_ovlp()
1050 if s is None: s = get_ovlp(mol)
1105 if s is None: s = get_ovlp(mol)
1502 def get_ovlp(self, mol=None): member in SCF
1504 return get_ovlp(mol)
1548 s1e = self.get_ovlp(mol)
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/test/
H A Dtest_vvo.py39 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
49 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
56 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
H A Dtest_nao.py53 s = mf.get_ovlp()
60 s = mf1.get_ovlp()
H A Dtest_ibo.py38 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
45 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D41-hf_with_given_densityfit_ints.py38 mf.get_ovlp = lambda *args: mol.intor('cint1e_ovlp_sph')
54 mf.get_ovlp = lambda *args: mol.intor('cint1e_ovlp_sph')
H A D11-linear_dep.py32 print('condition number', numpy.linalg.cond(mf.get_ovlp()))
/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/
H A D02-pop_with_iao.py24 a = lo.vec_lowdin(a, mf.get_ovlp())
27 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
H A D05-ibo_periodic_diamond_cubegen.py43 a = lo.vec_lowdin(a, mf.get_ovlp())
59 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
H A D04-ibo_benzene_cubegen.py35 a = lo.vec_lowdin(a, mf.get_ovlp())
57 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dcdft.py94 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
138 a = lo.vec_lowdin(a, mf.get_ovlp())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkhf.py51 def get_ovlp(mf, cell=None, kpts=None): function
162 if s_kpts is None: s_kpts = mf.get_ovlp()
289 ovlp_ao = mf.get_ovlp()
307 s = get_ovlp(cell)
589 ne = np.einsum('kij,kji->', dm_kpts, self.get_ovlp(cell)).real
612 get_ovlp = get_ovlp variable in KSCF
717 s1e = self.get_ovlp(cell, kpts_band)
742 if s is None: s = self.get_ovlp(cell)
H A Dghf.py78 def get_ovlp(self, cell=None, kpt=None): member in GHF
79 s = pbchf.SCF.get_ovlp(self, cell, kpt)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Ddhf.py37 s1 = mf_grad.get_ovlp(mol)
89 def get_ovlp(mol): function
156 def get_ovlp(self, mol=None): member in GradientsMixin
158 return get_ovlp(mol)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/
H A Dtest_spin_op.py155 ss = fci.spin_op.spin_square(ci0, norb, nelec, m.mo_coeff, m.get_ovlp())
158 ss = fci.spin_op.local_spin(ci0, norb, nelec, m.mo_coeff, m.get_ovlp(), range(5))
161 ss = fci.spin_op.local_spin(ci0, norb, nelec, m.mo_coeff, m.get_ovlp(), range(5,10))

12345