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Searched refs:make_rdm1 (Results 1 – 25 of 234) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/
H A D05-cubegen.py18 cubegen.density(mol, 'h2o_den.cube', mf.make_rdm1())
21 cubegen.density(mol, 'h2o_den_slice.cube', mf.make_rdm1(), nx=1, ny=1, nz=80)
24 cubegen.mep(mol, 'h2o_pot.cube', mf.make_rdm1())
27 cubegen.mep(mol, 'h2o_pot_slice.cube', mf.make_rdm1(), nx=1, ny=1, nz=80)
H A D06-chgcar.py18 chgcar.density(cell, 'cell_h2.CHGCAR', mf.make_rdm1())
33 chgcar.density(mol, 'mole_h2.CHGCAR', mf.make_rdm1())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Drohf.py38 make_rdm1 = mol_rohf.make_rdm1 variable
85 make_rdm1 = mol_rohf.ROHF.make_rdm1 variable in ROHF
91 if dm is None: dm = self.make_rdm1()
127 if dm is None: dm = self.make_rdm1()
H A Duhf.py80 dm = mol_uhf.make_rdm1([mo,mo], [mo_occa,mo_occb])
82 dm = mol_uhf.make_rdm1([fproj(mo[0]),fproj(mo[1])], mo_occ)
152 make_rdm1 = mol_uhf.UHF.make_rdm1 variable in UHF
158 if dm is None: dm = self.make_rdm1()
183 if dm is None: dm = self.make_rdm1()
216 if dm is None: dm = self.make_rdm1()
H A Dkhf.py163 if dm_kpts is None: dm_kpts = mf.make_rdm1()
248 def make_rdm1(mo_coeff_kpts, mo_occ_kpts, **kwargs): function
263 if dm_kpts is None: dm_kpts = mf.make_rdm1()
290 dm = mf.make_rdm1(mo_coeff, mo_occ)
327 dm = mf.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
386 dm = mf.make_rdm1()
424 dm0 = self.make_rdm1()
632 if dm_kpts is None: dm_kpts = self.make_rdm1()
649 dm_kpts = self.make_rdm1()
708 if dm_kpts is None: dm_kpts = self.make_rdm1()
[all …]
H A Dkuhf.py47 def make_rdm1(mo_coeff_kpts, mo_occ_kpts, **kwargs): function
77 if dm_kpts is None: dm_kpts = mf.make_rdm1()
199 if dm_kpts is None: dm_kpts = mf.make_rdm1()
251 dm = mf.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
333 return make_rdm1(mos, occs)
343 return make_rdm1(mos, occs)
470 dm_kpts = self.make_rdm1()
490 dm1 = self.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
526 if dm_kpts is None: dm_kpts = self.make_rdm1()
558 if dm is None: dm = self.make_rdm1()
[all …]
H A Dkrohf.py39 def make_rdm1(mo_coeff_kpts, mo_occ_kpts, **kwargs): function
72 if dm_kpts is None: dm_kpts = mf.make_rdm1()
230 dm = mf.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
359 dm_kpts = self.make_rdm1()
378 dm1 = self.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
408 def make_rdm1(self, mo_coeff_kpts=None, mo_occ_kpts=None, **kwargs): member in KROHF
411 return make_rdm1(mo_coeff_kpts, mo_occ_kpts, **kwargs)
427 if dm is None: dm = self.make_rdm1()
436 if dm is None: dm = self.make_rdm1()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/
H A Dtest_cubegen.py38 mep = cubegen.mep(mol, ftmp.name, mf.make_rdm1(),
43 mep = cubegen.mep(mol, ftmp.name, mf.make_rdm1(),
68 rho = cubegen.density(mol, ftmp.name, mf.make_rdm1(),
73 rho = cubegen.density(mol, ftmp.name, mf.make_rdm1(),
/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/
H A D032-virial-ratio.py14 dm = mf.make_rdm1()
20 dm1_mo = myci.make_rdm1()
28 dm1_mo = mycc.make_rdm1()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Duhf.py133 def make_rdm1(mo_coeff, mo_occ, **kwargs): function
232 if dm is None: dm = mf.make_rdm1()
317 if dm is None: dm = mf.make_rdm1()
485 dm = mf.make_rdm1(mo_coeff, mo_occ)
617 dm = mf.make_rdm1(mo_coeff, mo_occ)
789 @lib.with_doc(make_rdm1.__doc__)
860 if dm is None: dm = self.make_rdm1()
873 if dm is None: dm = self.make_rdm1()
893 if dm is None: dm = self.make_rdm1()
899 if dm is None: dm = self.make_rdm1()
[all …]
H A Drohf.py55 if dm is None: dm = mf.make_rdm1()
224 def make_rdm1(mo_coeff, mo_occ, **kwargs): function
237 if dm is None: dm = mf.make_rdm1()
282 dm = mf.make_rdm1(mo_coeff, mo_occ)
298 dm = mf.make_rdm1(mo_coeff, mo_occ)
369 return self.make_rdm1(mo_coeff, mo_occ)
390 dm1 = self.make_rdm1(mo_coeff, mo_occ)
394 @lib.with_doc(make_rdm1.__doc__)
395 def make_rdm1(self, mo_coeff=None, mo_occ=None, **kwargs): member in ROHF
401 return make_rdm1(mo_coeff, mo_occ, **kwargs)
[all …]
H A Dghf.py86 dm = hf.make_rdm1(mo, mo_occ)
91 dma, dmb = uhf.make_rdm1([mo_coeff]*2, (mo_occa, mo_occb))
98 dma, dmb = uhf.make_rdm1([fproj(mo[0]),fproj(mo[1])], mo_occ)
299 dm = mf.make_rdm1(mo_coeff, mo_occ)
407 dm1 = self.make_rdm1(mo_coeff, mo_occ)
438 if dm is None: dm = self.make_rdm1()
459 if dm is None: dm = self.make_rdm1()
475 if dm is None: dm = self.make_rdm1()
482 if dm is None: dm = self.make_rdm1()
502 if dm is None: dm = self.make_rdm1()
H A Ddhf.py67 dm = mf.make_rdm1(mo_coeff, mo_occ)
77 dm = mf.make_rdm1(mo_coeff, mo_occ)
102 if dm is None: dm = mf.make_rdm1()
193 make_rdm1 = hf.make_rdm1 variable
256 dm = make_rdm1(fproj(mo), mo_occ)
324 dm = mf.make_rdm1(mo_coeff, mo_occ)
465 dm1 = self.make_rdm1(mo_coeff, mo_occ)
563 if dm is None: dm = self.make_rdm1()
593 if dm is None: dm = self.make_rdm1()
624 if dm is None: dm = self.make_rdm1()
[all …]
H A Dhf.py174 dm = mf.make_rdm1(mo_coeff, mo_occ)
277 if dm is None: dm = mf.make_rdm1()
509 return make_rdm1(mo_coeff, mo_occ)
644 def make_rdm1(mo_coeff, mo_occ, **kwargs): function
899 if dm is None: dm = mf.make_rdm1()
1000 dm = mf.make_rdm1(mo_coeff, mo_occ)
1135 dm = mf.make_rdm1(mo_coeff, mo_occ)
1280 dm0 = self.make_rdm1()
1604 @lib.with_doc(make_rdm1.__doc__)
1688 if dm is None: dm = self.make_rdm1()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/mp/
H A D42-omp2.py31 def make_rdm1(self, t2, norb, nelec): member in MP2AsFCISolver
32 return self.mp2.make_rdm1(t2)
35 dm1 = self.mp2.make_rdm1(t2)
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D31-v_atom_rohf.py44 dm = mf.make_rdm1()
85 dm = mf.make_rdm1()
127 dm = mf.make_rdm1()
H A D51-elecoup_mom.py58 dm = b.make_rdm1(mo0, occ0)
76 dm_s0 = mf.make_rdm1(mo0, occ0)
77 dm_s1 = mf.make_rdm1(mo1, occ1)
H A D14-restart.py57 dm = mf.make_rdm1(mo_coeff, mo_occ)
65 dm = mf.make_rdm1()
/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/
H A D42-as_casci_fcisolver.py37 def make_rdm1(self, fake_ci, norb, nelec): member in AsFCISolver
39 dm1 = self.mycc.make_rdm1(t1, t2, l1, l2, ao_repr=True)
45 return self.make_rdm1(fake_ci, norb, nelec), dm2
/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/
H A D31-xc_value_on_grid.py23 dm = mf.make_rdm1()
59 dm_gks = mf.make_rdm1()
72 dm = mf.make_rdm1()
H A D32-broken_symmetry_dft.py36 dma, dmb = mf.make_rdm1()
61 mf.kernel(mf.make_rdm1())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/test/
H A Dtest_iao.py38 p,chg = iao.fast_iao_mullikan_pop(mol, mf.make_rdm1(), a)
42 p,chg = iao.fast_iao_mullikan_pop(mol, mf.make_rdm1(), a)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Dgccsd_t_rdm.py97 def make_rdm1(mycc, t1, t2, l1, l2, eris=None, ao_repr=False): function
134 dm1ref = ccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
143 gdm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
179 dm1ref = uccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
188 gdm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
202 dm1 = make_rdm1(mycc, t1, t2, l1, l2, eris=eris)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Ddirect_spin0.py124 @lib.with_doc(direct_spin1.make_rdm1.__doc__)
125 def make_rdm1(fcivec, norb, nelec, link_index=None): function
126 rdm1 = rdm.make_rdm1('FCImake_rdm1a', fcivec, fcivec,
133 rdm1 = rdm.make_rdm1('FCImake_rdm1a', fcivec, fcivec,
161 rdm1a = rdm.make_rdm1('FCItrans_rdm1a', cibra, ciket,
163 rdm1b = rdm.make_rdm1('FCItrans_rdm1b', cibra, ciket,
380 def make_rdm1(self, fcivec, norb, nelec, link_index=None): member in FCISolver
381 return make_rdm1(fcivec, norb, nelec, link_index)
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/
H A D43-dmet_cas.py88 ncas, nelecas, mo = dmet_cas.guess_cas(mf, mf.make_rdm1(), ao_pattern)
117 ncas, nelecas, mo = dmet_cas.guess_cas(mf, mf.make_rdm1(), idx3d)

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