/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/ |
H A D | 05-cubegen.py | 18 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)
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H A D | 06-chgcar.py | 18 chgcar.density(cell, 'cell_h2.CHGCAR', mf.make_rdm1()) 33 chgcar.density(mol, 'mole_h2.CHGCAR', mf.make_rdm1())
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | rohf.py | 38 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()
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H A D | uhf.py | 80 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()
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H A D | khf.py | 163 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 …]
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H A D | kuhf.py | 47 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 …]
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H A D | krohf.py | 39 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/ |
H A D | test_cubegen.py | 38 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(),
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/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/ |
H A D | 032-virial-ratio.py | 14 dm = mf.make_rdm1() 20 dm1_mo = myci.make_rdm1() 28 dm1_mo = mycc.make_rdm1()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | uhf.py | 133 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 …]
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H A D | rohf.py | 55 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 …]
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H A D | ghf.py | 86 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()
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H A D | dhf.py | 67 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 …]
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H A D | hf.py | 174 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mp/ |
H A D | 42-omp2.py | 31 def make_rdm1(self, t2, norb, nelec): member in MP2AsFCISolver 32 return self.mp2.make_rdm1(t2) 35 dm1 = self.mp2.make_rdm1(t2)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 31-v_atom_rohf.py | 44 dm = mf.make_rdm1() 85 dm = mf.make_rdm1() 127 dm = mf.make_rdm1()
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H A D | 51-elecoup_mom.py | 58 dm = b.make_rdm1(mo0, occ0) 76 dm_s0 = mf.make_rdm1(mo0, occ0) 77 dm_s1 = mf.make_rdm1(mo1, occ1)
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H A D | 14-restart.py | 57 dm = mf.make_rdm1(mo_coeff, mo_occ) 65 dm = mf.make_rdm1()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
H A D | 42-as_casci_fcisolver.py | 37 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
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/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
H A D | 31-xc_value_on_grid.py | 23 dm = mf.make_rdm1() 59 dm_gks = mf.make_rdm1() 72 dm = mf.make_rdm1()
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H A D | 32-broken_symmetry_dft.py | 36 dma, dmb = mf.make_rdm1() 61 mf.kernel(mf.make_rdm1())
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/test/ |
H A D | test_iao.py | 38 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | gccsd_t_rdm.py | 97 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | direct_spin0.py | 124 @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)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/ |
H A D | 43-dmet_cas.py | 88 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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