| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
| H A D | test_rhf.py | 273 dm = mf1.make_rdm1()
279 e = n2mf.energy_tot(n2mf.make_rdm1())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/ |
| H A D | gw_exact.py | 301 dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
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| H A D | ugw_ac.py | 100 dm = mf.make_rdm1()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | addons.py | 185 dm1 = mf.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | molden.py | 109 dm1 = mc.make_rdm1()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | ump2.py | 76 hf_dm1a, hf_dm1b = mp._scf.make_rdm1(mp.mo_coeff, mp.mo_occ)
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| H A D | ccsd.py | 82 hf_dm1 = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
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| H A D | uccsd.py | 87 hf_dm1a, hf_dm1b = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
| H A D | test_rks.py | 270 dm0 = mf.make_rdm1()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/ |
| H A D | kproxy_supercell.py | 87 fock = model.get_fock(dm=model.make_rdm1())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | ucasci.py | 442 def make_rdm1(self, mo_coeff=None, ci=None, ncas=None, nelecas=None, member in UCASCI
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
| H A D | df_jk.py | 118 if dm is None: dm = self.make_rdm1()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | ccsd.py | 1132 def make_rdm1(self, t1=None, t2=None, l1=None, l2=None, ao_repr=False): member in CCSD
1140 return ccsd_rdm.make_rdm1(self, t1, t2, l1, l2, ao_repr=ao_repr)
1296 dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
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| H A D | ccsd_lambda.py | 446 dm1 = ccsd_rdm.make_rdm1(mcc, t1, t2, l1, l2)
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| H A D | rccsd_slow.py | 947 dm = cc._scf.make_rdm1(cc.mo_coeff, cc.mo_occ)
1067 vhf = mf.get_veff(mol, mf.make_rdm1())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
| H A D | test_rccsd.py | 243 vhf = mf.get_veff(mol, mf.make_rdm1())
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| H A D | test_eom_rccsd.py | 49 dm = mf1.make_rdm1(mf1.mo_coeff, mf1.mo_occ)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
| H A D | test_addons.py | 138 dmr = mcscf.addons.make_rdm1(mcr)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ci/ |
| H A D | kcis_rhf.py | 477 dm = cis._scf.make_rdm1(cis.mo_coeff, cis.mo_occ)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/test/ |
| H A D | test_ddcosmo_grad.py | 783 de_cosmo = ddcosmo_grad.kernel(mf.with_solvent, mf.make_rdm1())
789 dm1 = mf.make_rdm1()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gw/ |
| H A D | krgw_ac.py | 70 dm = np.array(mf.make_rdm1())
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| H A D | krgw_cd.py | 68 dm = np.array(mf.make_rdm1())
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| H A D | kugw_ac.py | 72 dm = np.array(mf.make_rdm1())
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | addons.py | 962 mo_coeff, mo_occ = mf1.from_dm(mf.make_rdm1(mo_coeff,mo_occ))
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
| H A D | rhf.py | 157 dm0 = mf.make_rdm1(mo_coeff, mo_occ)
|