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Searched refs:nao_2c (Results 1 – 19 of 19) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/test/
H A Dtest_r_outcore.py47 n2c = mol.nao_2c()
81 n2c = mol.nao_2c()
88 n2c = mol.nao_2c()
H A Dtest_init.py59 nao = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/
H A Dtest_x2c.py189 with_x2c.get_xmat = lambda xmol: numpy.zeros((xmol.nao_2c(), xmol.nao_2c()))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Ddhf.py75 n2c = mol.nao_2c()
90 n2c = mol.nao_2c()
138 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_dhf.py115 n4c = mol.nao_2c() * 2
128 n2c = h4.nao_2c()
169 n2c = h4.nao_2c()
H A Dtest_addons.py79 nao = mol.nao_2c()
86 n2c = mol.nao_2c()
123 nao = mol.nao_2c()
130 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/
H A Dtest_tao.py97 nao = mol.nao_2c()
H A Dtest_moleintor.py210 nao = mol1.nao_2c()
H A Dtest_mole.py85 self.assertEqual(mol0.nao_2c(), 64)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/
H A Dr_incore.py63 n2c = mol.nao_2c()
H A Ddf.py286 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_r_numint.py25 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Ddhf.py167 n2c = mol.nao_2c()
182 n2c = mol.nao_2c()
279 n2c = mol.nao_2c()
385 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/
H A Dr_numint.py219 n2c = mol.nao_2c()
282 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/test/
H A Dtest_df_jk.py168 n2c = mol.nao_2c()
H A Dtest_incore.py143 nao = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dx2c.py91 n2c = xmol.nao_2c()
236 n2c = xmol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Dr_outcore.py325 n2c = mol.nao_2c()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py1240 def nao_2c(mol): function
3182 nao_2c = nao_2c variable in Mole