| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/ao2mo/ |
| H A D | eris.py | 34 def general(cell, mo_coeffs, kpts=None, compact=False): argument
41 def get_mo_eri(cell, mo_coeffs, kpts=None): argument
59 def get_mo_pairs_G(cell, mo_coeffs, kpts=None, q=None): argument
109 def get_mo_pairs_invG(cell, mo_coeffs, kpts=None, q=None): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
| H A D | test_aft.py | 54 def general(cell, mo_coeffs, kpts=None, compact=0): argument
61 def get_mo_eri(cell, mo_coeffs, kpts=None): argument
79 def get_mo_pairs_G(cell, mo_coeffs, kpts=None, q=None): argument
131 def get_mo_pairs_invG(cell, mo_coeffs, kpts=None, q=None): argument
183 def get_mo_pairs_G_old(cell, mo_coeffs, kpts=None, q=None): argument
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| H A D | test_fft.py | 49 def general(cell, mo_coeffs, kpts=None, compact=0): argument
56 def get_mo_eri(cell, mo_coeffs, kpts=None): argument
74 def get_mo_pairs_G(cell, mo_coeffs, kpts=None, q=None): argument
126 def get_mo_pairs_invG(cell, mo_coeffs, kpts=None, q=None): argument
178 def get_mo_pairs_G_old(cell, mo_coeffs, kpts=None, q=None): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
| H A D | incore.py | 68 def general(eri_ao, mo_coeffs, verbose=0, compact=True, **kwargs): argument
148 def half_e1(eri_ao, mo_coeffs, compact=True): argument
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| H A D | __init__.py | 161 def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
311 def kernel(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
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| H A D | r_outcore.py | 39 def general(mol, mo_coeffs, erifile, dataname='eri_mo', argument
168 def half_e1(mol, mo_coeffs, swapfile, argument
262 def general_iofree(mol, mo_coeffs, intor='int2e_spinor', aosym='s4', comp=None, argument
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| H A D | outcore.py | 114 def general(mol, mo_coeffs, erifile, dataname='eri_mo', argument
342 def half_e1(mol, mo_coeffs, swapfile, argument
594 def general_iofree(mol, mo_coeffs, intor='int2e', aosym='s4', comp=None, argument
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| H A D | semi_incore.py | 46 def general(eri, mo_coeffs, erifile, dataname='eri_mo', argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/ |
| H A D | aft_ao2mo.py | 126 def general(mydf, mo_coeffs, kpts=None, argument
262 def get_mo_pairs_G(mydf, mo_coeffs, kpts=numpy.zeros((2,3)), q=None, argument
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| H A D | df_ao2mo.py | 107 def general(mydf, mo_coeffs, kpts=None, argument
276 def _mo_as_complex(mo_coeffs): argument
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| H A D | mdf_jk.py | 42 None, auxiliary basis based on AO basis (if possible) or
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| H A D | fft_ao2mo.py | 101 def general(mydf, mo_coeffs, kpts=None, argument
282 def get_mo_pairs_G(mydf, mo_coeffs, kpts=numpy.zeros((2,3)), q=None, argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
| H A D | test_gmp2.py | 135 def ao2mofn(mo_coeffs): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
| H A D | df.py | 257 def ao2mo(self, mo_coeffs, argument
330 def ao2mo(self, mo_coeffs): argument
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| H A D | outcore.py | 198 def general(mol, mo_coeffs, erifile, auxbasis='weigend+etb', dataname='eri_mo', tmpdir=None, argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/ |
| H A D | cell.py | 1691 def ao2mo(self, mo_coeffs, intor='int2e', erifile=None, dataname='eri_mo', argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
| H A D | mole.py | 3459 def ao2mo(self, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e', argument
|