pyscf.pbc.ao2mo package¶
Submodules¶
pyscf.pbc.ao2mo.eris module¶
This ao2mo module is kept for backward compatiblity. It’s recommended to use pyscf.pbc.df module to get 2e MO integrals
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pyscf.pbc.ao2mo.eris.assemble_eri(cell, orb_pair_invG1, orb_pair_G2, q=None, verbose=4)¶ Assemble 4-index electron repulsion integrals. Returns:
(nmo1*nmo2, nmo3*nmo4) ndarray
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pyscf.pbc.ao2mo.eris.general(cell, mo_coeffs, kpts=None, compact=False)¶ pyscf-style wrapper to get MO 2-el integrals.
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pyscf.pbc.ao2mo.eris.get_ao_eri(cell, kpts=None)¶ Convenience function to return AO 2-el integrals.
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pyscf.pbc.ao2mo.eris.get_ao_pairs_G(cell, kpts=None)¶ Calculate forward (G|ij) and “inverse” (ij|G) FFT of all AO pairs.
- Args:
cell : instance of
Cell- Returns:
- ao_pairs_G, ao_pairs_invG(ngrids, nao*(nao+1)/2) ndarray
The FFTs of the real-space AO pairs.
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pyscf.pbc.ao2mo.eris.get_mo_eri(cell, mo_coeffs, kpts=None)¶ Convenience function to return MO 2-el integrals.
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pyscf.pbc.ao2mo.eris.get_mo_pairs_G(cell, mo_coeffs, kpts=None, q=None)¶ Calculate forward (G|ij) FFT of all MO pairs. TODO: - Implement simplifications for real orbitals. Args:
- mo_coeff: length-2 list of (nao,nmo) ndarrays
The two sets of MO coefficients to use in calculating the product |ij).
- Returns:
- mo_pairs_G(ngrids, nmoi*nmoj) ndarray
The FFT of the real-space MO pairs.
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pyscf.pbc.ao2mo.eris.get_mo_pairs_invG(cell, mo_coeffs, kpts=None, q=None)¶ Calculate “inverse” (ij|G) FFT of all MO pairs. TODO: - Implement simplifications for real orbitals. Args:
- mo_coeff: length-2 list of (nao,nmo) ndarrays
The two sets of MO coefficients to use in calculating the product |ij).
- Returns:
- mo_pairs_invG(ngrids, nmoi*nmoj) ndarray
The inverse FFTs of the real-space MO pairs.