pyscf.pbc.ao2mo package#

Submodules#

This ao2mo module is kept for backward compatibility. It’s recommended to use pyscf.pbc.df module to get 2e MO integrals

pyscf.pbc.ao2mo.eris.assemble_eri(cell, orb_pair_invG1, orb_pair_G2, q=None, verbose=4)[source]#

Assemble 4-index electron repulsion integrals.

pyscf.pbc.ao2mo.eris.general(cell, mo_coeffs, kpts=None, compact=False)[source]#: pyscf-style wrapper to get MO 2-el integrals.

pyscf.pbc.ao2mo.eris.get_ao_eri(cell, kpts=None)[source]#: Convenience function to return AO 2-el integrals.

pyscf.pbc.ao2mo.eris.get_ao_pairs_G(cell, kpts=None)[source]#

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.

pyscf.pbc.ao2mo.eris.get_mo_eri(cell, mo_coeffs, kpts=None)[source]#: Convenience function to return MO 2-el integrals.

pyscf.pbc.ao2mo.eris.get_mo_pairs_G(cell, mo_coeffs, kpts=None, q=None)[source]#

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.

pyscf.pbc.ao2mo.eris.get_mo_pairs_invG(cell, mo_coeffs, kpts=None, q=None)[source]#

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.