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

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

Assemble 4-index electron repulsion integrals. Returns:

(nmo1*nmo2, nmo3*nmo4) ndarray

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.

Module contents