pyscf.pbc.mpicc package

Submodules

pyscf.pbc.mpicc.kccsd_rhf module

pyscf.pbc.mpicc.kintermediates_rhf module

pyscf.pbc.mpicc.mpi_kpoint_helper module

class pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list(cell, kpts)[source]

Bases: object

get_irrVec(kp, kq, kr)[source]
get_transformation(kp, kq, kr)[source]
get_uniqueList()[source]
transform_irr2full(invec, kp, kq, kr)[source]

Module contents

pyscf.pbc.mpicc.KCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None)
pyscf.pbc.mpicc.KRCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None)[source]