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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)¶

Bases: object

get_irrVec(kp, kq, kr)¶

get_transformation(kp, kq, kr)¶

get_uniqueList()¶

transform_irr2full(invec, kp, kq, kr)¶

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)¶