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]#