pyscf.agf2 package

Submodules

pyscf.agf2.aux module

pyscf.agf2.chempot module

pyscf.agf2.chkfile module

pyscf.agf2.dfragf2 module

pyscf.agf2.dfuagf2 module

pyscf.agf2.mpi_helper module

MPI helper functions using mpi4py

pyscf.agf2.mpi_helper.allreduce(sendbuf, root=0, op=None)[source]
pyscf.agf2.mpi_helper.allreduce_safe_inplace(array)[source]
pyscf.agf2.mpi_helper.barrier()[source]
pyscf.agf2.mpi_helper.bcast(buf, root=0)[source]
pyscf.agf2.mpi_helper.bcast_dict(buf, root=0)[source]
pyscf.agf2.mpi_helper.nrange(start, stop=None, step=1)[source]
pyscf.agf2.mpi_helper.prange(start, stop, step)[source]

lib.prange() distributed over MPI processes. Returns the range for a single MPI rank.

pyscf.agf2.mpi_helper.reduce(sendbuf, root=0, op=None)[source]

pyscf.agf2.ragf2 module

pyscf.agf2.ragf2_slow module

pyscf.agf2.uagf2 module

pyscf.agf2.uagf2_slow module

Module contents