Dump tools

DumpTools module

Tools for manipulating FCIDump files.

freeze_orbs_in_dump(EC::ECInfo, freeze_orbs::AbstractString)

Freeze orbitals in FCIDump file EC.fd according to a string of indices freeze_orbs.

freeze_orbs is a string of indices in format "1-4+6-8" where - denotes a range and + denotes a list of indices or "1:4;6:8" where : denotes a range and ; denotes a list of indices (== [1,2,3,4,6,7,8]).

freeze_orbs_in_dump(EC::ECInfo, freeze_orbs)

Freeze orbitals in FCIDump file EC.fd according to an array or range freeze_orbs.