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; int2alloc=nothing)

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

By default the reduced (active) 2-e integrals are reordered into a new in-memory array. Pass int2alloc(key, dims) -> array (e.g. an mmap allocator; key ∈ "int2", "int2aa", "int2bb", "int2ab") to write the reduced integrals straight onto a memory-mapped scratch file instead — this avoids materializing the active block in memory and any extra copy.