Closed dariavh closed 1 year ago
@xdvriend This PR is quite a bulky one because I introduced a lot of new Partition
-related implementations. I have rebased this branch with develop
to allow for working Docker containers again, but this rebase added a lot of files that do not need your review again. The files unique to this PR are in the Domain
and Partition
folder (hpp
, cpp
, test
and bindings
). I have also added the calculation of probabilities of finding a given distribution of electrons over a set of domains to LinearExpansion
.
Short description
This PR will provide new features regarding the partition of domains, electron numbers and orbitals over the
Domain
s defined byGQCP
.Related issues Closes #1049.
To do
gqcp.hpp
include header and the CMake filesSimplePartition
as a base class for all partitions.DomainPartition
as a base class for partitions of domains.DiscreteDomainPartition
that divides a discrete set of orbitals into domains.overlapWithONV
fromHubbardDomain
toDiscreteDomain
.ONVPartition
to create new ONVs for each (discrete) domain separately.ElectronPartition
(spin-unresolved and spin-resolved) to specify the electron occupation in each domain.