elec_config Module

module to specify electronic configuration/ occupation pattern in molecules copied parts from XATOM to XMOLECULE


Uses


Subroutines

public subroutine occ_to_index(occ, i)

maps index to occupation pattern

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: occ(:)
integer, intent(out) :: i

public subroutine index_to_occ(i, occ)

maps occupation pattern to index

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: i
integer, intent(inout) :: occ(:)