construct_rohf_fock_matrix Subroutine

public subroutine construct_rohf_fock_matrix(p, b, f, variant)

returns ROHF Fock matrix for high spin half filled open shell variant=1 (default) Roothan variant=2 Davidson variant=3 Guest & Saunders

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(basis), intent(in) :: b
type(wf_data), intent(inout) :: f
integer, intent(in), optional :: variant