From 6940f77618fbff929150142abce1491bae365bf0 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 9 Feb 2021 12:34:34 +0100 Subject: [PATCH] Working on getting singly excited CFGs. #143. --- src/determinants/create_excitations.irp.f | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/determinants/create_excitations.irp.f b/src/determinants/create_excitations.irp.f index 696d0b4e..c0b001c5 100644 --- a/src/determinants/create_excitations.irp.f +++ b/src/determinants/create_excitations.irp.f @@ -336,7 +336,7 @@ subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint) enddo end -subroutine generate_all_singles_cfg_with_type(cfg,singles,ex_type_singles,n_singles,Nint) +subroutine generate_all_singles_cfg_with_type(cfg,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint) implicit none use bitmasks BEGIN_DOC @@ -350,7 +350,9 @@ subroutine generate_all_singles_cfg_with_type(cfg,singles,ex_type_singles,n_sing END_DOC integer, intent(in) :: Nint integer, intent(inout) :: n_singles + integer, intent(out) :: idxs_singles(*) integer, intent(out) :: ex_type_singles(*) + real*8 , intent(out) :: pq_singles(2,*) integer(bit_kind), intent(in) :: cfg(Nint,2) integer(bit_kind), intent(out) :: singles(Nint,2,*) @@ -371,6 +373,8 @@ subroutine generate_all_singles_cfg_with_type(cfg,singles,ex_type_singles,n_sing singles(k,1,n_singles) = single(k,1) singles(k,2,n_singles) = single(k,2) ex_type_singles(n_singles) = ex_type + pq_singles(1,n_singles) = i_hole ! p + pq_singles(1,n_singles) = i_particle ! q enddo endif enddo