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Working on getting singly excited CFGs. #143.

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v1j4y 2021-02-09 12:34:34 +01:00
parent 5f8ed8bb9d
commit 6940f77618
1 changed files with 5 additions and 1 deletions
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src/determinants/create_excitations.irp.f
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@ -336,7 +336,7 @@ subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
enddo enddo
end 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 implicit none
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
@ -350,7 +350,9 @@ subroutine generate_all_singles_cfg_with_type(cfg,singles,ex_type_singles,n_sing
END_DOC END_DOC
integer, intent(in) :: Nint integer, intent(in) :: Nint
integer, intent(inout) :: n_singles integer, intent(inout) :: n_singles
integer, intent(out) :: idxs_singles(*)
integer, intent(out) :: ex_type_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(in) :: cfg(Nint,2)
integer(bit_kind), intent(out) :: singles(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,1,n_singles) = single(k,1)
singles(k,2,n_singles) = single(k,2) singles(k,2,n_singles) = single(k,2)
ex_type_singles(n_singles) = ex_type ex_type_singles(n_singles) = ex_type
pq_singles(1,n_singles) = i_hole ! p
pq_singles(1,n_singles) = i_particle ! q
enddo enddo
endif endif
enddo enddo