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Added a function to get all single excitation on cfg and identify the type #143.

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v1j4y 2021-02-01 08:53:24 +01:00
parent 210dfd3034
commit e9b3f0527e
1 changed files with 45 additions and 0 deletions
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45
src/determinants/create_excitations.irp.f
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@ -207,6 +207,10 @@ subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,e
logical :: isparticleSOMO
logical :: isholeDOMO
logical :: isparticleVMO
isholeSOMO = .False.
isholeDOMO = .False.
isparticleSOMO = .False.
isparticleVMO = .False.
ASSERT (i_hole > 0)
ASSERT (i_particle <= mo_num)
@ -332,3 +336,44 @@ 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)
implicit none
use bitmasks
BEGIN_DOC
! Generate all single excitation wrt a configuration
!
! n_singles : on input, max number of singles :
! elec_alpha_num * (mo_num - elec_beta_num)
! on output, number of generated singles
! ex_type_singles : on output contains type of excitations :
!
END_DOC
integer, intent(in) :: Nint
integer, intent(inout) :: n_singles
integer, intent(out) :: ex_type_singles(*)
integer(bit_kind), intent(in) :: cfg(Nint,2)
integer(bit_kind), intent(out) :: singles(Nint,2,*)
integer :: i,k, n_singles_ma, i_hole, i_particle, ex_type
integer(bit_kind) :: single(Nint,2)
logical :: i_ok
n_singles = 0
!TODO
!Make list of Somo and Domo for holes
!Make list of Unocc and Somo for particles
do i_hole = 1, mo_num
do i_particle = 1, mo_num
call do_single_excitation_cfg_with_type(cfg,single,i_hole,i_particle,ex_type,i_ok)
if (i_ok) then
n_singles = n_singles + 1
do k=1,Nint
singles(k,1,n_singles) = single(k,1)
singles(k,2,n_singles) = single(k,2)
ex_type_singles(n_singles) = ex_type
enddo
endif
enddo
enddo
end