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Added a function to get all single excitation on cfg and identify the type #143.
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@ -207,6 +207,10 @@ subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,e
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logical :: isparticleSOMO
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logical :: isparticleSOMO
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logical :: isholeDOMO
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logical :: isholeDOMO
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logical :: isparticleVMO
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logical :: isparticleVMO
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isholeSOMO = .False.
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isholeDOMO = .False.
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isparticleSOMO = .False.
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isparticleVMO = .False.
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ASSERT (i_hole > 0)
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ASSERT (i_hole > 0)
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ASSERT (i_particle <= mo_num)
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ASSERT (i_particle <= mo_num)
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@ -332,3 +336,44 @@ subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
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enddo
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enddo
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end
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end
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subroutine generate_all_singles_cfg_with_type(cfg,singles,ex_type_singles,n_singles,Nint)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Generate all single excitation wrt a configuration
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!
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! n_singles : on input, max number of singles :
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! elec_alpha_num * (mo_num - elec_beta_num)
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! on output, number of generated singles
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! ex_type_singles : on output contains type of excitations :
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!
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END_DOC
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integer, intent(in) :: Nint
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integer, intent(inout) :: n_singles
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integer, intent(out) :: ex_type_singles(*)
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integer(bit_kind), intent(in) :: cfg(Nint,2)
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integer(bit_kind), intent(out) :: singles(Nint,2,*)
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integer :: i,k, n_singles_ma, i_hole, i_particle, ex_type
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integer(bit_kind) :: single(Nint,2)
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logical :: i_ok
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n_singles = 0
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!TODO
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!Make list of Somo and Domo for holes
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!Make list of Unocc and Somo for particles
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do i_hole = 1, mo_num
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do i_particle = 1, mo_num
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call do_single_excitation_cfg_with_type(cfg,single,i_hole,i_particle,ex_type,i_ok)
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if (i_ok) then
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n_singles = n_singles + 1
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do k=1,Nint
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singles(k,1,n_singles) = single(k,1)
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singles(k,2,n_singles) = single(k,2)
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ex_type_singles(n_singles) = ex_type
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enddo
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endif
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enddo
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enddo
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end
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