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complex slater_rules_wee_mono
This commit is contained in:
Kevin Gasperich
parent
5ee3fc6e43
commit
0e31cfee7f
@ -361,3 +361,195 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
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end select
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end select
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end
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end
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!==============================================================================!
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! !
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! Complex !
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! !
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!==============================================================================!
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subroutine i_Wee_j_single_complex(key_i,key_j,Nint,spin,hij)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a
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! single excitation.
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END_DOC
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integer, intent(in) :: Nint, spin
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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complex*16, intent(out) :: hij
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integer :: exc(0:2,2)
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double precision :: phase
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PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
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call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
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call single_excitation_wee_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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end
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subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
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! a single excitation.
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END_DOC
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integer, intent(in) :: Nint, spin
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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complex*16, intent(out) :: hij
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integer :: exc(0:2,2)
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double precision :: phase
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call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
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integer :: m,p
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m = exc(1,1)
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p = exc(1,2)
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hij = phase * mo_one_e_integrals_complex(m,p)
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end
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subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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complex*16, intent(out) :: hij
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integer :: degree,m,p
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double precision :: diag_h_mat_elem_one_e,phase
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integer :: exc(0:2,2,2)
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call get_excitation_degree(key_i,key_j,degree,Nint)
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hij = (0.d0,0.d0)
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if(degree>1)then
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return
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endif
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if(degree==0)then
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hij = dcmplx(diag_H_mat_elem_one_e(key_i,N_int),0.d0)
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else
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha
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m = exc(1,1,1)
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p = exc(1,2,1)
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else
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! Mono beta
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m = exc(1,1,2)
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p = exc(1,2,2)
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endif
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hij = phase * mo_one_e_integrals_complex(m,p)
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endif
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end
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subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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complex*16, intent(out) :: hij
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integer :: exc(0:2,2,2)
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integer :: degree
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complex*16 :: get_two_e_integral_complex
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem, phase,phase_2
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integer :: n_occ_ab(2)
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals_complex ref_bitmask_two_e_energy
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
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ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
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hij = (0.d0,0.d0)
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!DIR$ FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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integer :: spin
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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if(exc(1,1,1) == exc(1,2,2) )then
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hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) ==exc(1,1,2))then
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hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_two_e_integral_complex( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
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endif
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_two_e_integral_complex( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
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get_two_e_integral_complex( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_two_e_integral_complex( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
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get_two_e_integral_complex( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
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endif
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case (1)
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha
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m = exc(1,1,1)
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p = exc(1,2,1)
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spin = 1
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else
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! Mono beta
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m = exc(1,1,2)
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p = exc(1,2,2)
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spin = 2
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endif
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call single_excitation_wee_complex(key_i,key_j,p,m,spin,phase,hij)
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case (0)
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double precision :: diag_wee_mat_elem
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hij = dcmplx(diag_wee_mat_elem(key_i,Nint),0.d0)
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end select
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end
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@ -8,7 +8,7 @@ general:
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determinants:
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determinants:
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(done) connected_to_ref.irp.f
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(done) connected_to_ref.irp.f
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(done) create_excitations.irp.f
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(done) create_excitations.irp.f
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(done?)density_matrix{,_complex}.irp.f
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(done?) density_matrix{,_complex}.irp.f
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no one_e_dm_dagger_mo_spin_index_complex
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no one_e_dm_dagger_mo_spin_index_complex
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need to test for complex
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need to test for complex
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(done) determinants_bitmasks.irp.f
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(done) determinants_bitmasks.irp.f
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@ -45,11 +45,11 @@ determinants:
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made copies of needed functions for complex
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made copies of needed functions for complex
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still need to do implementation
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still need to do implementation
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(done) single_excitations.irp.f
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(done) single_excitations.irp.f
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(done?)single_excitation_two_e.irp.f
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(done?) single_excitation_two_e.irp.f
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(****) slater_rules.irp.f
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(****) slater_rules.irp.f
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made copies of needed functions for complex
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made copies of needed functions for complex
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still need to do implementation
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still need to do implementation
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(****) slater_rules_wee_mono.irp.f
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(done?) slater_rules_wee_mono.irp.f
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(done) sort_dets_ab.irp.f
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(done) sort_dets_ab.irp.f
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spindeterminants.ezfio_config
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spindeterminants.ezfio_config
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need svd complex?
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need svd complex?
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