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289 lines
9.2 KiB
Fortran
289 lines
9.2 KiB
Fortran
subroutine provide_all_three_ints_bi_ortho
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implicit none
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BEGIN_DOC
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! routine that provides all necessary three-electron integrals
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END_DOC
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if(three_body_h_tc)then
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PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
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PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
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PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_cycle_2_bi_ort
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PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
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endif
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if(.not.double_normal_ord)then
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PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
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PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
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else
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PROVIDE normal_two_body_bi_orth
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endif
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end
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subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
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BEGIN_DOC
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! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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double precision, intent(out) :: hthree
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integer :: occ(Nint*bit_kind_size,2)
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integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
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integer(bit_kind) :: key_i_core(Nint,2)
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double precision :: direct_int, exchange_int
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double precision :: sym_3_e_int_from_6_idx_tensor
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double precision :: three_e_diag_parrallel_spin
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if(core_tc_op)then
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do i = 1, Nint
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key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core,occ,Ne,Nint)
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else
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call bitstring_to_list_ab(key_i,occ,Ne,Nint)
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endif
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hthree = 0.d0
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if(Ne(1)+Ne(2).ge.3)then
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!! ! alpha/alpha/beta three-body
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do i = 1, Ne(1)
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ii = occ(i,1)
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do j = i+1, Ne(1)
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jj = occ(j,1)
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do m = 1, Ne(2)
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mm = occ(m,2)
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! direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) USES THE 6-IDX TENSOR
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! exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) USES THE 6-IDX TENSOR
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
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exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
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hthree += direct_int - exchange_int
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enddo
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enddo
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enddo
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! beta/beta/alpha three-body
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do i = 1, Ne(2)
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ii = occ(i,2)
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do j = i+1, Ne(2)
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jj = occ(j,2)
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do m = 1, Ne(1)
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mm = occ(m,1)
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
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exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
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hthree += direct_int - exchange_int
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enddo
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enddo
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enddo
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! alpha/alpha/alpha three-body
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do i = 1, Ne(1)
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ii = occ(i,1) ! 1
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do j = i+1, Ne(1)
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jj = occ(j,1) ! 2
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do m = j+1, Ne(1)
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mm = occ(m,1) ! 3
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! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
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hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
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enddo
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enddo
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enddo
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! beta/beta/beta three-body
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do i = 1, Ne(2)
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ii = occ(i,2) ! 1
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do j = i+1, Ne(2)
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jj = occ(j,2) ! 2
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do m = j+1, Ne(2)
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mm = occ(m,2) ! 3
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! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
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hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
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enddo
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enddo
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enddo
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endif
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end
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subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
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BEGIN_DOC
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! <key_j | H_tilde | key_i> for single excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
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!!
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!! WARNING !!
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!
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! Non hermitian !!
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
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double precision, intent(out) :: hthree
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integer :: occ(Nint*bit_kind_size,2)
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integer :: Ne(2),i,j,ii,jj,ispin,jspin,k,kk
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integer :: degree,exc(0:2,2,2)
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integer :: h1, p1, h2, p2, s1, s2
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double precision :: direct_int,phase,exchange_int,three_e_single_parrallel_spin
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double precision :: sym_3_e_int_from_6_idx_tensor
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integer :: other_spin(2)
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integer(bit_kind) :: key_j_core(Nint,2),key_i_core(Nint,2)
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other_spin(1) = 2
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other_spin(2) = 1
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hthree = 0.d0
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call get_excitation_degree(key_i,key_j,degree,Nint)
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if(degree.ne.1)then
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return
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endif
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if(core_tc_op)then
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do i = 1, Nint
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key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
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key_j_core(i,1) = xor(key_j(i,1),core_bitmask(i,1))
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key_j_core(i,2) = xor(key_j(i,2),core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
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else
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call bitstring_to_list_ab(key_i, occ, Ne, Nint)
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endif
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call get_single_excitation(key_i, key_j, exc, phase, Nint)
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call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
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! alpha/alpha/beta three-body
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! print*,'IN SLAT RULES'
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if(Ne(1)+Ne(2).ge.3)then
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! hole of spin s1 :: contribution from purely other spin
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ispin = other_spin(s1) ! ispin is the other spin than s1
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do i = 1, Ne(ispin) ! i is the orbitals of the other spin than s1
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ii = occ(i,ispin)
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do j = i+1, Ne(ispin) ! j has the same spin than s1
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jj = occ(j,ispin)
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! is == ispin in ::: s1 is is s1 is is s1 is is s1 is is
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! < h1 j i | p1 j i > - < h1 j i | p1 i j >
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!
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direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
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exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
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hthree += direct_int - exchange_int
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enddo
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enddo
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! hole of spin s1 :: contribution from mixed other spin / same spin
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do i = 1, Ne(ispin) ! other spin
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ii = occ(i,ispin) ! other spin
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do j = 1, Ne(s1) ! same spin
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jj = occ(j,s1) ! same spin
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direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
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exchange_int = three_e_4_idx_exch13_bi_ort(jj,ii,p1,h1)
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! < h1 j i | p1 j i > - < h1 j i | j p1 i >
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hthree += direct_int - exchange_int
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enddo
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enddo
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!
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! hole of spin s1 :: PURE SAME SPIN CONTRIBUTIONS !!!
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do i = 1, Ne(s1)
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ii = occ(i,s1)
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do j = i+1, Ne(s1)
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jj = occ(j,s1)
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! ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
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hthree += three_e_single_parrallel_spin(jj,ii,p1,h1) ! USES THE 4-IDX TENSOR
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enddo
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enddo
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endif
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hthree *= phase
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end
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! ---
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subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
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BEGIN_DOC
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! <key_j | H_tilde | key_i> for double excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
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!!
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!! WARNING !!
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!
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! Non hermitian !!
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
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double precision, intent(out) :: hthree
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integer :: occ(Nint*bit_kind_size,2)
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integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
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integer :: degree,exc(0:2,2,2)
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integer :: h1, p1, h2, p2, s1, s2
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double precision :: phase
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integer :: other_spin(2)
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integer(bit_kind) :: key_i_core(Nint,2)
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double precision :: direct_int,exchange_int,sym_3_e_int_from_6_idx_tensor
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double precision :: three_e_double_parrallel_spin
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other_spin(1) = 2
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other_spin(2) = 1
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call get_excitation_degree(key_i, key_j, degree, Nint)
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hthree = 0.d0
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if(degree.ne.2)then
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return
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endif
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if(core_tc_op) then
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do i = 1, Nint
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key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
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else
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call bitstring_to_list_ab(key_i, occ, Ne, Nint)
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endif
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call get_double_excitation(key_i, key_j, exc, phase, Nint)
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call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
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if(Ne(1)+Ne(2).ge.3)then
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if(s1==s2)then ! same spin excitation
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ispin = other_spin(s1)
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do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
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mm = occ(m,ispin)
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direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
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exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
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hthree += direct_int - exchange_int
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enddo
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do m = 1, Ne(s1) ! pure contribution from s1
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mm = occ(m,s1)
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hthree += three_e_double_parrallel_spin(mm,p2,h2,p1,h1)
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enddo
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else ! different spin excitation
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do m = 1, Ne(s1)
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mm = occ(m,s1) !
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direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
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exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
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hthree += direct_int - exchange_int
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enddo
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do m = 1, Ne(s2)
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mm = occ(m,s2) !
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direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
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exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
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hthree += direct_int - exchange_int
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enddo
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endif
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endif
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hthree *= phase
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end
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! ---
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