135 lines
4.8 KiB
Fortran
135 lines
4.8 KiB
Fortran
subroutine give_all_perm_for_three_e(n,l,k,m,j,i,idx_list,phase)
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implicit none
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BEGIN_DOC
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! returns all the list of permutting indices for the antimmetrization of
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!
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! (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
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!
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! idx_list(:,i) == list of the 6 indices corresponding the permutation "i"
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!
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! phase(i) == phase of the permutation "i"
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!
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! there are in total 6 permutations with different indices
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END_DOC
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integer, intent(in) :: n,l,k,m,j,i
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integer, intent(out) :: idx_list(6,6)
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double precision :: phase(6)
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integer :: list(6)
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!!! CYCLIC PERMUTATIONS
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phase(1:3) = 1.d0
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!!! IDENTITY PERMUTATION
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list = (/n,l,k,m,j,i/)
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idx_list(:,1) = list(:)
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!!! FIRST CYCLIC PERMUTATION
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list = (/n,l,k,j,i,m/)
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idx_list(:,2) = list(:)
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!!! FIRST CYCLIC PERMUTATION
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list = (/n,l,k,i,m,j/)
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idx_list(:,3) = list(:)
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!!! NON CYCLIC PERMUTATIONS
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phase(1:3) = -1.d0
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!!! PARTICLE 1 is FIXED
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list = (/n,l,k,j,m,i/)
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idx_list(:,4) = list(:)
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!!! PARTICLE 2 is FIXED
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list = (/n,l,k,i,j,m/)
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idx_list(:,5) = list(:)
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!!! PARTICLE 3 is FIXED
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list = (/n,l,k,m,i,j/)
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idx_list(:,6) = list(:)
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end
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! ---
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double precision function sym_3_e_int_from_6_idx_tensor(n, l, k, m, j, i)
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BEGIN_DOC
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! returns all good combinations of permutations of integrals with the good signs
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!
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! for a given (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
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END_DOC
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implicit none
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integer, intent(in) :: n, l, k, m, j, i
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PROVIDE mo_l_coef mo_r_coef
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sym_3_e_int_from_6_idx_tensor = three_body_ints_bi_ort(n,l,k,m,j,i) & ! direct
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+ three_body_ints_bi_ort(n,l,k,j,i,m) & ! 1st cyclic permutation
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+ three_body_ints_bi_ort(n,l,k,i,m,j) & ! 2nd cyclic permutation
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- three_body_ints_bi_ort(n,l,k,j,m,i) & ! elec 1 is kept fixed
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- three_body_ints_bi_ort(n,l,k,i,j,m) & ! elec 2 is kept fixed
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- three_body_ints_bi_ort(n,l,k,m,i,j) ! elec 3 is kept fixed
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return
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end
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! ---
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double precision function direct_sym_3_e_int(n,l,k,m,j,i)
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implicit none
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BEGIN_DOC
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! returns all good combinations of permutations of integrals with the good signs
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!
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! for a given (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
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END_DOC
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integer, intent(in) :: n,l,k,m,j,i
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double precision :: integral
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direct_sym_3_e_int = 0.d0
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call give_integrals_3_body_bi_ort(n,l,k,m,j,i,integral) ! direct
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direct_sym_3_e_int += integral
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call give_integrals_3_body_bi_ort(n,l,k,j,i,m,integral) ! 1st cyclic permutation
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direct_sym_3_e_int += integral
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call give_integrals_3_body_bi_ort(n,l,k,i,m,j,integral) ! 2nd cyclic permutation
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direct_sym_3_e_int += integral
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call give_integrals_3_body_bi_ort(n,l,k,j,m,i,integral) ! elec 1 is kept fixed
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direct_sym_3_e_int += -integral
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call give_integrals_3_body_bi_ort(n,l,k,i,j,m,integral) ! elec 2 is kept fixed
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direct_sym_3_e_int += -integral
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call give_integrals_3_body_bi_ort(n,l,k,m,i,j,integral) ! elec 3 is kept fixed
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direct_sym_3_e_int += -integral
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end
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! ---
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double precision function three_e_diag_parrallel_spin(m, j, i)
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implicit none
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integer, intent(in) :: i, j, m
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PROVIDE mo_l_coef mo_r_coef
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three_e_diag_parrallel_spin = three_e_3_idx_direct_bi_ort(m,j,i) ! direct
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three_e_diag_parrallel_spin += three_e_3_idx_cycle_1_bi_ort(m,j,i) + three_e_3_idx_cycle_2_bi_ort(m,j,i) & ! two cyclic permutations
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- three_e_3_idx_exch23_bi_ort (m,j,i) - three_e_3_idx_exch13_bi_ort(m,j,i) & ! two first exchange
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- three_e_3_idx_exch12_bi_ort (m,j,i) ! last exchange
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return
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end
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! ---
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double precision function three_e_single_parrallel_spin(m,j,k,i)
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implicit none
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integer, intent(in) :: i,k,j,m
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three_e_single_parrallel_spin = three_e_4_idx_direct_bi_ort(m,j,k,i) ! direct
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three_e_single_parrallel_spin += three_e_4_idx_cycle_1_bi_ort(m,j,k,i) + three_e_4_idx_cycle_1_bi_ort(j,m,k,i) & ! two cyclic permutations
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- three_e_4_idx_exch23_bi_ort(m,j,k,i) - three_e_4_idx_exch13_bi_ort(m,j,k,i) & ! two first exchange
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- three_e_4_idx_exch13_bi_ort(j,m,k,i) ! last exchange
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! TODO
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! use transpose
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end
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double precision function three_e_double_parrallel_spin(m,l,j,k,i)
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implicit none
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integer, intent(in) :: i,k,j,m,l
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three_e_double_parrallel_spin = three_e_5_idx_direct_bi_ort(m,l,j,k,i) ! direct
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three_e_double_parrallel_spin += three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) + three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) & ! two cyclic permutations
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- three_e_5_idx_exch23_bi_ort(m,l,j,k,i) - three_e_5_idx_exch13_bi_ort(m,l,j,k,i) & ! two first exchange
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! - three_e_5_idx_exch12_bi_ort(m,l,j,k,i) ! last exchange
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- three_e_5_idx_direct_bi_ort(m,l,i,k,j) ! last exchange
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end
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