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qp2/plugins/local/tc_bi_ortho/symmetrized_3_e_int.irp.f

135 lines
4.8 KiB
Fortran

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