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https://gitlab.com/scemama/qp_plugins_scemama.git
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258 lines
9.5 KiB
Fortran
258 lines
9.5 KiB
Fortran
program printSQ_ij_T_kl
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implicit none
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BEGIN_DOC
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! perturbative approach to build psi_postsvd
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END_DOC
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read_wf = .True.
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TOUCH read_wf
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PROVIDE N_int
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call run()
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end
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subroutine run
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USE OMP_LIB
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USE bitmasks
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implicit none
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: degree, i_state
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double precision :: h12
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integer :: i, j, k, l
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double precision, allocatable :: T(:,:,:,:)
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double precision :: ti, tf
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integer :: nb_taches
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!$OMP PARALLEL
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nb_taches = OMP_GET_NUM_THREADS()
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!$OMP END PARALLEL
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call wall_time(ti)
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i_state = 1
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det1(:,1) = psi_det_alpha_unique(:,1)
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det2(:,1) = psi_det_alpha_unique(:,1)
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det1(:,2) = psi_det_beta_unique(:,1)
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det2(:,2) = psi_det_beta_unique(:,1)
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call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
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call get_excitation_degree(det1,det2,degree,N_int)
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call i_H_j(det1, det2, N_int, h12)
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! ---------------------------------------------------------------------------------------
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! construct the initial CI matrix
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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print *, ' CI matrix :', n_det_alpha_unique,'x',n_det_beta_unique
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print *, ' N det :', N_det
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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allocate( T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique) )
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call const_2b(T)
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open(UNIT=11, FILE="ij_T_kl.dat", ACTION="WRITE")
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do i = 1, n_det_alpha_unique
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do j = 1, n_det_beta_unique
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do k = 1, n_det_alpha_unique
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do l = 1, n_det_beta_unique
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write(11, '(E15.7)') T(i,j,k,l)
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!write(11, '(4(I5,2X), 5X, E15.7)') i, j, k, l, T(i,j,k,l)
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enddo
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enddo
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enddo
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enddo
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close(11)
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deallocate( T )
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call wall_time(tf)
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print *, ' ___________________________________________________________________'
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print *, ' '
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!print *, " Execution avec ", nb_taches, " threads"
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print *, " Execution avec 1 threads"
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print *, " total elapsed time (min) = ", (tf-ti)/60.d0
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print *, ' ___________________________________________________________________'
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end
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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subroutine const_2b(T)
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USE bitmasks
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implicit none
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double precision, external :: get_two_e_integral
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double precision, intent(out) :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
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integer :: na, nb
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integer :: i, k, j, l
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integer(bit_kind) :: psi_ij(N_int,2), psi_kl(N_int,2)
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double precision :: phase
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integer :: degree, h1, h2, p1, p2, s1, s2, e1, e2
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integer :: ii, jj
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integer :: exc(0:2,2,2)
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integer :: occ(N_int*bit_kind_size,2), n_occ_alpha
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double precision :: two_body_fact
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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T(:,:,:,:) = 0.d0
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! -----------------------------------------------------------------------------------------------------------------
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do i = 1, na
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psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
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do j = 1, nb
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psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
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call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
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do k = 1, na
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psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
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do l = 1, nb
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psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
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call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
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two_body_fact = 0.d0
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if(degree .eq. 2) then
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call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
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call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
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select case(s1+s2)
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case(2,4)
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two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
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case(3)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
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end select
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else if(degree .eq. 1) then
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call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
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call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
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select case(s1)
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case(1)
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do ii = 1, elec_alpha_num
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p2 = occ(ii,1)
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h2 = p2
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
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two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
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enddo
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do ii = 1, elec_beta_num
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p2 = occ(ii,2)
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h2 = p2
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
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enddo
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case(2)
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do ii = 1, elec_alpha_num
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p2 = occ(ii,1)
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h2 = p2
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
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enddo
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do ii = 1, elec_beta_num
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p2 = occ(ii,2)
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h2 = p2
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
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two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
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two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
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two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
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enddo
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end select
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else if(degree .eq. 0) then
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do ii = 1, elec_alpha_num
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e1 = occ(ii,1)
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do jj = 1, elec_alpha_num
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e2 = occ(jj,1)
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two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
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two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
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enddo
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do jj = 1, elec_beta_num
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e2 = occ(jj,2)
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two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
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two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
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enddo
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enddo
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do ii = 1, elec_beta_num
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e1 = occ(ii,2)
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do jj = 1, elec_beta_num
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e2 = occ(jj,2)
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two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
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two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
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enddo
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enddo
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end if
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T(i,j,k,l) = two_body_fact
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enddo
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enddo
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enddo
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enddo
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! -----------------------------------------------------------------------------------------------------------------
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return
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end subroutine const_2b
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