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111 lines
2.7 KiB
Fortran
111 lines
2.7 KiB
Fortran
program print_ij_H_kl_det_v1
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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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! without OMP
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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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implicit none
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: degree
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double precision :: h12
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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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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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! get < d_i d_j | H | d_k d_l > in det basis
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call const_ij_Hdet_kl_sparse()
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end
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! _________________________________________________________________________________________________
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!
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subroutine const_ij_Hdet_kl_sparse()
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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
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integer :: na, nb, i, j, k, l, ii
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double precision :: h12
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double precision :: t1, t2
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print *, ""
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print *, " start const_ij_Hdet_kl_sparse"
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call wall_time(t1)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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ii = 0
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!$OMP PARALLEL DEFAULT(NONE) PRIVATE(i,j,k,l,h12,det1,det2,degree) &
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!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,N_int)
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!$OMP DO
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do l = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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do j = 1, nb
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det1(:,2) = psi_det_beta_unique(:,j)
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call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
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if(degree .gt. 2) cycle
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do k = 1, na
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det2(:,1) = psi_det_alpha_unique(:,k)
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do i = 1, na
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det1(:,1) = psi_det_alpha_unique(:,i)
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call get_excitation_degree(det1,det2,degree,N_int)
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if(degree .gt. 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if(dabs(h12) .le. (1d-9)) cycle
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write(7001, '(4(I8,2X),(F15.8))') i, j, k, l, h12
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(t2)
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print *, " end const_ij_Hdet_kl_sparse after (min) ", (t2-t1)/60.
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print *, ""
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return
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end subroutine const_ij_Hdet_kl_sparse
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! _________________________________________________________________________________________________
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! _________________________________________________________________________________________________
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