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130 lines
3.2 KiB
FortranFixed
130 lines
3.2 KiB
FortranFixed
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program print_ij_H_kl_det
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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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USE OMP_LIB
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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(kind=8) :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
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real(kind=8) :: W_tot_time
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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 SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
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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 *, ' CISD 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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! get < d_i d_j | H | d_k d_l > in det basis
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call const_ij_H_kl_det()
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call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
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W_tot_time = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
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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) = ", W_tot_time/60.d0
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print *, ' ___________________________________________________________________'
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end
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subroutine const_ij_H_kl_det()
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implicit none
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integer(bit_kind) :: det1(N_int,2)
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integer(bit_kind) :: det2(N_int,2)
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integer :: degree, na, nb
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integer :: i, j, k, l
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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_H_kl_det"
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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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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(h12 .eq. 0.d0) cycle
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write(7000, '(4(I4,2X),(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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call wall_time(t2)
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print *, " end const_ij_H_kl_det after (min) ", (t2-t1)/60.
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print *, ""
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return
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end subroutine const_ij_H_kl_det
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