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https://github.com/LCPQ/quantum_package
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109 lines
3.1 KiB
Fortran
109 lines
3.1 KiB
Fortran
program e_curve
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use bitmasks
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implicit none
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integer :: i,j,k, kk, nab, m, l
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double precision :: norm, E, hij, num, ci, cj
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integer, allocatable :: iorder(:)
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double precision , allocatable :: norm_sort(:)
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PROVIDE mo_bielec_integrals_in_map
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nab = n_det_alpha_unique+n_det_beta_unique
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allocate ( norm_sort(0:nab), iorder(0:nab) )
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norm_sort(0) = 0.d0
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iorder(0) = 0
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do i=1,n_det_alpha_unique
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norm_sort(i) = det_alpha_norm(i)
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iorder(i) = i
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enddo
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do i=1,n_det_beta_unique
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norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
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iorder(i+n_det_alpha_unique) = -i
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enddo
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call dsort(norm_sort(1),iorder(1),nab)
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if (.not.read_wf) then
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stop 'Please set read_wf to true'
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endif
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PROVIDE psi_bilinear_matrix_values nuclear_repulsion
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print *, ''
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print *, '=============================='
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print *, 'Energies at different cut-offs'
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print *, '=============================='
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print *, ''
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print *, '=========================================================='
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print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
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print *, '=========================================================='
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double precision :: thresh
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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thresh = 1.d-10
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do j=0,nab
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i = iorder(j)
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if (i<0) then
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == -i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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endif
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enddo
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else
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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endif
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enddo
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endif
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if (thresh > norm_sort(j)) then
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cycle
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endif
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num = 0.d0
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norm = 0.d0
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m = 0
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,kk,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
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allocate( det_i(N_int,2), det_j(N_int,2))
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!$OMP DO SCHEDULE(guided)
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do k=1,n_det
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if (psi_bilinear_matrix_values(k,1) == 0.d0) then
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cycle
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endif
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ci = psi_bilinear_matrix_values(k,1)
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do kk=1,N_int
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det_i(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(k))
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det_i(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(k))
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enddo
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do l=1,n_det
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if (psi_bilinear_matrix_values(l,1) == 0.d0) then
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cycle
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endif
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cj = psi_bilinear_matrix_values(l,1)
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do kk=1,N_int
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det_j(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(l))
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det_j(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(l))
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enddo
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call i_h_j(det_i, det_j, N_int, hij)
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num = num + ci*cj*hij
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enddo
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norm = norm + ci*ci
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m = m+1
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enddo
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!$OMP END DO
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deallocate (det_i,det_j)
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!$OMP END PARALLEL
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if (m == 0) then
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exit
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endif
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E = num / norm + nuclear_repulsion
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print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', thresh, m, &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
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thresh = thresh * 2.d0
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enddo
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print *, '=========================================================='
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deallocate (iorder, norm_sort)
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end
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