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https://github.com/LCPQ/quantum_package
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122 lines
3.8 KiB
Fortran
122 lines
3.8 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, nab, m, l, n_up, n_dn, n
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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(:), psi_bilinear_matrix_values_save(:)
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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), psi_bilinear_matrix_values_save(N_det) )
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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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psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
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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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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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double precision :: thresh, E_min, E_max, E_prev
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thresh = 0.d0
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call compute_energy(psi_bilinear_matrix_values_save,E_max,m,norm)
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call i_h_j(psi_det_sorted(1,1,1), psi_det_sorted(1,1,1), N_int, E_min)
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print *, E_min, E_max
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n_up = nab
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n_dn = 0
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do while (n_up > n_dn)
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n = n_dn + (n_up-n_dn)/2
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psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
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do j=1,n
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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_save(k) = 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_save(k) = 0.d0
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endif
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enddo
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endif
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enddo
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call compute_energy(psi_bilinear_matrix_values_save,E,m,norm)
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print '(E9.1,2X,I8,2X,F10.2,2X,F10.6,2X,F12.6)', norm_sort(n), m, &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / &
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dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E
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if (E < target_energy) then
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n_dn = n+1
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else
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n_up = n
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endif
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enddo
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print *, '=========================================================='
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print *, norm_sort(n), target_energy
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deallocate (iorder, norm_sort, psi_bilinear_matrix_values_save)
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end
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subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm)
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implicit none
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BEGIN_DOC
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! Compute an energy when a threshold is applied
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END_DOC
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double precision, intent(in) :: psi_bilinear_matrix_values_save(n_det)
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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integer :: i,j, k, l, m
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double precision :: num, norm, ci, cj, hij, E
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num = 0.d0
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norm = 0.d0
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m = 0
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
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allocate( det_i(N_int,2), det_j(N_int,2))
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!$OMP DO schedule(guided)
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do k=1,n_det
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if (psi_bilinear_matrix_values_save(k) == 0.d0) then
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cycle
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endif
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ci = psi_bilinear_matrix_values_save(k)
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det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
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det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
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do l=1,n_det
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if (psi_bilinear_matrix_values_save(l) == 0.d0) then
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cycle
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endif
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cj = psi_bilinear_matrix_values_save(l)
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det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
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det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
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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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E = num / norm + nuclear_repulsion
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end
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