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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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commit
a264f8bb6f
@ -1,33 +1,12 @@
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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 :: i,j,k, nab, m, l
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double precision :: norm
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integer, allocatable :: iorder(:)
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double precision , allocatable :: norm_sort(:)
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double precision :: e_0(N_states)
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PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
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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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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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double precision, allocatable :: u_0(:,:), v_0(:,:)
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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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@ -35,40 +14,67 @@ program e_curve
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PROVIDE psi_bilinear_matrix_values nuclear_repulsion
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if (.True.) then
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print *, ''
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print *, 'Energy: ', psi_energy(1)+nuclear_repulsion
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endif
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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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print *, '=============================================================================='
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print '(A8,2X,A8,A8,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Na', 'Nb', '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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integer :: na, nb
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thresh = 1.d-10
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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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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nb -= 1
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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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na -= 1
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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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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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thresh = 1.d-8
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do while (N_det > 1)
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nab = n_det_alpha_unique+n_det_beta_unique
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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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na = n_det_alpha_unique
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nb = n_det_beta_unique
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do j=1,nab
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i = iorder(j)
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if ((i<0).and.(nb>1)) then
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nb -= 1
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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 if ((i>0).and.(na>1)) then
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na -= 1
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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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exit
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endif
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enddo
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do k=1,N_states
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psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
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@ -76,30 +82,31 @@ program e_curve
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enddo
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TOUCH psi_det psi_coef
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m = 0
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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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m = m+1
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endif
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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do m=1,n_det
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if (psi_coef_sorted(m,1) == 0.d0) exit
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enddo
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if (m == 0) then
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exit
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N_det = m-1
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TOUCH psi_det psi_coef N_det
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! Avoid providing psi_energy
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if (.True.) then
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double precision :: cost0, cost
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cost0 = elec_alpha_num**3 + elec_beta_num**3
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cost = (na-1) * elec_alpha_num**2 + &
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(nb-1) * elec_beta_num**2 + &
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elec_alpha_num**3 + elec_beta_num**3
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cost = cost/cost0
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double precision :: u_dot_u
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norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
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print '(E9.1,2X,I8,I8,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, N_det, &
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na, nb, cost, norm, psi_energy(1) + nuclear_repulsion
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thresh = thresh * dsqrt(10.d0)
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endif
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E = E_0(1) + nuclear_repulsion
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double precision :: cost0, cost
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cost0 = elec_alpha_num**3 + elec_beta_num**3
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cost = (na-1) * elec_alpha_num**2 + &
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(nb-1) * elec_beta_num**2 + &
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elec_alpha_num**3 + elec_beta_num**3
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cost = cost/cost0
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double precision :: u_dot_u
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norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
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print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, m, &
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cost, norm, psi_energy(1)
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thresh = thresh * dsqrt(10.d0)
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enddo
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print *, '=========================================================='
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