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Truncated wf a la QMC=Chem
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104
plugins/QmcChem/truncate_wf_spin.irp.f
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104
plugins/QmcChem/truncate_wf_spin.irp.f
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@ -0,0 +1,104 @@
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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, 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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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 mo_bielec_integrals_in_map H_apply_buffer_allocated
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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 :: thresh
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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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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allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
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allocate(u_0(N_states,N_det),v_0(N_states,N_det))
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print *, 'Threshold?'
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read(*,*) thresh
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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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PROVIDE psi_bilinear_matrix_values nuclear_repulsion
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print *, ''
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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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u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
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v_t = 0.d0
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s_t = 0.d0
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_states)
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
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call dtranspose( &
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v_t, &
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size(v_t, 1), &
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v_0, &
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size(v_0, 1), &
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N_states, N_det)
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double precision, external :: u_dot_u, u_dot_v
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do i=1,N_states
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e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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enddo
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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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enddo
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E = E_0(1) + nuclear_repulsion
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norm = u_dot_u(u_0(1,1),N_det)
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print *, 'Number of determinants:', m
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print *, 'Energy', E
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exit
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enddo
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call wf_of_psi_bilinear_matrix()
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call save_wavefunction
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deallocate (iorder, norm_sort)
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end
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@ -1204,3 +1204,36 @@ N_int;;
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END_TEMPLATE
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subroutine wf_of_psi_bilinear_matrix(truncate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate a wave function containing all possible products
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! of alpha and beta determinants
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END_DOC
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logical, intent(in) :: truncate
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integer :: i,j,k
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integer(bit_kind) :: tmp_det(N_int,2)
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integer :: idx
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integer, external :: get_index_in_psi_det_sorted_bit
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double precision :: norm(N_states)
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PROVIDE psi_bilinear_matrix
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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psi_det(1:N_int,1,k) = psi_det_alpha_unique(1:N_int,i)
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psi_det(1:N_int,2,k) = psi_det_beta_unique (1:N_int,j)
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enddo
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psi_coef(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
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TOUCH psi_det psi_coef
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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do while (sum( dabs(psi_coef(N_det,1:N_states)) ) == 0.d0)
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N_det -= 1
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enddo
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SOFT_TOUCH psi_det psi_coef N_det
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end
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