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https://github.com/LCPQ/quantum_package
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L3 weight
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@ -1,26 +1,4 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weight of the states in the selection : 1/(sum_i c_i^4)
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END_DOC
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integer :: i,k
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double precision :: c
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print *, 'Selection weights'
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print *, '-----------------'
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do i=1,N_states
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selection_weight(i) = 0.d0
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do k=1,N_det
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c = psi_coef(k,i)*psi_coef(k,i)
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selection_weight(i) = selection_weight(i) + c*abs(psi_coef(k,i))
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enddo
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selection_weight(i) = 1.d0/selection_weight(i)
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print *, i, selection_weight(i)
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enddo
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print *, '-----------------'
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END_PROVIDER
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BEGIN_PROVIDER [ integer, fragment_count ]
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implicit none
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@ -654,7 +632,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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e_pert = 0.5d0 * (tmp - delta_E)
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pt2(istate) = pt2(istate) + e_pert
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sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
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sum_e_pert = sum_e_pert + e_pert * state_average_weight(istate)
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end do
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if(sum_e_pert <= buf%mini) then
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@ -40,6 +40,13 @@ doc: Force the wave function to be an eigenfunction of S^2
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interface: ezfio,provider,ocaml
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default: True
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[use_l3_weight]
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type: logical
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doc: If true, set the state-averaged weight to 1/(Norm_L3(Psi))
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interface: ezfio,provider,ocaml
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default: False
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm)
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@ -361,6 +361,28 @@ subroutine save_natural_mos
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end
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BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weight of the states in the selection : 1/(sum_i c_i^4)
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END_DOC
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integer :: i,k
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double precision :: c
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do i=1,N_states
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l3_weight(i) = 1.d-31
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do k=1,N_det
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c = psi_coef(k,i)*psi_coef(k,i)
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l3_weight(i) = l3_weight(i) + c*abs(psi_coef(k,i))
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enddo
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l3_weight(i) = min(1.d0/l3_weight(i), 100.d0)
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enddo
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print *, 'L3 weights'
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print *, '----------'
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print *, l3_weight(1:N_states)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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@ -368,6 +390,9 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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END_DOC
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logical :: exists
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if (use_l3_weight) then
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state_average_weight(:) = l3_weight(:)
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else
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state_average_weight(:) = 1.d0
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call ezfio_has_determinants_state_average_weight(exists)
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if (exists) then
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@ -375,6 +400,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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endif
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state_average_weight(:) = state_average_weight(:)+1.d-31
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state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
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endif
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END_PROVIDER
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@ -367,13 +367,13 @@ end
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j = psi_bilinear_matrix_columns(k)
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f = 0.d0
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do l=1,N_states
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f += psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l)
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f += psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l) * state_average_weight(l)
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enddo
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det_alpha_norm(i) += f
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det_beta_norm(j) += f
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enddo
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det_alpha_norm = det_alpha_norm / dble(N_states)
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det_beta_norm = det_beta_norm / dble(N_states)
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det_alpha_norm = det_alpha_norm
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det_beta_norm = det_beta_norm
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END_PROVIDER
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