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https://github.com/LCPQ/quantum_package
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Working on truncate_wf
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090525748a
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@ -57,7 +57,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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endif
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if(done .or. ctask == size(task_id)) then
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ASSERT (.not.(buf%N == 0 .and. ctask > 0))
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ASSERT (buf%N /= 0)
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do i=1, ctask
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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@ -47,7 +47,7 @@ subroutine run
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == -i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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psi_bilinear_matrix_values(k,1:N_states) = 0.d0
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endif
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enddo
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!$OMP END PARALLEL DO
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@ -55,7 +55,7 @@ subroutine run
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == i) then
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psi_bilinear_matrix_values(k,1) = 0.d0
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psi_bilinear_matrix_values(k,1:N_states) = 0.d0
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endif
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enddo
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!$OMP END PARALLEL DO
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@ -85,20 +85,21 @@ subroutine run
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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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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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print *, 'E = ', e_0(i)
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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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if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 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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do k=1,N_states
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E = E_0(k) + nuclear_repulsion
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enddo
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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(.True.)
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@ -139,7 +139,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = ' Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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enddo
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = '===== '
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@ -447,28 +447,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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integer :: i,k
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PROVIDE progress_bar
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call start_progress(7,'Saving wfunction',0.d0)
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progress_bar(1) = 1
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_int(N_int)
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progress_bar(1) = 2
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_bit_kind(bit_kind)
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progress_bar(1) = 3
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_det(ndet)
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progress_bar(1) = 4
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_n_states(nstates)
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progress_bar(1) = 5
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_mo_label(mo_label)
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progress_bar(1) = 6
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progress_value = dble(progress_bar(1))
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N_int2 = (N_int*bit_kind)/8
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allocate (psi_det_save(N_int2,2,ndet))
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do i=1,ndet
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@ -484,13 +468,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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do k=1,N_int2
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psi_det_save(k,2,i) = det_8(k)
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enddo
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! print*,psi_det_save
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enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
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deallocate (psi_det_save)
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progress_bar(1) = 7
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progress_value = dble(progress_bar(1))
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allocate (psi_coef_save(ndet,nstates))
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double precision :: accu_norm(nstates)
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accu_norm = 0.d0
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@ -537,28 +518,12 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
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integer :: i,k
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PROVIDE progress_bar
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call start_progress(7,'Saving wfunction',0.d0)
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progress_bar(1) = 1
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_int(N_int)
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progress_bar(1) = 2
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_bit_kind(bit_kind)
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progress_bar(1) = 3
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_det(ndetsave)
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progress_bar(1) = 4
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_n_states(nstates)
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progress_bar(1) = 5
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_mo_label(mo_label)
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progress_bar(1) = 6
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progress_value = dble(progress_bar(1))
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N_int2 = (N_int*bit_kind)/8
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allocate (psi_det_save(N_int2,2,ndetsave))
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do i=1,ndetsave
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@ -365,8 +365,9 @@ end
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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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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)
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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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