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Added stop in (T)
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101
plugins/local/non_h_ints_mu/deb_mos.irp.f
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101
plugins/local/non_h_ints_mu/deb_mos.irp.f
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@ -0,0 +1,101 @@
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! ---
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program deb_mos
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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endif
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call print_mos()
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end
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! ---
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subroutine print_mos()
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implicit none
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integer :: i, ipoint
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double precision :: r(3)
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double precision :: mo_val, mo_der(3), mo_lap
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PROVIDE final_grid_points mos_in_r_array mos_grad_in_r_array mos_lapl_in_r_array
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! do ipoint = 1, n_points_final_grid
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! r(:) = final_grid_points(:,ipoint)
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! print*, r
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! enddo
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double precision :: accu_vgl(5)
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double precision :: accu_vgl_nrm(5)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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write(1111, '(5(f15.7, 3X))') r
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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write(1111, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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write(2222, '(5(f15.7, 3X))') r
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do i = 1, mo_num
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mo_val = mos_in_r_array_qmckl (i,ipoint)
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mo_der(:) = mos_grad_in_r_array_qmckl(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array_qmckl(i,ipoint)
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write(2222, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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enddo
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enddo
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accu_vgl = 0.d0
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accu_vgl_nrm = 0.d0
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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accu_vgl_nrm(1) += dabs(mo_val)
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accu_vgl_nrm(2) += dabs(mo_der(1))
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accu_vgl_nrm(3) += dabs(mo_der(2))
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accu_vgl_nrm(4) += dabs(mo_der(3))
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accu_vgl_nrm(5) += dabs(mo_lap)
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mo_val -= mos_in_r_array_qmckl (i,ipoint)
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mo_der(:) -= mos_grad_in_r_array_qmckl(i,ipoint,:)
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mo_lap -= mos_lapl_in_r_array_qmckl(i,ipoint)
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accu_vgl(1) += dabs(mo_val)
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accu_vgl(2) += dabs(mo_der(1))
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accu_vgl(3) += dabs(mo_der(2))
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accu_vgl(4) += dabs(mo_der(3))
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accu_vgl(5) += dabs(mo_lap)
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enddo
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enddo
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accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
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print *, accu_vgl
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return
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end
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! ---
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@ -158,7 +158,7 @@ END_PROVIDER
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(mo_num,5,n_points_final_grid))
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rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
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rc = qmckl_get_mo_basis_mo_vgl(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_mo_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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@ -217,11 +217,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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print '(A)', ' ======================= ============== =========='
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double precision :: t_error
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call set_multiple_levels_omp(.False.)
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call wall_time(t00)
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imin = 1_8
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!$OMP PARALLEL &
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!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
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t_error = huge(1.d0)
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!$OMP PARALLEL &
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!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
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!$OMP DEFAULT(SHARED) NUM_THREADS(nthreads_pt2)
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do kiter=1,Nabc
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@ -328,15 +331,23 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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if (norm > 0.d0) then
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energy_stoch = ET / norm
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variance = ET2 / norm - energy_stoch*energy_stoch
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if (norm > 1.d0) then
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t_error = dsqrt(variance/(norm-1.d0))
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else
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t_error = dsqrt(variance)
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endif
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endif
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energy = energy_det + energy_stoch
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print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
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print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, t_error, 100.*real(Ncomputed)/real(Nabc)
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endif
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!$OMP END MASTER
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if (t_error < cc_par_t_stop) exit
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if (imin > Nabc) exit
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enddo
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!$OMP TASKWAIT
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!$OMP END PARALLEL
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print '(A)', ' ======================= ============== ========== '
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@ -58,6 +58,12 @@ doc: If true, the CCSD(T) will be computed.
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interface: ezfio,ocaml,provider
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default: False
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[cc_par_t_stop]
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type: double precision
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doc: Stops the calculation when the statistical error bar is below the given value.
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interface: ezfio,ocaml,provider
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default: 1.e-5
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[cc_dev]
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type: logical
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doc: Only for dev purposes.
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