Added stop in (T)

plugins/local/non_h_ints_mu/deb_mos.irp.f

@@ -0,0 +1,101 @@
+
+! ---
+
+program deb_mos
+
+  implicit none
+
+  my_grid_becke  = .True.
+  PROVIDE tc_grid1_a tc_grid1_r
+  my_n_pt_r_grid = tc_grid1_r
+  my_n_pt_a_grid = tc_grid1_a
+  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  if(tc_integ_type .eq. "numeric") then
+    my_extra_grid_becke  = .True.
+    PROVIDE tc_grid2_a tc_grid2_r
+    my_n_pt_r_extra_grid = tc_grid2_r
+    my_n_pt_a_extra_grid = tc_grid2_a
+    touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
+  endif
+
+  call print_mos()
+  
+end
+
+! ---
+
+subroutine print_mos()
+
+  implicit none
+  integer          :: i, ipoint
+  double precision :: r(3)
+  double precision :: mo_val, mo_der(3), mo_lap
+
+  PROVIDE final_grid_points mos_in_r_array mos_grad_in_r_array mos_lapl_in_r_array
+
+!  do ipoint = 1, n_points_final_grid
+!    r(:) = final_grid_points(:,ipoint)
+!    print*, r
+!  enddo
+double precision :: accu_vgl(5)
+double precision :: accu_vgl_nrm(5)
+
+  do ipoint = 1, n_points_final_grid
+    r(1) = final_grid_points(1,i)
+    r(2) = final_grid_points(2,i)
+    r(3) = final_grid_points(3,i)
+    write(1111, '(5(f15.7, 3X))') r
+    do i = 1, mo_num
+      mo_val    = mos_in_r_array     (i,ipoint)
+      mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
+      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)
+      write(1111, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
+    enddo
+  enddo
+ 
+  do ipoint = 1, n_points_final_grid
+    r(1) = final_grid_points(1,i)
+    r(2) = final_grid_points(2,i)
+    r(3) = final_grid_points(3,i)
+    write(2222, '(5(f15.7, 3X))') r
+    do i = 1, mo_num
+      mo_val    = mos_in_r_array_qmckl     (i,ipoint)
+      mo_der(:) = mos_grad_in_r_array_qmckl(i,ipoint,:)
+      mo_lap    = mos_lapl_in_r_array_qmckl(i,ipoint)
+      write(2222, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
+    enddo
+  enddo
+ 
+  accu_vgl = 0.d0
+  accu_vgl_nrm = 0.d0
+  do ipoint = 1, n_points_final_grid
+    do i = 1, mo_num
+      mo_val    = mos_in_r_array     (i,ipoint)
+      mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
+      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)
+      accu_vgl_nrm(1) += dabs(mo_val)
+      accu_vgl_nrm(2) += dabs(mo_der(1))
+      accu_vgl_nrm(3) += dabs(mo_der(2))
+      accu_vgl_nrm(4) += dabs(mo_der(3))
+      accu_vgl_nrm(5) += dabs(mo_lap)
+
+      mo_val    -= mos_in_r_array_qmckl     (i,ipoint)
+      mo_der(:) -= mos_grad_in_r_array_qmckl(i,ipoint,:)
+      mo_lap    -= mos_lapl_in_r_array_qmckl(i,ipoint)
+      accu_vgl(1) += dabs(mo_val)
+      accu_vgl(2) += dabs(mo_der(1))
+      accu_vgl(3) += dabs(mo_der(2))
+      accu_vgl(4) += dabs(mo_der(3))
+      accu_vgl(5) += dabs(mo_lap)
+    enddo
+
+  enddo
+  accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
+  print *, accu_vgl
+
+  return
+end
+
+! ---
+

plugins/local/non_h_ints_mu/qmckl.irp.f

@@ -158,7 +158,7 @@ END_PROVIDER
 
  double precision, allocatable :: vgl(:,:,:)
  allocate( vgl(mo_num,5,n_points_final_grid))
- rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
+ rc = qmckl_get_mo_basis_mo_vgl(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
  if (rc /= QMCKL_SUCCESS) then
    print *, irp_here, 'qmckl error in get_mo_vgl'
    rc = qmckl_check(qmckl_ctx, rc)

src/ccsd/ccsd_t_space_orb_stoch.irp.f

@@ -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
   print '(A)', ' ======================= ============== =========='
 
 
+  double precision :: t_error
   call set_multiple_levels_omp(.False.)
   call wall_time(t00)
   imin = 1_8
-  !$OMP PARALLEL                                                     &
+  t_error = huge(1.d0)
-      !$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample)                    &
+
+  !$OMP PARALLEL                                      &
+      !$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample)     &
       !$OMP DEFAULT(SHARED) NUM_THREADS(nthreads_pt2)
 
   do kiter=1,Nabc
@@ -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
       if (norm > 0.d0) then
         energy_stoch = ET / norm
         variance = ET2 / norm - energy_stoch*energy_stoch
+        if (norm > 1.d0) then
+          t_error = dsqrt(variance/(norm-1.d0))
+        else
+          t_error = dsqrt(variance)
+        endif
       endif
 
       energy = energy_det + energy_stoch
 
-      print '(''   '',F20.8, ''   '', ES12.4,''   '', F8.2,''  '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
+      print '(''   '',F20.8, ''   '', ES12.4,''   '', F8.2,''  '')', eccsd+energy, t_error, 100.*real(Ncomputed)/real(Nabc)
+
     endif
     !$OMP END MASTER
+    if (t_error < cc_par_t_stop) exit
     if (imin > Nabc) exit
   enddo
+  !$OMP TASKWAIT
 
   !$OMP END PARALLEL
   print '(A)', ' ======================= ============== ========== '

src/utils_cc/EZFIO.cfg

@@ -58,6 +58,12 @@ doc: If true, the CCSD(T) will be computed.
 interface: ezfio,ocaml,provider
 default: False
 
+[cc_par_t_stop]
+type: double precision
+doc: Stops the calculation when the statistical error bar is below the given value.
+interface: ezfio,ocaml,provider
+default: 1.e-5
+
 [cc_dev]
 type: logical
 doc: Only for dev purposes.