Merge pull request #344 from AbdAmmar/dev-stable

Dev stable

plugins/local/bi_ort_ints/bi_ort_ints.irp.f

@@ -17,12 +17,15 @@ program bi_ort_ints
 ! call test_3e
 ! call test_5idx
 ! call test_5idx2
- call test_4idx()
+! call test_4idx()
  !call test_4idx_n4()
  !call test_4idx2()
  !call test_5idx2
  !call test_5idx
 
+ call test_mos_in_r()
+ call test_int2_grad1_u12_bimo_t()
+
 end
 
 subroutine test_5idx2
@@ -472,4 +475,94 @@ subroutine test_4idx()
  return
 end
 
+! ---
+
+subroutine test_mos_in_r()
+
+ implicit none
+
+ integer :: i, j
+ double precision :: err_tot, nrm_tot, err_loc, acc_thr
+
+ PROVIDE mos_l_in_r_array_transp_old mos_r_in_r_array_transp_old
+ PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
+
+ acc_thr = 1d-13
+
+ err_tot = 0.d0
+ nrm_tot = 0.d0
+ do i = 1, mo_num
+ do j = 1, n_points_final_grid
+ err_loc = dabs(mos_l_in_r_array_transp_old(j,i) - mos_l_in_r_array_transp(j,i))
+ if(err_loc > acc_thr) then
+ print*, " error on", j, i
+ print*, " old res", mos_l_in_r_array_transp_old(j,i)
+ print*, " new res", mos_l_in_r_array_transp (j,i)
+ stop
+ endif
+ err_tot = err_tot + err_loc
+ nrm_tot = nrm_tot + dabs(mos_l_in_r_array_transp_old(j,i))
+ enddo
+ enddo
+ print *, ' absolute accuracy on mos_l_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
+
+ err_tot = 0.d0
+ nrm_tot = 0.d0
+ do i = 1, mo_num
+ do j = 1, n_points_final_grid
+ err_loc = dabs(mos_r_in_r_array_transp_old(j,i) - mos_r_in_r_array_transp(j,i))
+ if(err_loc > acc_thr) then
+ print*, " error on", j, i
+ print*, " old res", mos_r_in_r_array_transp_old(j,i)
+ print*, " new res", mos_r_in_r_array_transp (j,i)
+ stop
+ endif
+ err_tot = err_tot + err_loc
+ nrm_tot = nrm_tot + dabs(mos_r_in_r_array_transp_old(j,i))
+ enddo
+ enddo
+ print *, ' absolute accuracy on mos_r_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
+
+ return
+end
+
+! ---
+
+subroutine test_int2_grad1_u12_bimo_t()
+
+ implicit none
+ integer :: i, j, ipoint, m
+ double precision :: err_tot, nrm_tot, err_loc, acc_thr
+
+ PROVIDE int2_grad1_u12_bimo_t_old
+ PROVIDE int2_grad1_u12_bimo_t
+
+ acc_thr = 1d-13
+
+ err_tot = 0.d0
+ nrm_tot = 0.d0
+ do i = 1, mo_num
+ do j = 1, mo_num
+ do m = 1, 3
+ do ipoint = 1, n_points_final_grid
+ err_loc = dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i) - int2_grad1_u12_bimo_t(ipoint,m,j,i))
+ if(err_loc > acc_thr) then
+ print*, " error on", ipoint, m, j, i
+ print*, " old res", int2_grad1_u12_bimo_t_old(ipoint,m,j,i)
+ print*, " new res", int2_grad1_u12_bimo_t (ipoint,m,j,i)
+ stop
+ endif
+ err_tot = err_tot + err_loc
+ nrm_tot = nrm_tot + dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i))
+ enddo
+ enddo
+ enddo
+ enddo
+ print *, ' absolute accuracy on int2_grad1_u12_bimo_t (%) =', 100.d0 * err_tot / nrm_tot
+
+ return
+end
+
+! ---
+
 

plugins/local/bi_ort_ints/no_dressing.irp.f

@@ -710,6 +710,8 @@
 
  endif
 
+ print*, " noL_0e =", noL_0e
+
 END_PROVIDER
 
 ! ---