it compiles !

src/non_h_ints_mu/test_non_h_ints.irp.f

@@ -1,135 +0,0 @@
-program test_non_h
- implicit none
-  my_grid_becke  = .True.
-!  my_n_pt_r_grid = 50
-!  my_n_pt_a_grid = 74
-  my_n_pt_r_grid = 10 ! small grid for quick debug
-  my_n_pt_a_grid = 26 ! small grid for quick debug
-  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
-!call routine_grad_squared
-! call routine_fit
- call routine_grad_squared_new
-end
-
-subroutine routine_lapl_grad
- implicit none
- integer :: i,j,k,l
- double precision :: grad_lapl, get_ao_tc_sym_two_e_pot,new,accu,contrib
- double precision :: ao_two_e_integral_erf,get_ao_two_e_integral,count_n,accu_relat
-! !!!!!!!!!!!!!!!!!!!!! WARNING
-! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(1:n_max_fit_slat) = 0. to cancel (1-erf(mu*r12))^2
- accu = 0.d0
- accu_relat = 0.d0
- count_n = 0.d0
- do i = 1, ao_num
-  do j = 1, ao_num
-   do k = 1, ao_num
-    do l = 1, ao_num
-     grad_lapl  = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
-     grad_lapl += ao_two_e_integral_erf(i, k, j, l)                        ! erf(mu r12)/r12    : comes from Lapl
-     grad_lapl += ao_non_hermit_term_chemist(k,i,l,j)                      ! \grad u(r12) . grad
-     new        = tc_grad_and_lapl_ao(k,i,l,j)
-     new       += get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
-     contrib    = dabs(new - grad_lapl)
-     if(dabs(grad_lapl).gt.1.d-12)then
-      count_n += 1.d0
-      accu_relat += 2.0d0 * contrib/dabs(grad_lapl+new)
-     endif
-     if(contrib.gt.1.d-10)then
-      print*,i,j,k,l
-      print*,grad_lapl,new,contrib
-      print*,2.0d0*contrib/dabs(grad_lapl+new+1.d-12)
-     endif 
-     accu += contrib
-    enddo
-   enddo
-  enddo
- enddo
- print*,'accu      = ',accu/count_n
- print*,'accu/rel  = ',accu_relat/count_n
-
-end
-
-subroutine routine_grad_squared
- implicit none
- integer :: i,j,k,l
- double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
- double precision :: count_n,accu_relat
-! !!!!!!!!!!!!!!!!!!!!! WARNING
-! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(n_max_fit_slat:n_max_fit_slat+1) = 0. to cancel exp(-'mu*r12)^2)
- accu = 0.d0
- accu_relat = 0.d0
- count_n = 0.d0
- do i = 1, ao_num
-  do j = 1, ao_num
-   do k = 1, ao_num
-    do l = 1, ao_num
-     grad_squared  = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
-     new        = tc_grad_square_ao(k,i,l,j)
-     contrib    = dabs(new - grad_squared)
-     if(dabs(grad_squared).gt.1.d-12)then
-      count_n += 1.d0
-      accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
-     endif
-     if(contrib.gt.1.d-10)then
-      print*,i,j,k,l
-      print*,grad_squared,new,contrib
-      print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
-     endif 
-     accu += contrib
-    enddo
-   enddo
-  enddo
- enddo
- print*,'accu      = ',accu/count_n
- print*,'accu/rel  = ',accu_relat/count_n
-
-end
-
-subroutine routine_grad_squared_new
- implicit none
- integer :: i,j,k,l,ipoint
- double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
- double precision :: count_n,accu_relat
- accu = 0.d0
- accu_relat = 0.d0
- count_n = 0.d0
- do i = 1, ao_num
-  do j = 1, ao_num
-   do ipoint = 1, n_points_final_grid
-     grad_squared  = grad_1_squared_u_ij_mu(j,i,ipoint)
-     new = grad_1_squared_u_ij_mu_new(ipoint,j,i)
-     contrib    = dabs(new - grad_squared)
-     if(dabs(grad_squared).gt.1.d-12)then
-      count_n += 1.d0
-      accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
-     endif
-     if(contrib.gt.1.d-10)then
-      print*,i,j,ipoint
-      print*,grad_squared,new,contrib
-      print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
-     endif 
-     accu += contrib
-   enddo
-  enddo
- enddo
- print*,'accu      = ',accu/count_n
- print*,'accu/rel  = ',accu_relat/count_n
-
-end
-
-subroutine routine_fit
- implicit none
- integer :: i,nx
- double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
- nx = 500
- xmax = 5.d0
- dx = xmax/dble(nx)
- x = 0.d0
- print*,'coucou',mu_erf
- do i = 1, nx
-  write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
-  x += dx
- enddo
-
-end