Fixed schwartz screening when integrals are read

src/ao_basis/aos.irp.f

@@ -3,7 +3,6 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
  BEGIN_DOC
  ! Max number of primitives.
  END_DOC
-print *, 'XXXX', irp_here
  ao_prim_num_max = maxval(ao_prim_num)
 END_PROVIDER
 
@@ -20,7 +19,6 @@ END_PROVIDER
   C_A(1) = 0.d0
   C_A(2) = 0.d0
   C_A(3) = 0.d0
-print *, 'XXXX', irp_here
   ao_coef_normalized = 0.d0
 
   do i=1,ao_num
@@ -67,7 +65,6 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num)
   integer                        :: l, powA(3), nz
   integer                        :: i,j,k
   nz=100
-print *, 'XXXX', irp_here
   C_A(1) = 0.d0
   C_A(2) = 0.d0
   C_A(3) = 0.d0
@@ -102,7 +99,6 @@ END_PROVIDER
   integer                        :: iorder(ao_prim_num_max)
   double precision               :: d(ao_prim_num_max,2)
   integer                        :: i,j
-print *, 'XXXX', irp_here
   do i=1,ao_num
     do j=1,ao_prim_num(i)
       iorder(j) = j
@@ -125,7 +121,6 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_n
   ! Transposed :c:data:`ao_coef_normalized_ordered`
   END_DOC
   integer                        :: i,j
-print *, 'XXXX', irp_here
   do j=1, ao_num
     do i=1, ao_prim_num_max
       ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i)
@@ -140,7 +135,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_n
   ! Transposed :c:data:`ao_expo_ordered`
   END_DOC
   integer                        :: i,j
-print *, 'XXXX', irp_here
   do j=1, ao_num
     do i=1, ao_prim_num_max
       ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i)
@@ -157,7 +151,6 @@ END_PROVIDER
 ! :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
  END_DOC
  integer :: i
-print *, 'XXXX', irp_here
  do i=1,ao_num
    ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
    ao_l_char(i) = l_to_character(ao_l(i))
@@ -174,7 +167,6 @@ integer function ao_power_index(nx,ny,nz)
   ! :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
   END_DOC
   integer                        :: l
-print *, 'XXXX', irp_here
   l = nx + ny + nz
   ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
 end
@@ -185,7 +177,6 @@ BEGIN_PROVIDER [ character*(128), l_to_character, (0:7)]
  ! Character corresponding to the "l" value of an |AO|
  END_DOC
  implicit none
-print *, 'XXXX', irp_here
  l_to_character(0)='s'
  l_to_character(1)='p'
  l_to_character(2)='d'
@@ -204,7 +195,6 @@ END_PROVIDER
  ! Number of |AOs| per atom
  END_DOC
  integer :: i
-print *, 'XXXX', irp_here
  Nucl_N_Aos = 0
  do i = 1, ao_num
   Nucl_N_Aos(ao_nucl(i)) +=1
@@ -219,7 +209,6 @@ END_PROVIDER
  END_DOC
  integer :: i
  integer, allocatable :: nucl_tmp(:)
-print *, 'XXXX', irp_here
  allocate(nucl_tmp(nucl_num))
  nucl_tmp = 0
  Nucl_Aos = 0
@@ -240,7 +229,6 @@ END_PROVIDER
  ! By convention, for p,d,f and g |AOs|, we take the index
  ! of the |AO| with the the corresponding power in the x axis
  END_DOC
-print *, 'XXXX', irp_here
  do i = 1, nucl_num
   Nucl_num_shell_Aos(i) = 0
 
@@ -288,7 +276,6 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
  END_DOC
  integer :: i
  character*(4) :: give_ao_character_space
-print *, 'XXXX', irp_here
  do i=1,ao_num
 
   if(ao_l(i)==0)then

src/ao_one_e_ints/ao_overlap.irp.f

@@ -109,7 +109,6 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
   double precision :: A_center(3), B_center(3)
   integer :: power_A(3), power_B(3)
   double precision :: lower_exp_val, dx
-print *, "XXX---", irp_here
   if (is_periodic) then
     do j=1,ao_num
       do i= 1,ao_num

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
   !  Nucleus-electron interaction, in the |AO| basis set.
   !
   !  :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+  !
+  !  These integrals also contain the pseudopotential integrals.
   END_DOC
   implicit none
   double precision               :: alpha, beta, gama, delta
@@ -75,12 +77,12 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
 
     !$OMP END DO
     !$OMP END PARALLEL
-  endif
-
     IF (DO_PSEUDO) THEN
        ao_integrals_n_e += ao_pseudo_integrals
     ENDIF
 
+  endif
+
 
   if (write_ao_integrals_n_e) then
     call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)

src/ao_one_e_ints/screening.irp.f

@@ -3,14 +3,11 @@ logical function ao_one_e_integral_zero(i,k)
   integer, intent(in) :: i,k
 
   ao_one_e_integral_zero = .False.
-  if (.not.(read_ao_one_e_integrals.or.is_periodic)) then
+  if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
     if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
         ao_one_e_integral_zero = .True.
         return
     endif
   endif
-  if (ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then
-      ao_one_e_integral_zero = .True.
-  endif
 end
 

src/ao_two_e_ints/screening.irp.f

@@ -8,8 +8,8 @@ logical function ao_two_e_integral_zero(i,j,k,l)
         ao_two_e_integral_zero = .True.
         return
     endif
-  endif
     if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k)  < ao_integrals_threshold) then
         ao_two_e_integral_zero = .True.
     endif
+  endif
 end

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -18,8 +18,7 @@ double precision function ao_two_e_integral(i,j,k,l)
 
    if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
      ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
-     return
+   else
-   endif
 
     dim1 = n_pt_max_integrals
 
@@ -101,6 +100,7 @@ double precision function ao_two_e_integral(i,j,k,l)
 
     endif
 
+  endif
 end
 
 double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
@@ -350,8 +350,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
     call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
     print*, 'AO integrals provided'
     ao_two_e_integrals_in_map = .True.
-    return
+  else
-  endif
 
     print*, 'Providing the AO integrals'
     call wall_time(wall_0)
@@ -417,6 +416,8 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
       call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
     endif
 
+  endif
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num)  ]

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -189,7 +189,6 @@ subroutine add_integrals_to_map(mask_ijkl)
       two_e_tmp_2 = 0.d0
       do j1 = 1,ao_num
         call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
-        ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
       enddo
       do j1 = 1,ao_num
         kmax = 0
@@ -747,7 +746,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
       two_e_tmp_2 = 0.d0
       do j1 = 1,ao_num
         call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
-        ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
       enddo
       do j1 = 1,ao_num
         kmax = 0