Avoid to provide ao basis when reading integrals

src/ao_basis/aos.irp.f

@@ -3,6 +3,7 @@ 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
 
@@ -19,6 +20,7 @@ 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
@@ -65,6 +67,7 @@ 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
@@ -99,6 +102,7 @@ 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
@@ -121,6 +125,7 @@ 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)
@@ -135,6 +140,7 @@ 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)
@@ -151,6 +157,7 @@ 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))
@@ -167,6 +174,7 @@ 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
@@ -177,6 +185,7 @@ 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'
@@ -195,6 +204,7 @@ 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
@@ -209,6 +219,7 @@ 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
@@ -229,6 +240,7 @@ 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
 
@@ -276,6 +288,7 @@ 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

@@ -109,6 +109,7 @@ 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_two_e_ints/two_e_integrals.irp.f

@@ -343,8 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
   integer                        :: kk, m, j1, i1, lmax
   character*(64)                 :: fmt
 
-  integral = ao_two_e_integral(1,1,1,1)
-
   double precision               :: map_mb
   PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals
   if (read_ao_two_e_integrals) then
@@ -360,6 +358,11 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
   call wall_time(wall_1)
   call cpu_time(cpu_1)
 
+  if (.True.) then
+    ! Avoid openMP
+    integral = ao_two_e_integral(1,1,1,1)
+  endif
+
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
   call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals')