diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index e95ac711..f747b1de 100644 --- a/src/ao_basis/aos.irp.f +++ b/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 diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7300936..d7a4d640 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/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 diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index acc9ab7a..973a9011 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/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')