diff --git a/plugins/mrcc_selected/ezfio_interface.irp.f b/plugins/mrcc_selected/ezfio_interface.irp.f index 47e7cea5..54d993fe 100644 --- a/plugins/mrcc_selected/ezfio_interface.irp.f +++ b/plugins/mrcc_selected/ezfio_interface.irp.f @@ -1,6 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /ccc/work/cont003/gen1738/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg +! from file /panfs/panasas/cnt0024/cpq1738/scemama/workdir/quantum_package/src/mrcc_selected/EZFIO.cfg BEGIN_PROVIDER [ double precision, thresh_dressed_ci ] diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index b34b201e..fa855113 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -53,26 +53,20 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) -!write(33,*) 'xxxLOCxxx' -!write(33,*) 'pseudo_klocmax', pseudo_klocmax -!write(33,*) 'pseudo_v_k_transp ', pseudo_v_k_transp -!write(33,*) 'pseudo_n_k_transp ', pseudo_n_k_transp -!write(33,*) 'pseudo_dz_k_transp', pseudo_dz_k_transp -!write(33,*) 'xxxLOCxxx' thread_num = 0 - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& - !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP wall_0,wall_2,thread_num) & - !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& - !$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, & - !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,& - !$OMP wall_1) - - !$ thread_num = omp_get_thread_num() - !$OMP DO SCHEDULE (guided) +! !$OMP PARALLEL & +! !$OMP DEFAULT (NONE) & +! !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& +! !$OMP num_A,num_B,Z,c,n_pt_in, & +! !$OMP wall_0,wall_2,thread_num) & +! !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& +! !$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, & +! !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,& +! !$OMP wall_1) +! +! !$ thread_num = omp_get_thread_num() +! !$OMP DO SCHEDULE (guided) do j = 1, ao_num @@ -109,15 +103,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_k_transp (1,k), & pseudo_dz_k_transp(1,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(33,*) i,j,k -! write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, & -! Vloc(pseudo_klocmax, & -! pseudo_v_k_transp (1,k), & -! pseudo_n_k_transp (1,k), & -! pseudo_dz_k_transp(1,k), & -! A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(33,*) - enddo ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -135,8 +120,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu endif enddo - !$OMP END DO - !$OMP END PARALLEL +! !$OMP END DO +! !$OMP END PARALLEL END_PROVIDER @@ -165,26 +150,20 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) thread_num = 0 -!write(34,*) 'xxxNONLOCxxx' -!write(34,*) ' pseudo_lmax,pseudo_kmax', pseudo_lmax,pseudo_kmax -!write(34,*) ' pseudo_v_kl_transp(1,0,k)', pseudo_v_kl_transp -!write(34,*) ' pseudo_n_kl_transp(1,0,k)', pseudo_n_kl_transp -!write(34,*) ' pseudo_dz_kl_transp(1,0,k)', pseudo_dz_kl_transp -!write(34,*) 'xxxNONLOCxxx' - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& - !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP wall_0,wall_2,thread_num) & - !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& - !$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,& - !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,& - !$OMP wall_1) - - !$ thread_num = omp_get_thread_num() - - !$OMP DO SCHEDULE (guided) +! !$OMP PARALLEL & +! !$OMP DEFAULT (NONE) & +! !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& +! !$OMP num_A,num_B,Z,c,n_pt_in, & +! !$OMP wall_0,wall_2,thread_num) & +! !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& +! !$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,& +! !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,& +! !$OMP wall_1) +! +! !$ thread_num = omp_get_thread_num() +! +! !$OMP DO SCHEDULE (guided) do j = 1, ao_num @@ -222,15 +201,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_kl_transp(1,0,k), & pseudo_dz_kl_transp(1,0,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(34,*) i,j,k -! write(34,*) & -! A_center,power_A,alpha,B_center,power_B,beta,C_center, & -! Vpseudo(pseudo_lmax,pseudo_kmax, & -! pseudo_v_kl_transp(1,0,k), & -! pseudo_n_kl_transp(1,0,k), & -! pseudo_dz_kl_transp(1,0,k), & -! A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(34,*) '' enddo ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -247,10 +217,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu endif endif enddo - - !$OMP END DO - - !$OMP END PARALLEL +! +! !$OMP END DO +! +! !$OMP END PARALLEL END_PROVIDER