diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f index 913b1396..7116d2c7 100644 --- a/src/Integrals_Monoelec/pot_ao_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f @@ -12,7 +12,6 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)] if (read_ao_one_integrals) then call ezfio_get_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num)) - call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num)) print *, 'AO N-e integrals read from disk' else diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index 28437b27..b34b201e 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -53,6 +53,13 @@ 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) & @@ -102,7 +109,15 @@ 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 @@ -123,7 +138,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP END DO !$OMP END PARALLEL - END_PROVIDER @@ -151,6 +165,13 @@ 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) & !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& @@ -201,6 +222,15 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_kl_transp(1,0,k), & pseudo_dz_kl_transp(1,0,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) +! write(34,*) i,j,k +! write(34,*) & +! A_center,power_A,alpha,B_center,power_B,beta,C_center, & +! Vpseudo(pseudo_lmax,pseudo_kmax, & +! pseudo_v_kl_transp(1,0,k), & +! pseudo_n_kl_transp(1,0,k), & +! pseudo_dz_kl_transp(1,0,k), & +! A_center,power_A,alpha,B_center,power_B,beta,C_center) +! write(34,*) '' enddo ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -223,7 +253,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP END PARALLEL - END_PROVIDER BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]