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Code Issues Releases Wiki Activity

Removed debug in pseudo

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This commit is contained in:
Anthony Scemama 2016-10-01 17:24:08 +02:00
parent 35509fb65f
commit ac7ae61016
2 changed files with 32 additions and 4 deletions
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1
src/Integrals_Monoelec/pot_ao_ints.irp.f
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@ -12,7 +12,6 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
if (read_ao_one_integrals) then 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_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' print *, 'AO N-e integrals read from disk'
else else

33
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -53,6 +53,13 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_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 thread_num = 0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -102,6 +109,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
pseudo_n_k_transp (1,k), & pseudo_n_k_transp (1,k), &
pseudo_dz_k_transp(1,k), & pseudo_dz_k_transp(1,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center) 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 enddo
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +& ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
@ -123,7 +138,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER 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 wall_time(wall_1)
call cpu_time(cpu_1) call cpu_time(cpu_1)
thread_num = 0 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 PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& !$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_n_kl_transp(1,0,k), &
pseudo_dz_kl_transp(1,0,k), & pseudo_dz_kl_transp(1,0,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center) 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 enddo
ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& 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 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
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ] BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]