LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Code Issues Releases Wiki Activity

Print correctly % in pseudo

Browse Source
This commit is contained in:
Anthony Scemama 2015-11-17 12:20:19 +01:00
parent 8af721f452
commit 635ff3dc02
1 changed files with 48 additions and 45 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -5,8 +5,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
END_DOC END_DOC
if (do_pseudo) then if (do_pseudo) then
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
! ao_pseudo_integral = ao_pseudo_integral_local
! ao_pseudo_integral = ao_pseudo_integral_non_local
else else
ao_pseudo_integral = 0.d0 ao_pseudo_integral = 0.d0
endif endif
@ -26,6 +24,7 @@ END_PROVIDER
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num integer :: thread_num
!$ integer :: omp_get_thread_num
ao_pseudo_integral_local = 0.d0 ao_pseudo_integral_local = 0.d0
@ -40,6 +39,7 @@ END_PROVIDER
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_1) call cpu_time(cpu_1)
thread_num = 0
!$OMP PARALLEL & !$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,&
@ -51,7 +51,8 @@ END_PROVIDER
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k,& !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k,&
!$OMP wall_1) !$OMP wall_1)
!$OMP DO SCHEDULE (static,1) !$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num do j = 1, ao_num
@ -127,6 +128,7 @@ END_PROVIDER
integer :: power_A(3),power_B(3) integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo double precision :: Vloc, Vpseudo
!$ integer :: omp_get_thread_num
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num integer :: thread_num
@ -143,7 +145,7 @@ END_PROVIDER
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_1) call cpu_time(cpu_1)
thread_num = 0
!$OMP PARALLEL & !$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,&
@ -155,7 +157,8 @@ END_PROVIDER
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl,& !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl,&
!$OMP wall_1) !$OMP wall_1)
!$OMP DO SCHEDULE (static,1) !$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num do j = 1, ao_num