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Code Issues Releases Wiki Activity

Print correctly % in pseudo

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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
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21
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -5,17 +5,15 @@ 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
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)] BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Local pseudo-potential ! Local pseudo-potential
END_DOC END_DOC
double precision :: alpha, beta, gama, delta double precision :: alpha, beta, gama, delta
integer :: num_A,num_B integer :: num_A,num_B
@ -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()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num do j = 1, ao_num
@ -119,7 +120,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)] BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Local pseudo-potential ! Local pseudo-potential
END_DOC END_DOC
double precision :: alpha, beta, gama, delta double precision :: alpha, beta, gama, delta
integer :: num_A,num_B integer :: num_A,num_B
@ -127,6 +128,7 @@ END_PROVIDER
integer :: power_A(3),power_B(3) integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo double precision :: Vloc, Vpseudo
!$ 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
@ -218,7 +221,7 @@ END_PROVIDER
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump) deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER END_PROVIDER