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Code Issues Releases Wiki Activity

Removed OpenMP in pseudos

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This commit is contained in:
Anthony Scemama 2017-03-17 18:45:52 +01:00
parent 010afbc4f6
commit 99bcc9c04a
2 changed files with 32 additions and 62 deletions
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2
plugins/mrcc_selected/ezfio_interface.irp.f
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@ -1,6 +1,6 @@
! DO NOT MODIFY BY HAND ! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py ! 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 ] BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]

92
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -53,26 +53,20 @@ 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) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& ! !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,n_pt_in, & ! !$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP wall_0,wall_2,thread_num) & ! !$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 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 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 pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
!$OMP wall_1) ! !$OMP wall_1)
!
!$ thread_num = omp_get_thread_num() ! !$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided) ! !$OMP DO SCHEDULE (guided)
do j = 1, ao_num 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_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) +&
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
@ -135,8 +120,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
endif endif
enddo enddo
!$OMP END DO ! !$OMP END DO
!$OMP END PARALLEL ! !$OMP END PARALLEL
END_PROVIDER 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 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,&
!$OMP num_A,num_B,Z,c,n_pt_in, & ! !$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP wall_0,wall_2,thread_num) & ! !$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 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 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 pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
!$OMP wall_1) ! !$OMP wall_1)
!
!$ thread_num = omp_get_thread_num() ! !$ thread_num = omp_get_thread_num()
!
!$OMP DO SCHEDULE (guided) ! !$OMP DO SCHEDULE (guided)
do j = 1, ao_num 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_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
@ -247,10 +217,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
endif endif
endif endif
enddo enddo
!
!$OMP END DO ! !$OMP END DO
!
!$OMP END PARALLEL ! !$OMP END PARALLEL
END_PROVIDER END_PROVIDER