From bddd875af76392e85875fa325b4a09ea4cad5292 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 14 Apr 2017 18:16:31 +0200 Subject: [PATCH] OpenMP davidson --- src/Davidson/u0Hu0.irp.f | 14 +------------- src/Utils/sort.irp.f | 1 - 2 files changed, 1 insertion(+), 14 deletions(-) diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index 094ce412..06a8becd 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -808,19 +808,6 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8) enddo enddo endif -! do k=1,n_doubles -! lrow = doubles(k) -! l_a = idx(k) -! tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow) -! call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij) -! call get_s2(tmp_det,tmp_det2,N_int,sij) -! do l=1,N_st -! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) -! s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a) -! v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a) -! s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a) -! enddo -! enddo enddo @@ -997,6 +984,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8) enddo !$OMP END CRITICAL + !$OMP BARRIER !$OMP END PARALLEL end diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index 51dee121..fa3ca382 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -198,7 +198,6 @@ BEGIN_TEMPLATE integer,intent(inout) :: iorder(isize) integer :: n call sorted_$Xnumber(x,isize,n) - print *, isize, n, isize-n if ( isize-n < 1000) then call insertion_$Xsort(x,iorder,isize) else