LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

OpenMP davidson

Browse Source
This commit is contained in:
Anthony Scemama 2017-04-14 18:16:31 +02:00
parent 7a09448f62
commit bddd875af7
2 changed files with 1 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/Davidson/u0Hu0.irp.f
View File

@ -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

1
src/Utils/sort.irp.f
View File

@ -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