LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

OMP PARALLEL BUG

Browse Source
This commit is contained in:
Anthony Scemama 2016-06-06 10:25:19 +02:00
parent 85dfee525b
commit 249325b911
1 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
src/Determinants/s2.irp.f
View File

@ -234,7 +234,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
do jj = 1, nstates
accu = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp,accu) &
!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) &
!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates) &
!$OMP REDUCTION(+:accu)
allocate(idx(0:n))
@ -321,19 +321,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
print*,'passed ortho'
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = i+1, nstates
if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = i+1, nstates
if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL DO
print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
do i = 1, nstates
write(*,'(10(F16.10,X))')overlap(i,:)