XAS_TDP| removed problematic (intel compiler) OMP section

cp2k · Nov 17, 2020 · 6c4d5ae · 6c4d5ae
1 parent 094422a
commit 6c4d5ae
Showing 1 changed file with 0 additions and 11 deletions.
diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F
@@ -1001,18 +1001,10 @@ SUBROUTINE calculate_density_coeffs(xas_atom_env, qs_env)
 
          !Do the actual contraction: coeff_y = sum_pq sum_x P_pq (phi_p phi_q xi_x) S_xy^-1
 
-!$OMP PARALLEL DEFAULT(NONE) &
-!$OMP SHARED (pqX,nspins,blk_size_ri,nnb,neighbors,ri_sinv,factor,xas_atom_env,iex,rho_ao,idx_to_nb)&
-!$OMP PRIVATE(iter,ind,blk,t_block,tensor_found,iatom,jatom,inb,prefac,ispin,work1,pmat_block, &
-!$OMP         pmat_blockt,pmat_found,pmat_foundt,i,jnb,ri_at,sinv_block,sinv_blockt,sinv_found,&
-!$OMP         sinv_foundt,work2,katom)
-
          CALL dbcsr_t_iterator_start(iter, pqX)
          DO WHILE (dbcsr_t_iterator_blocks_left(iter))
             CALL dbcsr_t_iterator_next_block(iter, ind, blk)
-!$OMP CRITICAL (get_t_block)
             CALL dbcsr_t_get_block(pqX, ind, t_block, tensor_found)
-!$OMP END CRITICAL (get_t_block)
 
             iatom = ind(1)
             jatom = ind(2)
@@ -1068,10 +1060,8 @@ SUBROUTINE calculate_density_coeffs(xas_atom_env, qs_env)
                      END DO
                   END IF
 
-!$OMP CRITICAL (ri_dcoeff_update)
                   xas_atom_env%ri_dcoeff(ri_at, ispin, iex)%array(:) = &
                      xas_atom_env%ri_dcoeff(ri_at, ispin, iex)%array(:) + work2(:)
-!$OMP END CRITICAL (ri_dcoeff_update)
 
                   DEALLOCATE (work2)
                END DO !jnb
@@ -1082,7 +1072,6 @@ SUBROUTINE calculate_density_coeffs(xas_atom_env, qs_env)
             DEALLOCATE (t_block)
          END DO !iter
          CALL dbcsr_t_iterator_stop(iter)
-!$OMP END PARALLEL
 
          !clean-up
          CALL dbcsr_release(ri_sinv)