LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong

Browse Source
This commit is contained in:
eginer 2023-06-19 15:26:14 +02:00
parent b2e44beb3e
commit 1e0e06d9cd
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -97,7 +97,7 @@
, tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid & , tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num) , 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp1) ! deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m) !$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num do i = 1, mo_num
@ -112,7 +112,7 @@
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
! allocate(tmp1(n_points_final_grid, 2, mo_num, mo_num))
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) & !$OMP PRIVATE (i, l, ipoint) &
@ -195,7 +195,7 @@
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid & , tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num) , 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp1) ! deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m) !$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num do i = 1, mo_num