LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity

fixed OpenMP bug in 3e terms

Browse Source
This commit is contained in:
Abdallah Ammar 2023-05-01 09:17:38 +02:00
parent 8b67dfbe76
commit ff1314a94e
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/tc_scf/fock_three_bi_ortho.irp.f
View File

@ -127,7 +127,7 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do a = 1, mo_num
fock_cs_3e_bi_orth(a,i) += tmp(a,i) fock_cs_3e_bi_orth(a,i) += tmp(a,i)
enddo enddo
enddo enddo
@ -195,7 +195,7 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do a = 1, mo_num
fock_a_tmp1_bi_ortho(a,i) += tmp(a,i) fock_a_tmp1_bi_ortho(a,i) += tmp(a,i)
enddo enddo
enddo enddo
@ -255,7 +255,7 @@ BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do a = 1, mo_num
fock_a_tmp2_bi_ortho(a,i) += tmp(a,i) fock_a_tmp2_bi_ortho(a,i) += tmp(a,i)
enddo enddo
enddo enddo
@ -315,7 +315,7 @@ BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do a = 1, mo_num
fock_b_tmp1_bi_ortho(a,i) += tmp(a,i) fock_b_tmp1_bi_ortho(a,i) += tmp(a,i)
enddo enddo
enddo enddo
@ -375,7 +375,7 @@ BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do a = 1, mo_num
fock_b_tmp2_bi_ortho(a,i) += tmp(a,i) fock_b_tmp2_bi_ortho(a,i) += tmp(a,i)
enddo enddo
enddo enddo