From 63f6404f8e3dfcb67a3827ad712713ab2f11735a Mon Sep 17 00:00:00 2001
From: AbdAmmar <abd.ammar.phys@gmail.com>
Date: Sat, 2 Sep 2023 18:11:05 +0200
Subject: [PATCH] added OPENMP on 1/r12

---
 src/non_h_ints_mu/total_tc_int.irp.f  | 37 ++++++++++++++++----
 src/tc_scf/fock_3e_bi_ortho_uhf.irp.f | 50 ++++++++++++++++++++++-----
 2 files changed, 72 insertions(+), 15 deletions(-)

diff --git a/src/non_h_ints_mu/total_tc_int.irp.f b/src/non_h_ints_mu/total_tc_int.irp.f
index 158ee2fb..58103643 100644
--- a/src/non_h_ints_mu/total_tc_int.irp.f
+++ b/src/non_h_ints_mu/total_tc_int.irp.f
@@ -159,25 +159,48 @@ BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num
   !
   END_DOC
 
-  integer                    :: i, j, k, l
-  double precision           :: integral
-  double precision, external :: get_ao_two_e_integral
+  integer                       :: i, j, k, l
+  double precision              :: integral
+  double precision, allocatable :: tmp(:)
+  double precision, external    :: get_ao_two_e_integral
 
   PROVIDE ao_integrals_map
 
+  !$OMP PARALLEL DEFAULT(NONE)                          &
+  !$OMP SHARED(ao_num, ao_two_e_coul, ao_integrals_map) &
+  !$OMP PRIVATE(i, j, k, l)
+  !$OMP DO
   do j = 1, ao_num
     do l = 1, ao_num
       do i = 1, ao_num
         do k = 1, ao_num
-
           !  < 1:k, 2:l | 1:i, 2:j > 
-          integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
-
-          ao_two_e_coul(k,i,l,j) = integral
+          ao_two_e_coul(k,i,l,j) = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
         enddo
       enddo
     enddo
   enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+
+! TODO
+!  allocate(tmp(ao_num))
+!
+!  !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,l,j,k,tmp)
+!  do j = 1, ao_num
+!    do l = 1, ao_num
+!      do i = 1, ao_num
+!        call get_ao_two_e_integrals(i, l, l, ao_num, tmp(1))
+!        do k = 1, ao_num
+!          ao_two_e_coul(k,i,l,j) = tmp(k)
+!        enddo
+!      enddo
+!    enddo
+!  enddo
+!  !$OMP END PARALLEL DO
+!
+!  deallocate(tmp)
 
 END_PROVIDER 
 
diff --git a/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f b/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
index baa73c8f..63a1e162 100644
--- a/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
+++ b/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
@@ -1,12 +1,11 @@
 
 ! ---
 
- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
-&BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
+BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
 
   BEGIN_DOC
   !
-  ! Fock matrix from three-electron terms 
+  ! Fock matrix alpha from three-electron terms 
   !
   ! WARNING :: non hermitian if bi-ortho MOS used 
   !
@@ -17,25 +16,60 @@
 
   PROVIDE mo_l_coef mo_r_coef
 
-  !print *, ' Providing fock_3e_uhf_mo_a and fock_3e_uhf_mo_b ...'
+  !print *, ' Providing fock_3e_uhf_mo_a ...'
   !call wall_time(ti)
 
   ! CLOSED-SHELL PART
   PROVIDE fock_3e_uhf_mo_cs
   fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
-  fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
 
   if(elec_alpha_num .ne. elec_beta_num) then
 
     ! OPEN-SHELL PART
-    PROVIDE fock_3e_uhf_mo_a_os fock_3e_uhf_mo_b_os
+    PROVIDE fock_3e_uhf_mo_a_os
 
     fock_3e_uhf_mo_a += fock_3e_uhf_mo_a_os
-    fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os
   endif
 
   !call wall_time(tf)
-  !print *, ' Wall time for fock_3e_uhf_mo_a and fock_3e_uhf_mo_b =', tf - ti
+  !print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! Fock matrix beta from three-electron terms 
+  !
+  ! WARNING :: non hermitian if bi-ortho MOS used 
+  !
+  END_DOC
+
+  implicit none
+  double precision :: ti, tf
+
+  PROVIDE mo_l_coef mo_r_coef
+
+  !print *, ' Providing and fock_3e_uhf_mo_b ...'
+  !call wall_time(ti)
+
+  ! CLOSED-SHELL PART
+  PROVIDE fock_3e_uhf_mo_cs
+  fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
+
+  if(elec_alpha_num .ne. elec_beta_num) then
+
+    ! OPEN-SHELL PART
+    PROVIDE fock_3e_uhf_mo_b_os
+
+    fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os
+  endif
+
+  !call wall_time(tf)
+  !print *, ' Wall time for fock_3e_uhf_mo_b =', tf - ti
 
 END_PROVIDER