From efcd7420bae5df61a3800d5627df734d0e07c70c Mon Sep 17 00:00:00 2001
From: Ydrnan <yann.damour@hotmail.fr>
Date: Fri, 27 Sep 2024 15:38:14 +0200
Subject: [PATCH] Precision in HF energy

---
 src/ccsd/ccsd_space_orb_sub.irp.f       |  4 ++--
 src/hartree_fock/hf_energy.irp.f        | 14 +++++++++-----
 src/mo_two_e_ints/mo_bi_integrals.irp.f |  8 ++++----
 src/scf_utils/fock_matrix.irp.f         | 11 ++++++-----
 4 files changed, 21 insertions(+), 16 deletions(-)

diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
index d8131a9c..e65b4e39 100644
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -154,14 +154,14 @@ subroutine run_ccsd_space_orb
 
     allocate(all_err(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth), all_t(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth))
     !$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED)
+    !$OMP DO COLLAPSE(2)
     do j=1,cc_diis_depth
-      !$OMP DO
       do i=1, size(all_err,1)
         all_err(i,j) = 0d0
         all_t(i,j)   = 0d0
       enddo
-      !$OMP END DO NOWAIT
     enddo
+    !$OMP END DO NOWAIT
     !$OMP END PARALLEL
   endif
 
diff --git a/src/hartree_fock/hf_energy.irp.f b/src/hartree_fock/hf_energy.irp.f
index a0f9f897..c23b6f1e 100644
--- a/src/hartree_fock/hf_energy.irp.f
+++ b/src/hartree_fock/hf_energy.irp.f
@@ -19,16 +19,20 @@ END_PROVIDER
  ! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
  END_DOC
  integer :: i,j
- HF_energy = nuclear_repulsion
+ double precision :: tmp1, tmp2
+ HF_energy = 0.d0
  HF_two_electron_energy = 0.d0
  HF_one_electron_energy = 0.d0
  do j=1,ao_num
    do i=1,ao_num
-    HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
-                                       +ao_two_e_integral_beta(i,j)  * SCF_density_matrix_ao_beta(i,j) )
-    HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
+    tmp1 = 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+                    +ao_two_e_integral_beta (i,j) * SCF_density_matrix_ao_beta (i,j) )
+    tmp2 = ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
+    HF_two_electron_energy += tmp1
+    HF_one_electron_energy += tmp2
+    HF_energy += tmp1 + tmp2
    enddo
  enddo
- HF_energy += HF_two_electron_energy + HF_one_electron_energy
+ HF_energy += nuclear_repulsion
 END_PROVIDER
 
diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f
index 549bbed2..6ee23f4a 100644
--- a/src/mo_two_e_ints/mo_bi_integrals.irp.f
+++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f
@@ -70,6 +70,10 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
     else
       call add_integrals_to_map(full_ijkl_bitmask_4)
     endif
+    double precision, external     :: map_mb
+    print*,'Molecular integrals provided:'
+    print*,' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
+    print*,' Number of MO integrals: ',  mo_map_size
   endif
 
   call wall_time(wall_2)
@@ -78,10 +82,6 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
   integer*8                      :: get_mo_map_size, mo_map_size
   mo_map_size = get_mo_map_size()
 
-  double precision, external     :: map_mb
-  print*,'Molecular integrals provided:'
-  print*,' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
-  print*,' Number of MO integrals: ',  mo_map_size
   print*,' cpu  time :',cpu_2 - cpu_1, 's'
   print*,' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
 
diff --git a/src/scf_utils/fock_matrix.irp.f b/src/scf_utils/fock_matrix.irp.f
index 269a441b..051da9eb 100644
--- a/src/scf_utils/fock_matrix.irp.f
+++ b/src/scf_utils/fock_matrix.irp.f
@@ -253,17 +253,18 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
  BEGIN_DOC
  ! Hartree-Fock energy
  END_DOC
- SCF_energy = nuclear_repulsion
-
  integer                        :: i,j
+
+ SCF_energy = 0.d0
+
  do j=1,ao_num
    do i=1,ao_num
-     SCF_energy += 0.5d0 * (                                          &
+     SCF_energy +=  &
          (ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) *  SCF_density_matrix_ao_alpha(i,j) +&
-         (ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) *  SCF_density_matrix_ao_beta (i,j) )
+         (ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) *  SCF_density_matrix_ao_beta (i,j) 
    enddo
  enddo
- SCF_energy += extra_e_contrib_density
+ SCF_energy = 0.5d0 * SCF_energy + extra_e_contrib_density + nuclear_repulsion 
 
 END_PROVIDER