From 7033d61850c5fa26f31060bd2a7fe4f15058d7d3 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 24 Mar 2021 16:57:08 +0100
Subject: [PATCH] Small optimizations

---
 src/csf/sigma_vector.irp.f                      | 16 ++++++++++++----
 src/davidson/diagonalization_hcsf_dressed.irp.f |  8 ++++----
 2 files changed, 16 insertions(+), 8 deletions(-)

diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f
index f7b962c6..784f7efa 100644
--- a/src/csf/sigma_vector.irp.f
+++ b/src/csf/sigma_vector.irp.f
@@ -781,6 +781,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
   real*8            :: meCC
   real*8            :: ecore
 
+  PROVIDE h_core_ri
   ! initialize energies
   diag_energies = 0.d0
 
@@ -929,6 +930,8 @@ subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslis
   integer :: Nsomo_alpha
   logical :: isOKlistJ
 
+  PROVIDE DetToCSFTransformationMatrix
+
   isOKlistJ = .False.
 
   nconnectedI = 0
@@ -1441,7 +1444,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
         cnti = ii-starti+1
         do jj = startj, endj
           cntj = jj-startj+1
-          !meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
           meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
           call omp_set_lock(lock(jj))
           do kk = 1,n_st
@@ -1629,18 +1631,24 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
 
   ! Add the diagonal contribution
   !$OMP DO
-  do kk=1,n_st
   do i = 1,n_CSF
+    do kk=1,n_st
      psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
-  enddo
+    enddo
   enddo
   !$OMP END DO
 
-  !$OMP end parallel
+  !$OMP END PARALLEL
+  call omp_set_max_active_levels(4)
 
+  deallocate(diag_energies)
+  deallocate(bit_tmp)
 
 end subroutine calculate_sigma_vector_cfg_nst_naive_store
 
+
+
+
 subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
   implicit none
   use bitmasks
diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f
index cb5efa60..02f81603 100644
--- a/src/davidson/diagonalization_hcsf_dressed.irp.f
+++ b/src/davidson/diagonalization_hcsf_dressed.irp.f
@@ -266,10 +266,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
 
   do k=N_st+1,N_st_diag
     do i=1,sze
-        !call random_number(r1)
-        !call random_number(r2)
-        r1 = 0.5
-        r2 = 0.5
+        call random_number(r1)
+        call random_number(r2)
+        !r1 = 0.5
+        !r2 = 0.5
         r1 = dsqrt(-2.d0*dlog(r1))
         r2 = dtwo_pi*r2
         u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)