From f291078945a5c849f389fe6eea4bb0dae198dd9f Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Sat, 10 Dec 2022 17:11:19 +0100
Subject: [PATCH] Fixed bug in config CI.

---
 src/csf/configuration_CI_sigma_helpers.irp.f | 7 ++++---
 src/csf/obtain_I_foralpha.irp.f              | 4 ++++
 src/csf/sigma_vector.irp.f                   | 6 +++++-
 3 files changed, 13 insertions(+), 4 deletions(-)

diff --git a/src/csf/configuration_CI_sigma_helpers.irp.f b/src/csf/configuration_CI_sigma_helpers.irp.f
index 2bad88c0..8fb8383e 100644
--- a/src/csf/configuration_CI_sigma_helpers.irp.f
+++ b/src/csf/configuration_CI_sigma_helpers.irp.f
@@ -763,7 +763,7 @@ use bitmasks
       endif
     end do
 
-    print *,tableUniqueAlphas(:,:)
+    !print *,tableUniqueAlphas(:,:)
 
     ! prune list of alphas
     do i=1, N_int
@@ -772,7 +772,7 @@ use bitmasks
       Jsomo(i) = Isomo(i)
       Jdomo(i) = Idomo(i)
     enddo
-    print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
+    !print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
 
     NalphaIcfg = 0
     do i = 1, nholes
@@ -816,7 +816,7 @@ use bitmasks
           Nsomo_J = nelall
 
           if(Nsomo_J .ge. NSOMOMin) then
-            print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
+            !print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
             NalphaIcfg += 1
             alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
             if(n_core_orb .le. 63)then
@@ -861,6 +861,7 @@ use bitmasks
     kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
     ndiffDOMO = 0
     do k = kstart, idxI-1
+      ndiffSOMO = 0
       do ii=1,N_int
         diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
         ndiffSOMO += POPCNT(diffSOMO(ii))
diff --git a/src/csf/obtain_I_foralpha.irp.f b/src/csf/obtain_I_foralpha.irp.f
index a5a4164d..8606f556 100644
--- a/src/csf/obtain_I_foralpha.irp.f
+++ b/src/csf/obtain_I_foralpha.irp.f
@@ -482,6 +482,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
         diagfactors(nconnectedI) = 1.0d0
      else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
         ! find out all pq holes possible
+        !print *,"I = ",i
+        !print *,"I somo= ",psi_configuration(1,1,i), " domo=", psi_configuration(1,2,i)
+        !print *,"alp somo= ",Ialpha(1,1), " domo=", Ialpha(1,2)
         nholes = 0
         ! holes in SOMO
         !Isomo = psi_configuration(1,1,i)
@@ -549,6 +552,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
               excitationTypes(nconnectedI) = extyp
               diagfactors(nconnectedI) = 2.0d0
            endif
+           !print *,excitationIds(1,nconnectedI), excitationIds(2,nconnectedI)
         enddo
      endif
   end do
diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f
index 207de336..76f9bfc3 100644
--- a/src/csf/sigma_vector.irp.f
+++ b/src/csf/sigma_vector.irp.f
@@ -1654,7 +1654,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
      call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
 
      ! TODO : remove doubly excited for return
-     !print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
+     !print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5), "Nalphas_Icfg=",Nalphas_Icfg
      do k = 1,Nalphas_Icfg
         ! Now generate all singly excited with respect to a given alpha CFG
 
@@ -1807,6 +1807,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   !$OMP END DO
 
   !$OMP END PARALLEL
+  !print *," ----- "
+  !do i=1,sze
+  !  print *,"i=",i," psi_out(i)=",psi_out(1,i)
+  !end do
   call omp_set_max_active_levels(4)
 
   deallocate(diag_energies)