From ecc9faa0b903dfa0ffff0e9a77942bad0841c7a2 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 22 Oct 2019 19:39:49 +0200
Subject: [PATCH] super_ci density matrix seems to work

---
 src/casscf/bavard.irp.f     |  4 ++--
 src/casscf/get_energy.irp.f |  5 +++++
 src/casscf/neworbs.irp.f    | 22 ++++++++++++----------
 src/casscf/swap_orb.irp.f   | 10 ++++------
 4 files changed, 23 insertions(+), 18 deletions(-)

diff --git a/src/casscf/bavard.irp.f b/src/casscf/bavard.irp.f
index 402e67ec..0049ea95 100644
--- a/src/casscf/bavard.irp.f
+++ b/src/casscf/bavard.irp.f
@@ -1,6 +1,6 @@
 ! -*- F90 -*- 
 BEGIN_PROVIDER [logical, bavard]
-!     bavard=.true.
-     bavard=.false.
+      bavard=.true.
+!     bavard=.false.
 END_PROVIDER
 
diff --git a/src/casscf/get_energy.irp.f b/src/casscf/get_energy.irp.f
index 39f4ff48..daa33b90 100644
--- a/src/casscf/get_energy.irp.f
+++ b/src/casscf/get_energy.irp.f
@@ -34,6 +34,11 @@ subroutine routine_bis
  print*,'n_elec = ',elec_num
  print*,'accu_od= ',accu_od 
  print*,''
+ accu_d = 0.d0
+ do i = 1, N_det
+  accu_d += psi_coef(i,1)**2
+ enddo
+ print*,'accu_d = ',accu_d
 end
 
 subroutine routine
diff --git a/src/casscf/neworbs.irp.f b/src/casscf/neworbs.irp.f
index 0f9df016..0c1026b0 100644
--- a/src/casscf/neworbs.irp.f
+++ b/src/casscf/neworbs.irp.f
@@ -40,6 +40,18 @@ END_PROVIDER
   ! Eigenvectors/eigenvalues of the single-excitation matrix
   END_DOC
   call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
+  if (bavard) then
+    write(6,*) ' SXdiag : lowest 5 eigenvalues '
+    write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
+    if(nmonoex.gt.0)then
+     write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
+     write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
+     write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
+     write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
+    endif
+    write(6,*)
+    write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
+  endif
 END_PROVIDER
 
  BEGIN_PROVIDER [real*8, SXvector, (nMonoEx+1)]
@@ -51,16 +63,6 @@ END_PROVIDER
   integer                        :: ierr,matz,i
   real*8                         :: c0
   
-  if (bavard) then
-    write(6,*) ' SXdiag : lowest 5 eigenvalues '
-    write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
-    write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
-    write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
-    write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
-    write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
-    write(6,*)
-    write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
-  endif
   energy_improvement = SXeigenval(1)
   
   integer                        :: best_vector
diff --git a/src/casscf/swap_orb.irp.f b/src/casscf/swap_orb.irp.f
index 4abff0a6..30bfb243 100644
--- a/src/casscf/swap_orb.irp.f
+++ b/src/casscf/swap_orb.irp.f
@@ -25,13 +25,11 @@
    do a = 1, n_virt_orb
     aorb = list_virt(a)
     super_ci_dm(jorb,iorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
-    super_ci_dm(iorb,jorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
    enddo
    do t = 1, n_act_orb
     torb = list_act(t)
     ! thrid term of the B3.a 
     super_ci_dm(jorb,iorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
-    super_ci_dm(iorb,jorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
    enddo
   enddo
  enddo
@@ -44,7 +42,7 @@
    super_ci_dm(iorb,torb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
    super_ci_dm(torb,iorb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
    do a = 1, n_virt_orb
-    aorb = list_act(a)
+    aorb = list_virt(a)
     super_ci_dm(iorb,torb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
     super_ci_dm(torb,iorb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
    enddo
@@ -67,7 +65,7 @@
   super_ci_dm(torb,torb) = occ_act(t) ! first term of equation B3.d 
   do x = 1, n_act_orb
    xorb = list_act(x) 
-   super_ci_dm(torb,uorb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm 
+   super_ci_dm(torb,torb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm 
   enddo
   do u = 1, n_act_orb
    uorb = list_act(u)
@@ -77,7 +75,7 @@
     xorb = list_act(x) 
     do v = 1, n_act_orb
      vorb = list_act(v) 
-     super_ci_dm(torb,uorb) +=  2.d0 * P0tuvx(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm 
+     super_ci_dm(torb,uorb) +=  2.d0 * P0tuvx_no(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm 
     enddo
    enddo
    
@@ -143,7 +141,7 @@
   do x = 1, n_act_orb
    xorb = list_act(x)
    do a = 1, n_virt_orb
-    aorb = list_act(a)
+    aorb = list_virt(a)
     mat_tmp_dm_super_ci(x,v) += lowest_super_ci_coef_mo(aorb,vorb) * lowest_super_ci_coef_mo(aorb,xorb)
    enddo
    do i = 1, n_core_inact_orb