not much of improvements ...

src/casscf/EZFIO.cfg

@@ -16,4 +16,11 @@ doc: If true, the CASSCF starts with a CISD wave function
 interface: ezfio,provider,ocaml
 default: True 
 
+[state_following_casscf]
+type: logical                                                                                                                                
+doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
+interface: ezfio,provider,ocaml
+default: False
+
+
 

src/casscf/bavard.irp.f

@@ -1,6 +1,6 @@
 ! -*- F90 -*- 
 BEGIN_PROVIDER [logical, bavard]
-      bavard=.true.
-!     bavard=.false.
+   bavard=.true.
+!  bavard=.false.
 END_PROVIDER
 

src/casscf/get_energy.irp.f

@@ -22,7 +22,7 @@ subroutine routine_bis
  print*,''
  print*,''
  do i = 1, mo_num
-  write(*,'(100(F8.5,X))')super_ci_dm(i,:)
+! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
   accu_d += super_ci_dm(i,i)
   do j = i+1, mo_num
    accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))

src/casscf/neworbs.irp.f

@@ -54,61 +54,72 @@ END_PROVIDER
   endif
 END_PROVIDER
 
- BEGIN_PROVIDER [real*8, SXvector, (nMonoEx+1)]
-&BEGIN_PROVIDER [real*8, energy_improvement]
+ BEGIN_PROVIDER [real*8, energy_improvement]
+ implicit none
+ if(state_following_casscf)then
+  energy_improvement = SXeigenval(best_vector_ovrlp_casscf)
+ else 
+  energy_improvement = SXeigenval(1)
+ endif
+ END_PROVIDER 
+
+
+
+ BEGIN_PROVIDER [ integer, best_vector_ovrlp_casscf ]
+&BEGIN_PROVIDER [ double precision,  best_overlap_casscf ]
+  implicit none
+  integer :: i
+  double precision :: c0
+  best_overlap_casscf = 0.D0
+  best_vector_ovrlp_casscf = -1000
+  do i=1,nMonoEx+1
+    if (SXeigenval(i).lt.0.D0) then
+      if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
+        best_overlap_casscf=abs(SXeigenvec(1,i))
+        best_vector_ovrlp_casscf = i
+      end if
+    end if
+  end do
+  if(best_vector_ovrlp_casscf.lt.0)then 
+   best_vector_ovrlp_casscf = minloc(SXeigenval,nMonoEx+1) 
+  endif
+  c0=SXeigenvec(1,best_vector_ovrlp_casscf)
+  if (bavard) then
+    write(6,*) ' SXdiag : eigenvalue for best overlap with '
+    write(6,*) '  previous orbitals = ',SXeigenval(best_vector_ovrlp_casscf)
+    write(6,*) ' weight of the 1st element ',c0
+  endif
+ END_PROVIDER 
+
+ BEGIN_PROVIDER [double precision, SXvector, (nMonoEx+1)]
   implicit none
   BEGIN_DOC
   ! Best eigenvector of the single-excitation matrix
   END_DOC
-  integer                        :: ierr,matz,i
-  real*8                         :: c0
-  
-  energy_improvement = SXeigenval(1)
-  
-  integer                        :: best_vector
-  real*8                         :: best_overlap
-  best_overlap=0.D0
-  best_vector = -1000
+  integer           :: i
+  double precision  :: c0
+  c0=SXeigenvec(1,best_vector_ovrlp_casscf)
   do i=1,nMonoEx+1
-    if (SXeigenval(i).lt.0.D0) then
-      if (abs(SXeigenvec(1,i)).gt.best_overlap) then
-        best_overlap=abs(SXeigenvec(1,i))
-        best_vector=i
-      end if
-    end if
+    SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
   end do
-  if(best_vector.lt.0)then 
-   best_vector = minloc(SXeigenval,nMonoEx+1) 
-  endif
-  energy_improvement = SXeigenval(best_vector)
-  
-  c0=SXeigenvec(1,best_vector)
-
-  if (bavard) then
-    write(6,*) ' SXdiag : eigenvalue for best overlap with '
-    write(6,*) '  previous orbitals = ',SXeigenval(best_vector)
-    write(6,*) ' weight of the 1st element ',c0
-  endif
-
-  do i=1,nMonoEx+1
-    SXvector(i)=SXeigenvec(i,best_vector)/c0
-  end do
-
-  
-END_PROVIDER
+ END_PROVIDER
 
 
-BEGIN_PROVIDER [real*8, NewOrbs, (ao_num,mo_num) ]
+BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
   implicit none
   BEGIN_DOC
   ! Updated orbitals
   END_DOC
   integer                        :: i,j,ialph
   
-  call dgemm('N','T', ao_num,mo_num,mo_num,1.d0,                     &
-      NatOrbsFCI, size(NatOrbsFCI,1),                                &
-      Umat, size(Umat,1), 0.d0,                                      &
-      NewOrbs, size(NewOrbs,1))
+  if(state_following_casscf)then
+   call dgemm('N','T', ao_num,mo_num,mo_num,1.d0,                     &
+       NatOrbsFCI, size(NatOrbsFCI,1),                                &
+       Umat, size(Umat,1), 0.d0,                                      &
+       NewOrbs, size(NewOrbs,1))
+  else
+   NewOrbs = superci_natorb
+  endif
   
 END_PROVIDER