the casscf adapts

src/casscf/EZFIO.cfg

@@ -27,5 +27,5 @@ default: False
 type: Positive_float
 doc: Energy shift on the virtual MOs to improve SCF convergence
 interface: ezfio,provider,ocaml
-default: 0.05
+default: 0.005
 

src/casscf/bavard.irp.f

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

src/casscf/neworbs.irp.f

@@ -102,10 +102,8 @@ END_PROVIDER
   integer           :: i
   double precision  :: c0
   c0=SXeigenvec(1,best_vector_ovrlp_casscf)
-  print*,'c0 = ',c0
   do i=1,nMonoEx+1
     SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
-    print*,'',i,SXvector(i)
   end do
  END_PROVIDER
 
@@ -123,21 +121,23 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
        NatOrbsFCI, size(NatOrbsFCI,1),                                &
        Umat, size(Umat,1), 0.d0,                                      &
        NewOrbs, size(NewOrbs,1))
+
+    level_shift_casscf *= 0.5D0
+   !touch level_shift_casscf
   else
-   double precision :: damp
+   if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
      print*,'Taking the lowest root for the CASSCF'
-   if(best_vector_ovrlp_casscf.ne.1)then
+     print*,'!!! SWAPPING MOS !!!!!!'
-    provide n_orb_swap
+     level_shift_casscf *= 2.D0
-   !call dgemm('N','T', ao_num,mo_num,mo_num,1.d0,                     &
+     print*,'level_shift_casscf = ',level_shift_casscf
-   !    NatOrbsFCI, size(NatOrbsFCI,1),                                &
-   !    Umat, size(Umat,1), 0.d0,                                      &
-   !    NewOrbs, size(NewOrbs,1))
      NewOrbs = switch_mo_coef
-     mo_coef = switch_mo_coef
+    !mo_coef = switch_mo_coef
-     soft_touch mo_coef
+    !soft_touch mo_coef
-     call save_mos_no_occ
+    !call save_mos_no_occ
-     stop
+    !stop
    else 
+    level_shift_casscf *= 0.5D0
+   !touch level_shift_casscf
     call dgemm('N','T', ao_num,mo_num,mo_num,1.d0,                     &
         NatOrbsFCI, size(NatOrbsFCI,1),                                &
         Umat, size(Umat,1), 0.d0,                                      &

src/casscf/swap_orb.irp.f

@@ -13,6 +13,7 @@
 
  BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
 &BEGIN_PROVIDER [integer, n_max_overlap]
+&BEGIN_PROVIDER [integer, dim_n_max_overlap]
  implicit none
  double precision, allocatable :: vec_tmp(:)
  integer, allocatable :: iorder(:)
@@ -21,20 +22,22 @@
  do i = 1, nMonoEx
   iorder(i)  = i
   vec_tmp(i) = -dabs(SXvector_lowest(i))
-  print*,'vec_tmp(i) = ',i,vec_tmp(i)
+ !print*,'vec_tmp(i) = ',i,vec_tmp(i)
  enddo
  call dsort(vec_tmp,iorder,nMonoEx)
  n_max_overlap = 0
  do i = 1, nMonoEx
   if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
-   print*,vec_tmp(i),iorder(i)
+ ! print*,vec_tmp(i),iorder(i)
    n_max_overlap += 1
    max_overlap(n_max_overlap) = iorder(i)
   endif
  enddo
+ dim_n_max_overlap = max(1,n_max_overlap)
  END_PROVIDER 
 
- BEGIN_PROVIDER [integer, orb_swap, (2,n_max_overlap)]
+ BEGIN_PROVIDER [integer, orb_swap, (2,dim_n_max_overlap)]
+&BEGIN_PROVIDER [integer, index_orb_swap, (dim_n_max_overlap)]
 &BEGIN_PROVIDER [integer, n_orb_swap ]
  implicit none
  use bitmasks ! you need to include the bitmasks_module.f90 features
@@ -44,27 +47,33 @@
   imono = max_overlap(i)
   iorb = excit(1,imono)
   jorb = excit(2,imono)
-  if (excit_class(imono) == "c-a")then ! core --> active rotation
+  if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation
    n_orb_swap += 1
    orb_swap(1,n_orb_swap) = iorb ! core 
    orb_swap(2,n_orb_swap) = jorb ! active
-  else if (excit_class(imono) == "a-v")then ! active --> virtual rotation
+   index_orb_swap(n_orb_swap) = imono
+  else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation
    n_orb_swap += 1
    orb_swap(1,n_orb_swap) = jorb ! virtual 
    orb_swap(2,n_orb_swap) = iorb ! active
+   index_orb_swap(n_orb_swap) = imono
   endif
  enddo
- print*,'n_orb_swap = ',n_orb_swap
+
+ integer,allocatable :: orb_swap_tmp(:,:)
+ allocate(orb_swap_tmp(2,dim_n_max_overlap))
  do i = 1, n_orb_swap
-  print*,orb_swap(1,i),'-->',orb_swap(2,i)
+  orb_swap_tmp(1,i) = orb_swap(1,i)
+  orb_swap_tmp(2,i) = orb_swap(2,i)
  enddo
  
- orb_swap_tmp = orb_swap
- integer :: orb_swap_tmp(2,n_max_overlap)
  integer(bit_kind), allocatable :: det_i(:),det_j(:)
  allocate(det_i(N_int),det_j(N_int))
  logical, allocatable :: good_orb_rot(:)
  allocate(good_orb_rot(n_orb_swap))
+ integer, allocatable ::  index_orb_swap_tmp(:) 
+ allocate(index_orb_swap_tmp(dim_n_max_overlap))
+ index_orb_swap_tmp = index_orb_swap
  good_orb_rot = .True.
  integer :: icount,k
  do i = 1, n_orb_swap
@@ -92,14 +101,15 @@
  do i = 1, icount
   if(good_orb_rot(i))then
    n_orb_swap += 1
+   index_orb_swap(n_orb_swap) = index_orb_swap_tmp(i)
    orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
    orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
   endif
  enddo
 
- print*,'Cleaning !!'
  print*,'n_orb_swap = ',n_orb_swap
  do i = 1, n_orb_swap
+  print*,'imono = ',index_orb_swap(i)
   print*,orb_swap(1,i),'-->',orb_swap(2,i)
  enddo
  END_PROVIDER 

src/mo_basis/utils.irp.f

@@ -4,7 +4,6 @@ subroutine save_mos
   integer                        :: i,j
 
   call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
-  print*,'Saving MOs'
   call ezfio_set_mo_basis_mo_num(mo_num)
   call ezfio_set_mo_basis_mo_label(mo_label)
   call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -18,7 +17,6 @@ subroutine save_mos
   call ezfio_set_mo_basis_mo_coef(buffer)
   call ezfio_set_mo_basis_mo_occ(mo_occ)
   deallocate (buffer)
-  print*,'End Saving MOs'
 
 end
 
@@ -29,7 +27,6 @@ subroutine save_mos_no_occ
   integer                        :: i,j
 
   call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
-  print*,'Saving MOs'
  !call ezfio_set_mo_basis_mo_num(mo_num)
  !call ezfio_set_mo_basis_mo_label(mo_label)
  !call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -42,7 +39,6 @@ subroutine save_mos_no_occ
   enddo
   call ezfio_set_mo_basis_mo_coef(buffer)
   deallocate (buffer)
-  print*,'End Saving MOs'
 
 end