the casscf does not work with mo optimization ...

src/casscf_cipsi/EZFIO.cfg

@@ -79,3 +79,9 @@ type: logical
 doc: If |true|, the pt2_max value in the CIPSI is set to 10-10 and will not change
 interface: ezfio,provider,ocaml
 default: False
+
+[act_mos_opt]
+type: logical
+doc: If |true|, the active orbitals are also optimized variationally
+interface: ezfio,provider,ocaml
+default: False

src/casscf_cipsi/NEED

@@ -3,4 +3,4 @@ selectors_full
 generators_cas
 two_body_rdm
 dav_general_mat
-mo_optimization
+mo_optimization_utils

src/casscf_cipsi/casscf.irp.f

@@ -46,6 +46,11 @@ subroutine run
   do while (.not.converged)
     print*,'pt2_max = ',pt2_max
     call run_stochastic_cipsi(Ev,PT2)
+!    if(act_mos_opt)then DOES NOT WORK
+!     call run_orb_opt_trust_v2
+!     call run_stochastic_cipsi(Ev,PT2)
+!    endif
+    if(.True.)then
      print*,'Ev,PT2',Ev(1),PT2(1)
      E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
      energy_old = energy
@@ -55,9 +60,9 @@ subroutine run
      call write_time(6)
      call write_int(6,iteration,'CAS-SCF iteration = ')
      call write_double(6,energy,'State-average CAS-SCF energy = ')
-!    if(n_states == 1)then
-!     call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
-!     call ezfio_get_casscf_cipsi_energy(PT2)
+!!    if(n_states == 1)then
+!!     call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
+!!     call ezfio_get_casscf_cipsi_energy(PT2)
       double precision :: delta_E_istate, e_av
       e_av = 0.d0
       do istate=1,N_states
@@ -68,12 +73,12 @@ subroutine run
        endif
        write(*,'(A6,I2,A18,F16.10)')'state ',istate,' E + PT2 energy = ',E_PT2(istate)
        write(*,'(A6,I2,A18,F16.10)')'state ',istate,'     PT2 energy = ',PT2(istate)
-!      call write_double(6,E_PT2(istate),'E + PT2 energy = ')
-!      call write_double(6,PT2(istate),'  PT2          = ')
+!!      call write_double(6,E_PT2(istate),'E + PT2 energy = ')
+!!      call write_double(6,PT2(istate),'  PT2          = ')
       enddo
       call write_double(6,e_av,'State-average CAS-SCF energy bis = ')
       call write_double(6,pt2_max,' PT2_MAX       = ')
-!    endif
+!!    endif
  
      print*,''
      call write_double(6,norm_grad_vec2,'Norm of gradients = ')
@@ -132,8 +137,10 @@ subroutine run
        soft_touch state_following_casscf
       endif
      endif
+    endif
  
   enddo
+  if(.True.)then
      integer :: i
     print*,'Converged CASSCF '
     print*,'--------------------------'
@@ -153,6 +160,7 @@ subroutine run
 !   write(*,*)mcscf_fock_alpha_mo(i,i)
   enddo
 
+ endif
 
 end