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the casscf does not work with mo optimization ...
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@ -79,3 +79,9 @@ type: logical
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doc: If |true|, the pt2_max value in the CIPSI is set to 10-10 and will not change
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interface: ezfio,provider,ocaml
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default: False
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[act_mos_opt]
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type: logical
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doc: If |true|, the active orbitals are also optimized variationally
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interface: ezfio,provider,ocaml
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default: False
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@ -3,4 +3,4 @@ selectors_full
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generators_cas
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two_body_rdm
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dav_general_mat
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mo_optimization
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mo_optimization_utils
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@ -46,94 +46,101 @@ subroutine run
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do while (.not.converged)
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print*,'pt2_max = ',pt2_max
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call run_stochastic_cipsi(Ev,PT2)
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print*,'Ev,PT2',Ev(1),PT2(1)
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E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
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energy_old = energy
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energy = eone+etwo+ecore
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pt2_max_before = pt2_max
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call write_time(6)
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call write_int(6,iteration,'CAS-SCF iteration = ')
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call write_double(6,energy,'State-average CAS-SCF energy = ')
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! if(n_states == 1)then
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! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
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! call ezfio_get_casscf_cipsi_energy(PT2)
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double precision :: delta_E_istate, e_av
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e_av = 0.d0
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do istate=1,N_states
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e_av += state_average_weight(istate) * Ev(istate)
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if(istate.gt.1)then
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delta_E_istate = E_PT2(istate) - E_PT2(1)
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' Delta E+PT2 = ',delta_E_istate
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endif
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' E + PT2 energy = ',E_PT2(istate)
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' PT2 energy = ',PT2(istate)
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! call write_double(6,E_PT2(istate),'E + PT2 energy = ')
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! call write_double(6,PT2(istate),' PT2 = ')
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enddo
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call write_double(6,e_av,'State-average CAS-SCF energy bis = ')
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call write_double(6,pt2_max,' PT2_MAX = ')
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! if(act_mos_opt)then DOES NOT WORK
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! call run_orb_opt_trust_v2
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! call run_stochastic_cipsi(Ev,PT2)
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! endif
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print*,''
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call write_double(6,norm_grad_vec2,'Norm of gradients = ')
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call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
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call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
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call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
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print*,''
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call write_double(6,energy_improvement, 'Predicted energy improvement = ')
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if(criterion_casscf == "energy")then
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converged = dabs(energy_improvement) < thresh_scf
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else if (criterion_casscf == "gradients")then
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converged = norm_grad_vec2 < thresh_scf
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else if (criterion_casscf == "e_pt2")then
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delta_E = 0.d0
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do istate = 1, N_states
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delta_E += dabs(E_PT2(istate) - ept2_before(istate))
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enddo
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converged = dabs(delta_E) < thresh_casscf
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endif
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ept2_before = E_PT2
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if(.not.small_active_space)then
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if(adaptive_pt2_max)then
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pt2_max = dabs(energy_improvement / (pt2_relative_error))
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pt2_max = min(pt2_max, pt2_max_before)
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if(n_act_orb.ge.n_big_act_orb)then
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pt2_max = max(pt2_max,pt2_min_casscf)
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endif
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if(.True.)then
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print*,'Ev,PT2',Ev(1),PT2(1)
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E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
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energy_old = energy
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energy = eone+etwo+ecore
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pt2_max_before = pt2_max
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call write_time(6)
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call write_int(6,iteration,'CAS-SCF iteration = ')
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call write_double(6,energy,'State-average CAS-SCF energy = ')
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!! if(n_states == 1)then
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!! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
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!! call ezfio_get_casscf_cipsi_energy(PT2)
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double precision :: delta_E_istate, e_av
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e_av = 0.d0
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do istate=1,N_states
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e_av += state_average_weight(istate) * Ev(istate)
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if(istate.gt.1)then
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delta_E_istate = E_PT2(istate) - E_PT2(1)
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' Delta E+PT2 = ',delta_E_istate
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endif
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' E + PT2 energy = ',E_PT2(istate)
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write(*,'(A6,I2,A18,F16.10)')'state ',istate,' PT2 energy = ',PT2(istate)
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!! call write_double(6,E_PT2(istate),'E + PT2 energy = ')
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!! call write_double(6,PT2(istate),' PT2 = ')
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enddo
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call write_double(6,e_av,'State-average CAS-SCF energy bis = ')
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call write_double(6,pt2_max,' PT2_MAX = ')
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!! endif
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print*,''
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call write_double(6,norm_grad_vec2,'Norm of gradients = ')
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call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
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call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
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call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
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print*,''
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call write_double(6,energy_improvement, 'Predicted energy improvement = ')
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if(criterion_casscf == "energy")then
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converged = dabs(energy_improvement) < thresh_scf
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else if (criterion_casscf == "gradients")then
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converged = norm_grad_vec2 < thresh_scf
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else if (criterion_casscf == "e_pt2")then
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delta_E = 0.d0
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do istate = 1, N_states
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delta_E += dabs(E_PT2(istate) - ept2_before(istate))
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enddo
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converged = dabs(delta_E) < thresh_casscf
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endif
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endif
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print*,''
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call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
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mo_coef = NewOrbs
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mo_occ = occnum
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if(.not.converged)then
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call save_mos
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iteration += 1
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if(norm_grad_vec2.gt.0.01d0)then
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N_det = N_states
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else
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N_det = max(N_det/8 ,N_states)
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endif
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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call clear_mo_map
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SOFT_TOUCH mo_coef N_det psi_det psi_coef
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ept2_before = E_PT2
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if(.not.small_active_space)then
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if(adaptive_pt2_max)then
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SOFT_TOUCH pt2_max
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pt2_max = dabs(energy_improvement / (pt2_relative_error))
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pt2_max = min(pt2_max, pt2_max_before)
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if(n_act_orb.ge.n_big_act_orb)then
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pt2_max = max(pt2_max,pt2_min_casscf)
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endif
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endif
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endif
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if(iteration .gt. 3)then
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state_following_casscf = state_following_casscf_cipsi_save
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soft_touch state_following_casscf
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print*,''
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call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
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mo_coef = NewOrbs
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mo_occ = occnum
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if(.not.converged)then
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call save_mos
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iteration += 1
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if(norm_grad_vec2.gt.0.01d0)then
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N_det = N_states
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else
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N_det = max(N_det/8 ,N_states)
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endif
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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call clear_mo_map
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SOFT_TOUCH mo_coef N_det psi_det psi_coef
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if(.not.small_active_space)then
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if(adaptive_pt2_max)then
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SOFT_TOUCH pt2_max
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endif
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endif
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if(iteration .gt. 3)then
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state_following_casscf = state_following_casscf_cipsi_save
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soft_touch state_following_casscf
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endif
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endif
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endif
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enddo
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if(.True.)then
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integer :: i
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print*,'Converged CASSCF '
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print*,'--------------------------'
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@ -153,6 +160,7 @@ subroutine run
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! write(*,*)mcscf_fock_alpha_mo(i,i)
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enddo
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endif
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end
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