program casscf implicit none BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC call reorder_orbitals_for_casscf ! no_vvvv_integrals = .True. ! touch no_vvvv_integrals n_det_max_full = 500 touch n_det_max_full pt2_relative_error = 0.04 touch pt2_relative_error ! call run_stochastic_cipsi call run end subroutine run implicit none double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E logical :: converged,state_following_casscf_cipsi_save integer :: iteration converged = .False. energy = 0.d0 mo_label = "MCSCF" iteration = 1 state_following_casscf_cipsi_save = state_following_casscf state_following_casscf = .True. touch state_following_casscf ept2_before = 0.d0 if(adaptive_pt2_max)then pt2_max = 0.005 SOFT_TOUCH pt2_max endif do while (.not.converged) print*,'pt2_max = ',pt2_max call run_stochastic_cipsi energy_old = energy energy = eone+etwo+ecore pt2_max_before = pt2_max call write_time(6) call write_int(6,iteration,'CAS-SCF iteration = ') call write_double(6,energy,'CAS-SCF energy = ') if(n_states == 1)then double precision :: E_PT2, PT2 call ezfio_get_casscf_cipsi_energy_pt2(E_PT2) call ezfio_get_casscf_cipsi_energy(PT2) PT2 -= E_PT2 call write_double(6,E_PT2,'E + PT2 energy = ') call write_double(6,PT2,' PT2 = ') call write_double(6,pt2_max,' PT2_MAX = ') endif print*,'' call write_double(6,norm_grad_vec2,'Norm of gradients = ') call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ') call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ') call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ') print*,'' call write_double(6,energy_improvement, 'Predicted energy improvement = ') if(criterion_casscf == "energy")then converged = dabs(energy_improvement) < thresh_scf else if (criterion_casscf == "gradients")then converged = norm_grad_vec2 < thresh_scf else if (criterion_casscf == "e_pt2")then delta_E = dabs(E_PT2 - ept2_before) converged = dabs(delta_E) < thresh_casscf endif ept2_before = E_PT2 if(adaptive_pt2_max)then pt2_max = dabs(energy_improvement / (pt2_relative_error)) pt2_max = min(pt2_max, pt2_max_before) if(n_act_orb.ge.n_big_act_orb)then pt2_max = max(pt2_max,pt2_min_casscf) endif endif print*,'' call write_double(6,pt2_max, 'PT2_MAX for next iteration = ') mo_coef = NewOrbs mo_occ = occnum call save_mos if(.not.converged)then iteration += 1 if(norm_grad_vec2.gt.0.01d0)then N_det = N_states else N_det = max(N_det/8 ,N_states) endif psi_det = psi_det_sorted psi_coef = psi_coef_sorted read_wf = .True. call clear_mo_map SOFT_TOUCH mo_coef N_det psi_det psi_coef if(adaptive_pt2_max)then SOFT_TOUCH pt2_max endif if(iteration .gt. 3)then state_following_casscf = state_following_casscf_cipsi_save soft_touch state_following_casscf endif endif enddo end