program casscf implicit none BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC no_vvvv_integrals = .True. pt2_max = 0.02 SOFT_TOUCH no_vvvv_integrals pt2_max call run end subroutine run implicit none double precision :: energy_old, energy logical :: converged integer :: iteration converged = .False. energy = 0.d0 mo_label = "MCSCF" iteration = 1 do while (.not.converged) call run_stochastic_cipsi energy_old = energy energy = eone+etwo+ecore call write_time(6) call write_int(6,iteration,'CAS-SCF iteration') call write_double(6,energy,'CAS-SCF energy') call write_double(6,energy_improvement, 'Predicted energy improvement') converged = dabs(energy_improvement) < thresh_scf pt2_max = dabs(energy_improvement / pt2_relative_error) mo_coef = NewOrbs call save_mos call map_deinit(mo_integrals_map) iteration += 1 N_det = N_det/2 psi_det = psi_det_sorted psi_coef = psi_coef_sorted read_wf = .True. FREE mo_integrals_map mo_two_e_integrals_in_map SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef enddo end