program mrcc_noiter implicit none read_wf = .True. threshold_generators = .9999d0 SOFT_TOUCH read_wf threshold_generators call print_cas_coefs call set_generators_bitmasks_as_holes_and_particles call run end subroutine run implicit none double precision :: lambda integer :: i,j do j=1,N_states_diag do i=1,N_det psi_coef(i,j) = CI_eigenvectors_dressed(i,j) enddo enddo SOFT_TOUCH psi_coef ci_energy_dressed call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) call save_wavefunction end subroutine print_cas_coefs implicit none integer :: i,j print *, 'CAS' print *, '===' do i=1,N_det_cas print *, psi_cas_coef(i,:) call debug_det(psi_cas(1,1,i),N_int) enddo call write_double(6,ci_energy(1),"Initial CI energy") end