subroutine run_mrcc implicit none integer :: i,j double precision :: E_new, E_old, delta_e integer :: iteration E_new = 0.d0 delta_E = 1.d0 iteration = 0 do while (delta_E > 1.d-10) iteration += 1 print *, '===========================' print *, 'MRCC Iteration', iteration print *, '===========================' print *, '' E_old = sum(ci_energy_dressed) call write_double(6,ci_energy_dressed(1),"MRCC energy") call diagonalize_ci_dressed E_new = sum(ci_energy_dressed) delta_E = dabs(E_new - E_old) if (iteration > 20) then exit endif enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call ezfio_set_mrcc_energy(ci_energy_dressed(1)) call save_wavefunction end