diff --git a/src/FCI/FCI.irp.f b/src/FCI/FCI.irp.f index 1a08adfe..e3f0b06e 100644 --- a/src/FCI/FCI.irp.f +++ b/src/FCI/FCI.irp.f @@ -46,7 +46,6 @@ program fci_zmq n_det_before = 0 - character*(8) :: pt2_string double precision :: correlation_energy_ratio double precision :: threshold_selectors_save, threshold_generators_save threshold_selectors_save = threshold_selectors @@ -54,11 +53,6 @@ program fci_zmq double precision :: error(N_states) correlation_energy_ratio = 0.d0 - if (do_pt2) then - pt2_string = ' ' - else - pt2_string = '(approx)' - endif if (.True.) then ! Avoid pre-calculation of CI_energy do while ( & diff --git a/src/Iterations/print_summary.irp.f b/src/Iterations/print_summary.irp.f index 479a2efa..95f01ce9 100644 --- a/src/Iterations/print_summary.irp.f +++ b/src/Iterations/print_summary.irp.f @@ -7,7 +7,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_) double precision, intent(in) :: e_(N_states), pt2_(N_states), variance_(N_states), norm_(N_states), error_(N_states) integer :: i, k integer :: N_states_p - character*(8) :: pt2_string + character*(9) :: pt2_string character*(512) :: fmt @@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_) write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 endif - write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' + write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)