fix small issue: (i) print already done in anoter subroutine, (ii) pr…

…int the actual occupation of the mos during rtp
cp2k · Jan 16, 2023 · b578666 · b578666
1 parent 6769890
commit b578666
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diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F
@@ -216,7 +216,6 @@ SUBROUTINE rt_prop_output(qs_env, run_type, delta_iter, used_time)
             END IF
             IF (.NOT. dft_control%qs_control%dftb) THEN
                !Not sure if these things could also work with dftb or not
-               CALL write_mo_free_results(qs_env)
                IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                                                     dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT"), cp_p_file)) THEN
                   DO spin = 1, SIZE(rho_new)/2

diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F
@@ -624,6 +624,8 @@ SUBROUTINE write_rtp_mos_to_output_unit(qs_env, rtp)
             spin = ""
          END IF
 
+         mo_set_rtp%occupation_numbers = mos(ispin)%occupation_numbers
+
          !loop for real (odd) and imaginary (even) parts
          DO i = 1, 0, -1
             CALL cp_fm_to_fm(mos_new(2*ispin - i), mo_set_rtp%mo_coeff)