From d04fa31c6340f4981eddfde96f0dcae488e33de5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Andr=C3=A9=20Nyberg=20Borrfors?= Date: Mon, 23 Mar 2026 17:49:25 +0100 Subject: [PATCH] Add header when printing CURRENT_INT in RTP/EMD (#4993) --- src/emd/rt_propagation_output.F | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index a5a722aeda..b7e3bdbc3c 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -350,7 +350,19 @@ CONTAINS output_unit = cp_logger_get_default_io_unit(logger) unit_nr = cp_print_key_unit_nr(logger, dft_section, & "REAL_TIME_PROPAGATION%PRINT%CURRENT_INT", extension=".dat", is_new_file=new_file) + IF (output_unit > 0) THEN + IF (new_file) THEN + IF (nspin == 2) THEN + WRITE (UNIT=unit_nr, FMT='("#",5X,A,4X,A,2X,A,2(10X,A),4X,A,2(10X,A))') & + "Step Nr.", "Time[fs]", "ALPHA jint[X]", "jint[Y]", "jint[Z]", & + "BETA jint[X]", "jint[Y]", "jint[Z]" + ELSE + WRITE (UNIT=unit_nr, FMT='("#",5X,A,4X,A,8X,A,2(10X,A))') "Step Nr.", "Time[fs]", & + "jint[X]", "jint[Y]", "jint[Z]" + END IF + END IF + IF (nspin == 2) THEN WRITE (UNIT=unit_nr, FMT="(I10,F16.6,6(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, & j_int(1, 1:3), j_int(2, 1:3)