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Add header when printing CURRENT_INT in RTP/EMD (#4993)

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André Nyberg Borrfors 2026-03-23 17:49:25 +01:00 • committed by GitHub
parent 0361b50231
commit d04fa31c63
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1 changed files with 12 additions and 0 deletions
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12
src/emd/rt_propagation_output.F
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@ -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)