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fixed problem with file unit number (#4152)

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marcella 2025-04-17 19:31:48 +02:00 • committed by GitHub
parent 47e9ca93e9
commit 419edc093a
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1 changed files with 11 additions and 7 deletions
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18
src/emd/rt_propagation_output.F
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@ -309,17 +309,21 @@ CONTAINS
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT_INT"), cp_p_file)) THEN
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 (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)
ELSE
WRITE (UNIT=unit_nr, FMT="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
j_int(1, 1:3)
IF (output_unit > 0) THEN
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)
ELSE
WRITE (UNIT=unit_nr, FMT="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
j_int(1, 1:3)
END IF
END IF
CALL cp_print_key_finished_output(unit_nr, logger, dft_section, &
"REAL_TIME_PROPAGATION%PRINT%CURRENT_INT")
END IF
DEALLOCATE (j_int)
IF (BTEST(cp_print_key_should_output(logger%iter_info, &