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small fix for correct energy printing in gfn (#5566)

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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
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Johann Potot. 2026-07-10 09:50:06 +02:00 • committed by GitHub
parent ad1d558f05
commit a2edeeb2c6
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1 changed files with 13 additions and 7 deletions
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20
src/tblite_interface.F
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@ -727,7 +727,7 @@ CONTAINS
INTEGER :: iounit
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: scf_section
REAL(KIND=dp) :: xtb_inter
NULLIFY (scf_section, logger)
logger => cp_get_default_logger()
@ -739,11 +739,11 @@ CONTAINS
energy%dispersion = SUM(tb%e_disp)
energy%dispersion_sc = SUM(tb%e_scd)
energy%xtb_xb_inter = SUM(tb%e_hal)
energy%xtb_xb_inter = energy%xtb_xb_inter + SUM(tb%e_int)
xtb_inter = SUM(tb%e_int)
energy%total = energy%core + energy%repulsive + energy%el_stat + energy%dispersion &
+ energy%dispersion_sc + energy%xtb_xb_inter + energy%kTS &
+ energy%efield + energy%qmmm_el
+ energy%dispersion_sc + energy%xtb_xb_inter + xtb_inter &
+ energy%kTS + energy%efield + energy%qmmm_el
iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
extension=".scfLog")
@ -754,9 +754,15 @@ CONTAINS
"Electrostatic energy: ", energy%el_stat, &
"Self-consistent dispersion energy: ", energy%dispersion_sc, &
"Non-self consistent dispersion energy: ", energy%dispersion
WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") &
"Correction for halogen bonding: ", energy%xtb_xb_inter
IF (ABS(energy%efield) > 1.e-12_dp) THEN
IF (ABS(energy%xtb_xb_inter) > 1.e-9_dp) THEN
WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") &
"Correction for halogen bonding: ", energy%xtb_xb_inter
END IF
IF (ABS(xtb_inter) > 1.e-9_dp) THEN
WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") &
"Additional interaction (e.g. spin): ", xtb_inter
END IF
IF (ABS(energy%efield) > 1.e-9_dp) THEN
WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") &
"Electric field interaction energy: ", energy%efield
END IF