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Print energy with extrapolation to T->0 when smearing is used

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Growl 2026-03-14 02:03:41 +08:00 • committed by Frederick Stein
parent f35d2ee3d9
commit 3b8dca457e
1 changed files with 6 additions and 1 deletions
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7
src/qs_scf_output.F
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@ -598,7 +598,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
INTEGER :: bc, handle, ispin, psolver
REAL(kind=dp) :: exc1_energy, exc_energy, &
REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
implicit_ps_ehartree, tot1_h, tot1_s
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
TYPE(pw_env_type), POINTER :: pw_env
@ -843,6 +843,11 @@ CONTAINS
ELSE
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy: ", energy%total
IF (dft_control%smear) THEN
e_extrapolated = energy%total - 0.5_dp*energy%kTS
WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
"Total energy (extrapolated to T->0): ", e_extrapolated
END IF
END IF
IF (qmmm) THEN
IF (qs_env%qmmm_env_qm%image_charge) THEN