fix compute_scf.f90

This commit is contained in:
Satomichi Nishihara 2021-02-02 10:12:01 +09:00 committed by Minoru Otani
parent 9bdee2140e
commit c459d24d64
1 changed files with 9 additions and 1 deletions

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@ -386,7 +386,15 @@ SUBROUTINE compute_scf( fii, lii, stat )
! !
! ... energy is converted from rydberg to hartree ! ... energy is converted from rydberg to hartree
! !
pes(image) = etot / e2 IF ( lfcp ) THEN
!
pes(image) = etot / e2 + fcp_mu * tot_charge
!
ELSE
!
pes(image) = etot / e2
!
END IF
! !
! ... add potentio-stat contribution ! ... add potentio-stat contribution
IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge