fix compute_scf.f90

2021-02-02 10:12:01 +09:00 · 2021-02-02 10:12:01 +09:00 · c459d24d64
parent 9bdee2140e
commit c459d24d64
1 changed files with 9 additions and 1 deletions
--- a/NEB/src/compute_scf.f90
+++ b/NEB/src/compute_scf.f90
@ -386,7 +386,15 @@ SUBROUTINE compute_scf( fii, lii, stat  )
      !
      ! ... 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
      IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge