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printout of EXX energy contributions to total energy has been corrected. 

CSV: Enter Log.  Lines beginning with `CVS:' are removed automatically


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5464 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2009-03-06 22:11:23 +00:00
parent d78039347f
commit d03d8ab4c6
1 changed files with 5 additions and 5 deletions
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10
PW/electrons.f90
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@ -462,6 +462,7 @@ SUBROUTINE electrons()
#if defined (EXX)
!
etot = etot - 0.5D0*fock0
hwf_energy = hwf_energy -0.5*fock0
!
IF ( dft_is_hybrid() .AND. conv_elec ) THEN
!
@ -493,6 +494,7 @@ SUBROUTINE electrons()
dexx = fock1 - 0.5D0*( fock0 + fock2 )
!
etot = etot - dexx
hwf_energy = hwf_energy - dexx
!
WRITE( stdout, * ) fock0, fock1, fock2
WRITE( stdout, 9066 ) dexx
@ -533,8 +535,7 @@ SUBROUTINE electrons()
!
#if defined (EXX)
!
WRITE( stdout, 9062 ) fock1
WRITE( stdout, 9063 ) fock2
WRITE( stdout, 9062 ) - fock1
WRITE( stdout, 9064 ) 0.5D0*fock2
!
#endif
@ -683,9 +684,8 @@ SUBROUTINE electrons()
/' xc contribution =',F15.8,' Ry' &
/' ewald contribution =',F15.8,' Ry' )
9061 FORMAT( ' electric field correction =',F15.8,' Ry' )
9062 FORMAT( ' Fock energy 1 =',F15.8,' Ry' )
9063 FORMAT( ' Fock energy 2 =',F15.8,' Ry' )
9064 FORMAT( ' Half Fock energy 2 =',F15.8,' Ry' )
9062 FORMAT( ' - averaged Fock potential =',F15.8,' Ry' )
9064 FORMAT( ' + Fock energy =',F15.8,' Ry' )
9065 FORMAT( ' Hubbard energy =',F15.8,' Ry' )
9066 FORMAT( ' dexx =',F15.8,' Ry' )
9067 FORMAT( ' one-center paw contrib. =',F15.8,' Ry' )