Commit c2c4484c authored by Gregor Michalicek's avatar Gregor Michalicek

Write out vacuum energy parameters to inp.xml

parent 36e66f65
...@@ -60,7 +60,6 @@ ...@@ -60,7 +60,6 @@
INTEGER iggachk INTEGER iggachk
INTEGER n ,iostat, errorStatus, numSpecies INTEGER n ,iostat, errorStatus, numSpecies
REAL scale,scpos ,zc REAL scale,scpos ,zc
REAL ello0(atoms%nlod,atoms%ntype),evac0(2)
TYPE(t_banddos)::banddos TYPE(t_banddos)::banddos
TYPE(t_obsolete)::obsolete TYPE(t_obsolete)::obsolete
...@@ -369,6 +368,12 @@ ...@@ -369,6 +368,12 @@
ENDIF ENDIF
ENDIF ENDIF
! set vacuum%nvac and vacuum energy parameters
vacuum%nvac = 2
IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
IF (oneD%odd%d1) vacuum%nvac = 1
IF(.NOT.juDFT_was_argument("-noXML")) THEN IF(.NOT.juDFT_was_argument("-noXML")) THEN
nkptOld = kpts%nkpt nkptOld = kpts%nkpt
latnamTemp = cell%latnam latnamTemp = cell%latnam
......
...@@ -331,7 +331,7 @@ SUBROUTINE w_inpXML(& ...@@ -331,7 +331,7 @@ SUBROUTINE w_inpXML(&
END IF END IF
END IF END IF
268 FORMAT(' <vacuumEnergyParameters vacuum="',i0,'" spinUp="',f0.8,'" spinDown="',f0.8,'">') 268 FORMAT(' <vacuumEnergyParameters vacuum="',i0,'" spinUp="',f0.8,'" spinDown="',f0.8,'">')
DO i = 1, vacuum%nvac DO i = 1, vacuum%nvac
WRITE(fileNum,268) i, enpara%evac0(i,1), enpara%evac0(i,input%jspins) WRITE(fileNum,268) i, enpara%evac0(i,1), enpara%evac0(i,input%jspins)
END DO END DO
......
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