Commit a4f1aaf3 authored by Gregor Michalicek's avatar Gregor Michalicek

Implemented vacuum energy parameters relative to vzInf

...with inp.xml iff no enpara file is provided.
parent 2893221a
...@@ -502,6 +502,9 @@ CONTAINS ...@@ -502,6 +502,9 @@ CONTAINS
ENDIF ENDIF
ENDIF ENDIF
evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0 evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0
IF (input%l_inpXML) THEN
evac(ivac,jsp) = vz(vacuum%nmz,ivac,jsp) + enpara%evac0(ivac,jsp)
END IF
attributes = '' attributes = ''
WRITE(attributes(1),'(i0)') ivac WRITE(attributes(1),'(i0)') ivac
WRITE(attributes(2),'(i0)') jsp WRITE(attributes(2),'(i0)') jsp
......
...@@ -50,7 +50,7 @@ ...@@ -50,7 +50,7 @@
& atoms,input,jsp,enpara) & atoms,input,jsp,enpara)
ENDDO !dimension%jspd ENDDO !dimension%jspd
CLOSE (40) CLOSE (40)
ELSE ELSE IF (.NOT.input%l_inpXML) THEN
WRITE(6,*) "No enpara file found, using default values" WRITE(6,*) "No enpara file found, using default values"
enpara%el0(0,:,1)=-999999.0 enpara%el0(0,:,1)=-999999.0
DO n = 1, atoms%ntype DO n = 1, atoms%ntype
......
...@@ -736,7 +736,7 @@ SUBROUTINE r_inpXML(& ...@@ -736,7 +736,7 @@ SUBROUTINE r_inpXML(&
vacuum%dvac = cell%z1 vacuum%dvac = cell%z1
a3(3) = dtild a3(3) = dtild
enpara%evac0 = eVac0Default_const enpara%evac0 = eVac0Default_const
xPathB = TRIM(ADJUSTL(xPathA))//'vacuumEnergyParameters' xPathB = TRIM(ADJUSTL(xPathA))//'/vacuumEnergyParameters'
numberNodes = xmlGetNumberOfNodes(xPathB) numberNodes = xmlGetNumberOfNodes(xPathB)
IF(numberNodes.GE.1) THEN IF(numberNodes.GE.1) THEN
DO i = 1, numberNodes DO i = 1, numberNodes
......
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