Commit 804d64e8 authored by Gregor Michalicek's avatar Gregor Michalicek

Fixed bug in initialization of vacuum%layerd

Even if not vacuum DOS had to be calculated the corresponding
line in inp.xml was read in. This overwrote the initialization
of vacuum%layerd (in the here observed case to 0). The possible
entries for this variable should be more restricted by the Schema
file.

Also in this commit: Added copyright notice to io/r_inpXML.F90
parent 806bf5e6
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_rinpXML
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! The routine r_inpXML reads in the inp.xml file
!!!
!!! GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE r_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
......@@ -1609,10 +1622,9 @@ SUBROUTINE r_inpXML(&
CALL juDFT_error("vacdos is true but vacDOS parameters are not set!", calledby = "r_inpXML")
END IF
vacuum%layerd = 1
IF (numberNodes.EQ.1) THEN
vacuum%layers = 1
IF ((banddos%vacdos).AND.(numberNodes.EQ.1)) THEN
vacuum%layers = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@layers'))
vacuum%layerd = vacuum%layers
input%integ = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@integ'))
vacuum%starcoeff = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@star'))
vacuum%nstars = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nstars'))
......@@ -1623,6 +1635,7 @@ SUBROUTINE r_inpXML(&
vacuum%nstm = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nstm'))
vacuum%tworkf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@tworkf'))
END IF
vacuum%layerd = vacuum%layers
ALLOCATE(vacuum%izlay(vacuum%layerd,2))
! Read in optional chargeDensitySlicing parameters
......
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