Commit bfb892fa authored by Gregor Michalicek's avatar Gregor Michalicek

Read in minDistance from inp.xml file

Now the attribute minDistance is read in from the input file into
the variable input%minDistance. By default this variable is 0.0 but
it can be set to finite values in the inp.xml file. It is supposed
to be an additional optional convergence criterion to stop calculations
when they are converged.
parent bdee137d
......@@ -556,6 +556,7 @@
LOGICAL :: ctail
INTEGER :: coretail_lmax
INTEGER :: itmax
INTEGER :: minDistance
INTEGER :: maxiter
INTEGER :: imix
INTEGER :: gw
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! Copyright (c) 2017 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.
!--------------------------------------------------------------------------------
......
......@@ -349,6 +349,7 @@ SUBROUTINE r_inpXML(&
! Read SCF loop parametrization
input%itmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@itmax'))
input%minDistance = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@minDistance'))
input%maxiter = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@maxIterBroyd'))
valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@imix')))
......
......@@ -100,6 +100,7 @@
ENDIF
input%l_inpXML = .FALSE.
input%minDistance = 0.0
kpts%ntet = 1
kpts%numSpecialPoints = 1
INQUIRE (file='inp.xml',exist=input%l_inpXML)
......
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