Commit 1ff3d30a authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 3d724877 f962d199
......@@ -556,6 +556,7 @@
LOGICAL :: ctail
INTEGER :: coretail_lmax
INTEGER :: itmax
REAL :: minDistance
INTEGER :: maxiter
INTEGER :: imix
INTEGER :: gw
......
......@@ -152,7 +152,7 @@
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
......
!--------------------------------------------------------------------------------
! 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')))
......
......@@ -179,7 +179,7 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,110) input%rkmax,stars%gmax,xcpot%gmaxxc,input%gw_neigd
! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
120 FORMAT(' <scfLoop itmax="',i0,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
120 FORMAT(' <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
SELECT CASE (input%imix)
CASE (1)
mixingScheme='straight'
......@@ -192,7 +192,7 @@ SUBROUTINE w_inpXML(&
CASE DEFAULT
mixingScheme='errorUnknownMixing'
END SELECT
WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
WRITE (fileNum,120) input%itmax,input%minDistance,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
! <coreElectrons ctail="T" frcor="F" kcrel="0"/>
130 FORMAT(' <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
......
......@@ -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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