Commit 8049a0a5 authored by Gregor Michalicek's avatar Gregor Michalicek

Add inpgen command line argument to print out alternative GW k point set in inp.xml

parent c81f8e8f
......@@ -13,7 +13,7 @@ MODULE m_fleur_arguments
CHARACTER(len=200) :: values
END TYPE t_fleur_param
INTEGER,PARAMETER:: no_params=6
INTEGER,PARAMETER:: no_params=7
TYPE(t_fleur_param) :: fleur_param(no_params)=(/&
t_fleur_param(0,"-old","Generate input file for old fleur versions",""),&
......@@ -21,6 +21,7 @@ MODULE m_fleur_arguments
t_fleur_param(0,"-genEnpara","generate an 'enpara' file",""),&
t_fleur_param(0,"-electronConfig","explicitely write the electron configuration into inp.xml",""),&
t_fleur_param(0,"-fast_defaults","generate more aggressive (and less stable) input parameters for faster calculations",""),&
t_fleur_param(0,"-kpts_gw","add alternative k point set for GW",""),&
t_fleur_param(0,"-h","print this help message","")&
/)
......
......@@ -279,6 +279,13 @@ SUBROUTINE w_inpXML(&
212 FORMAT(' <kPointDensity denX="',f0.6,'" denY="',f0.6,'" denZ="',f0.6,'" gamma="',l1,'"/>')
WRITE (fileNum,212) kpts%kPointDensity(1),kpts%kPointDensity(2),kpts%kPointDensity(3),kptGamma
END IF
IF(juDFT_was_argument("-kpts_gw")) THEN
WRITE(fileNum,'(a)') ' <altKPointSet purpose="GW">'
WRITE(fileNum,'(a)') ' <kPointListFile filename="kpts_gw"/>'
WRITE(fileNum,'(a)') ' </altKPointSet>'
END IF
WRITE (fileNum,'(a)') ' </bzIntegration>'
! <energyParameterLimits ellow="-2.00000" elup="2.00000"/>
......
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