Commit 6ea5c695 authored by Gregor Michalicek's avatar Gregor Michalicek

Add -noco switch to inpgen/fleur command line to activate optional noco output in inp.xml

parent 060f2089
......@@ -110,7 +110,7 @@ SUBROUTINE w_inpXML(&
CHARACTER(len=10) :: loType
CHARACTER(len=10) :: bzIntMode
CHARACTER(len=200) :: symFilename
LOGICAL :: kptGamma, l_relcor, l_explicit
LOGICAL :: kptGamma, l_relcor, l_explicit, l_nocoOpt
INTEGER :: iAtomType, startCoreStates, endCoreStates
CHARACTER(len=100) :: posString(3)
CHARACTER(len=200) :: coreStatesString, valenceStatesString
......@@ -133,6 +133,7 @@ SUBROUTINE w_inpXML(&
IF (PRESENT(name_opt)) name=name_opt
l_explicit = l_explicitIn.OR.l_outFile
l_nocoOpt = noco%l_noco.OR.juDFT_was_argument("-noco")
symFilename = 'sym.out'
kptGamma = l_gamma
......@@ -206,7 +207,7 @@ SUBROUTINE w_inpXML(&
150 FORMAT(' <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'" off="',l1,'"/>')
WRITE (fileNum,150) noco%theta,noco%phi,noco%l_soc,noco%soc_opt(atoms%ntype+2),noco%soc_opt(atoms%ntype+1)
IF (noco%l_noco.OR.l_explicit) THEN
IF (l_nocoOpt.OR.l_explicit) THEN
160 FORMAT(' <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,'" l_disp="',l1,'" sso_opt="',a3,&
'" mix_b="',f0.8,'" thetaJ="',f0.8,'" nsh="',i0,'">')
sso_optString='FFF'
......@@ -598,7 +599,7 @@ SUBROUTINE w_inpXML(&
360 FORMAT(' <force calculate="',l1,'" relaxXYZ="',3l1,'"/>')
WRITE (fileNum,360) atoms%l_geo(iAtomType),atoms%relax(1,iAtomType),atoms%relax(2,iAtomType),atoms%relax(3,iAtomType)
IF(noco%l_noco.OR.l_explicit) THEN
IF(l_nocoOpt.OR.l_explicit) THEN
362 FORMAT(' <nocoParams l_relax="',l1,'" l_magn="',l1,'" M="',f0.10,'" alpha="',f0.10,'" beta="',&
f0.10,'" b_cons_x="',f0.10,'" b_cons_y="',f0.10,'"/>')
WRITE(fileNum,362) noco%l_relax(iAtomType), Jij%l_magn(iAtomType), Jij%M(iAtomType), noco%alphInit(iAtomType),&
......
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