Commit 94c3cc64 authored by Robin Hilgers's avatar Robin Hilgers
Browse files

Modified fleur files to make iplot an integer again (and to make it great again of course)

parent ecd2a603
......@@ -184,7 +184,7 @@ CONTAINS
INQUIRE(file="cdn1",exist=l_opti)
IF (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.NOT.l_opti
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
IF ((sliceplot%iplot.NE.0).OR.(input%strho).OR.(input%swsp).OR.&
& (input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
!
......
......@@ -173,7 +173,7 @@
!
ENDIF ! (mpi%irank == 0)
CALL stepf(sym,stars,atoms,oneD, input,cell, vacuum,mpi)
IF (.NOT.sliceplot%iplot) THEN
IF (sliceplot%iplot.EQ.0) THEN
IF ( mpi%irank == 0 ) THEN
CALL convn(DIMENSION,atoms,stars)
......
......@@ -523,7 +523,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
INQUIRE(file="cdn1",exist=l_opti)
if (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.not.l_opti
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
IF ((sliceplot%iplot.NE.0).OR.(input%strho).OR.(input%swsp).OR.&
(input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
IF (.NOT.l_opti) THEN
......@@ -546,7 +546,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
CALL timestart("stepf")
CALL stepf(sym,stars,atoms,oneD,input,cell,vacuum,mpi)
CALL timestop("stepf")
IF (.NOT.sliceplot%iplot) THEN
IF (sliceplot%iplot.EQ.0) THEN
IF (mpi%irank.EQ.0) THEN
CALL convn(DIMENSION,atoms,stars)
CALL e_field(atoms,DIMENSION,stars,sym,vacuum,cell,input,field%efield)
......
......@@ -140,7 +140,7 @@
input%gauss= .false. ; input%tria = .false.
sliceplot%slice= .false. ; input%swsp = .false.
input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false.
sliceplot%iplot= 0 ; input%score = .false. ; sliceplot%plpot = .false.
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 ; input%jspins = 1
......
......@@ -1924,7 +1924,7 @@ CONTAINS
input%vchk = .FALSE.
input%cdinf = .FALSE.
sliceplot%iplot = .FALSE.
sliceplot%iplot = 0
input%score = .FALSE.
sliceplot%plpot = .FALSE.
......@@ -1962,7 +1962,7 @@ CONTAINS
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
sliceplot%iplot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@iplot'))
sliceplot%iplot = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@iplot'))
input%score = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@score'))
sliceplot%plpot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot'))
END IF
......
......@@ -931,7 +931,7 @@
END IF
band = .false.
WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
9240 FORMAT ('iplot=',i5,',score=',l1,',plpot=',l1,',band=',l1)
WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
WRITE(5,*) "No relaxation with old input anymore"
......
......@@ -679,8 +679,8 @@ SUBROUTINE w_inpXML(&
395 FORMAT(' <unfoldingBand unfoldBand="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>')
WRITE (fileNum,395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
! <plotting iplot="F" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>')
! <plotting iplot="0" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',i5,'" score="',l1,'" plplot="',l1,'"/>')
WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot
! <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
......
......@@ -580,7 +580,7 @@
</xsd:complexType>
<xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/>
<xsd:attribute default="0" name="iplot" type="xsd:positiveInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType>
......
......@@ -820,7 +820,7 @@
</xsd:complexType>
<xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="iplot" type="xsd:positiveInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType>
......
......@@ -155,7 +155,7 @@
kpts%ntet = 1
kpts%numSpecialPoints = 1
sliceplot%iplot=.FALSE.
sliceplot%iplot=0
sliceplot%kk = 0
sliceplot%e1s = 0.0
sliceplot%e2s = 0.0
......
......@@ -57,7 +57,7 @@ CONTAINS
i(27)=vacuum%nstars ; i(28)=vacuum%nstm ; i(29)=oneD%odd%nq2 ; i(30)=oneD%odd%nop
i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp
i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom
i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z
i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot
r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha
r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf
......@@ -71,7 +71,7 @@ CONTAINS
l(1)=input%eonly ; l(2)=input%l_useapw ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
l(6)=sym%invs ; l(7)=sym%invs2 ; l(8)=input%l_bmt ; l(9)=input%l_f ; l(10)=input%cdinf
l(11)=banddos%dos ; l(12) = hybrid%l_hybrid ; l(13)=banddos%vacdos ; l(14)=input%integ ; l(15)=sliceplot%iplot
l(11)=banddos%dos ; l(12) = hybrid%l_hybrid ; l(13)=banddos%vacdos ; l(14)=input%integ
l(16)=input%strho ; l(17)=input%swsp ; l(18)=input%lflip
l(21)=input%pallst ; l(22)=sliceplot%slice ; l(23)=noco%l_soc ; l(24)=vacuum%starcoeff
l(25)=noco%l_noco ; l(26)=noco%l_ss; l(27)=noco%l_mperp; l(28)=noco%l_constr
......@@ -91,7 +91,7 @@ CONTAINS
sliceplot%nnne=i(17) ; banddos%ndir=i(18) ; stars%mx1=i(19) ; stars%mx2=i(20) ; stars%mx3=i(21)
input%jspins=i(12) ; vacuum%nvac=i(13) ; input%itmax=i(14) ; sliceplot%kk=i(15) ; vacuum%layers=i(16)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10) ; obsolete%lepr=i(11)
atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42)
atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43)
input%coretail_lmax=i(2) ; input%kcrel=i(39)
stars%kimax=i(25);stars%kimax2=i(26)
!
......@@ -114,7 +114,7 @@ CONTAINS
input%pallst=l(21) ; sliceplot%slice=l(22) ; noco%l_soc=l(23) ; vacuum%starcoeff=l(24)
input%strho=l(16) ; input%swsp=l(17) ; input%lflip=l(18)
banddos%dos=l(11) ; hybrid%l_hybrid=l(12) ; banddos%vacdos=l(13) ; banddos%l_orb=l(33) ; banddos%l_mcd=l(34)
input%integ=l(14) ; sliceplot%iplot=l(15)
input%integ=l(14)
sym%invs=l(6) ; sym%invs2=l(7) ; input%l_bmt=l(8) ; input%l_f=l(9) ; input%cdinf=l(10)
input%eonly=l(1) ; input%secvar=l(3) ; sym%zrfs=l(4) ; input%film=l(5)
field%efield%l_segmented = l(38) ; sym%symor=l(39); field%efield%dirichlet = l(40)
......
......@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
......@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
......@@ -107,7 +107,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -55,7 +55,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
......
......@@ -55,7 +55,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="-1" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=t
iplot=0,score=F,plpot=F,band=t
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -47,7 +47,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment