Commit d2438580 authored by Robin Hilgers's avatar Robin Hilgers

Merge branch 'revert-9ade4527' into 'develop'

iplot takes integers as input again

See merge request fleur/fleur!30
parents 8ca35011 3ffc2456
...@@ -184,7 +184,7 @@ CONTAINS ...@@ -184,7 +184,7 @@ CONTAINS
INQUIRE(file="cdn1",exist=l_opti) INQUIRE(file="cdn1",exist=l_opti)
IF (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti) IF (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.NOT.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. & (input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
! !
......
...@@ -173,7 +173,7 @@ ...@@ -173,7 +173,7 @@
! !
ENDIF ! (mpi%irank == 0) ENDIF ! (mpi%irank == 0)
CALL stepf(sym,stars,atoms,oneD, input,cell, vacuum,mpi) 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 IF ( mpi%irank == 0 ) THEN
CALL convn(DIMENSION,atoms,stars) CALL convn(DIMENSION,atoms,stars)
......
...@@ -523,7 +523,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts ...@@ -523,7 +523,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
INQUIRE(file="cdn1",exist=l_opti) INQUIRE(file="cdn1",exist=l_opti)
if (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti) if (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.not.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. (input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
IF (.NOT.l_opti) THEN IF (.NOT.l_opti) THEN
...@@ -546,7 +546,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts ...@@ -546,7 +546,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
CALL timestart("stepf") CALL timestart("stepf")
CALL stepf(sym,stars,atoms,oneD,input,cell,vacuum,mpi) CALL stepf(sym,stars,atoms,oneD,input,cell,vacuum,mpi)
CALL timestop("stepf") CALL timestop("stepf")
IF (.NOT.sliceplot%iplot) THEN IF (sliceplot%iplot.EQ.0) THEN
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
CALL convn(DIMENSION,atoms,stars) CALL convn(DIMENSION,atoms,stars)
CALL e_field(atoms,DIMENSION,stars,sym,vacuum,cell,input,field%efield) CALL e_field(atoms,DIMENSION,stars,sym,vacuum,cell,input,field%efield)
......
...@@ -140,7 +140,7 @@ ...@@ -140,7 +140,7 @@
input%gauss= .false. ; input%tria = .false. input%gauss= .false. ; input%tria = .false.
sliceplot%slice= .false. ; input%swsp = .false. sliceplot%slice= .false. ; input%swsp = .false.
input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .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%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true. input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; input%jspins = 1 noco%l_noco = noco%l_ss ; input%jspins = 1
......
...@@ -1924,7 +1924,7 @@ CONTAINS ...@@ -1924,7 +1924,7 @@ CONTAINS
input%vchk = .FALSE. input%vchk = .FALSE.
input%cdinf = .FALSE. input%cdinf = .FALSE.
sliceplot%iplot = .FALSE. sliceplot%iplot = 0
input%score = .FALSE. input%score = .FALSE.
sliceplot%plpot = .FALSE. sliceplot%plpot = .FALSE.
...@@ -1962,7 +1962,7 @@ CONTAINS ...@@ -1962,7 +1962,7 @@ CONTAINS
numberNodes = xmlGetNumberOfNodes(xPathA) numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN 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')) input%score = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@score'))
sliceplot%plpot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot')) sliceplot%plpot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot'))
END IF END IF
......
...@@ -619,15 +619,17 @@ ...@@ -619,15 +619,17 @@
END IF END IF
! !
band = .false. band = .false.
READ (UNIT=5,FMT=8050,END=992,ERR=992) sliceplot%iplot,input%score,sliceplot%plpot,band READ (UNIT=5,FMT=8050,END=992,ERR=992) ldum,input%score,sliceplot%plpot,band
WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band WRITE (6,9240) ldum,input%score,sliceplot%plpot,band
sliceplot%iplot=MERGE(1,0,ldum)
IF (band) THEN IF (band) THEN
banddos%dos=.true. ; banddos%ndir = -4 banddos%dos=.true. ; banddos%ndir = -4
ENDIF ENDIF
GOTO 993 GOTO 993
992 BACKSPACE(5) 992 BACKSPACE(5)
READ (UNIT=5,FMT=8050,END=99,ERR=99) sliceplot%iplot,input%score,sliceplot%plpot READ (UNIT=5,FMT=8050,END=99,ERR=99) ldum,input%score,sliceplot%plpot
WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band WRITE (6,9240) ldum,input%score,sliceplot%plpot,band
sliceplot%iplot=MERGE(1,0,ldum)
! !
993 READ (UNIT=5,FMT='(i3,2f10.6,6x,i3,8x,l1)',END=99,ERR=99)& 993 READ (UNIT=5,FMT='(i3,2f10.6,6x,i3,8x,l1)',END=99,ERR=99)&
& sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst & sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
...@@ -930,7 +932,7 @@ ...@@ -930,7 +932,7 @@
WRITE (5,*) WRITE (5,*)
END IF END IF
band = .false. band = .false.
WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band WRITE (5,9240) ldum,input%score,sliceplot%plpot,band
9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1) 9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1) 9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
......
...@@ -679,8 +679,8 @@ SUBROUTINE w_inpXML(& ...@@ -679,8 +679,8 @@ SUBROUTINE w_inpXML(&
395 FORMAT(' <unfoldingBand unfoldBand="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>') 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 WRITE (fileNum,395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
! <plotting iplot="F" score="F" plplot="F"/> ! <plotting iplot="0" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>') 400 FORMAT(' <plotting iplot="',i0,'" score="',l1,'" plplot="',l1,'"/>')
WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot
! <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/> ! <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
......
...@@ -580,7 +580,7 @@ ...@@ -580,7 +580,7 @@
</xsd:complexType> </xsd:complexType>
<xsd:complexType name="PlottingType"> <xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/> <xsd:attribute default="0" name="iplot" type="xsd:nonNegativeInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/> <xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/> <xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType> </xsd:complexType>
......
...@@ -820,7 +820,7 @@ ...@@ -820,7 +820,7 @@
</xsd:complexType> </xsd:complexType>
<xsd:complexType name="PlottingType"> <xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/> <xsd:attribute default="F" name="iplot" type="xsd:nonNegativeInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/> <xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/> <xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType> </xsd:complexType>
......
...@@ -156,7 +156,7 @@ ...@@ -156,7 +156,7 @@
kpts%ntet = 1 kpts%ntet = 1
kpts%numSpecialPoints = 1 kpts%numSpecialPoints = 1
sliceplot%iplot=.FALSE. sliceplot%iplot=0
sliceplot%kk = 0 sliceplot%kk = 0
sliceplot%e1s = 0.0 sliceplot%e1s = 0.0
sliceplot%e2s = 0.0 sliceplot%e2s = 0.0
......
...@@ -94,7 +94,7 @@ CONTAINS ...@@ -94,7 +94,7 @@ CONTAINS
! .. ! ..
it = 1 it = 1
IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN IF ((sliceplot%iplot.NE.0 ).AND. (mpi%irank==0) ) THEN
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,& CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
cell,input,noco,oneD,sliceplot) cell,input,noco,oneD,sliceplot)
...@@ -104,9 +104,9 @@ CONTAINS ...@@ -104,9 +104,9 @@ CONTAINS
IF (mpi%irank == 0) THEN IF (mpi%irank == 0) THEN
IF (sliceplot%plpot) input%score = .FALSE. IF (sliceplot%plpot) input%score = .FALSE.
IF (sliceplot%iplot) THEN IF (sliceplot%iplot.NE.0) THEN
CALL timestart("Plotting") CALL timestart("Plotting")
IF (input%strho) CALL juDFT_error("strho = T and iplot=T",calledby = "optional") IF (input%strho) CALL juDFT_error("strho = T and iplot=/=0",calledby = "optional")
CALL plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,& CALL plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,&
input,sym,cell,sliceplot,noco) input,sym,cell,sliceplot,noco)
CALL timestop("Plotting") CALL timestop("Plotting")
...@@ -116,7 +116,7 @@ CONTAINS ...@@ -116,7 +116,7 @@ CONTAINS
! --->generate starting charge density ! --->generate starting charge density
! !
strho=input%strho strho=input%strho
IF (.NOT.(strho.OR.sliceplot%iplot)) THEN IF (.NOT.(strho.OR.(sliceplot%iplot.NE.0))) THEN
archiveType = CDN_ARCHIVE_TYPE_CDN1_const archiveType = CDN_ARCHIVE_TYPE_CDN1_const
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
archiveType = CDN_ARCHIVE_TYPE_NOCO_const archiveType = CDN_ARCHIVE_TYPE_NOCO_const
...@@ -168,7 +168,7 @@ CONTAINS ...@@ -168,7 +168,7 @@ CONTAINS
ENDIF ! mpi%irank == 0 ENDIF ! mpi%irank == 0
IF (sliceplot%iplot) CALL juDFT_end("density plot o.k.",mpi%irank) IF (sliceplot%iplot.NE.0) CALL juDFT_end("density plot o.k.",mpi%irank)
IF (input%strho) CALL juDFT_end("starting density generated",mpi%irank) IF (input%strho) CALL juDFT_end("starting density generated",mpi%irank)
IF (input%swsp) CALL juDFT_end("spin polarised density generated",mpi%irank) IF (input%swsp) CALL juDFT_end("spin polarised density generated",mpi%irank)
IF (input%lflip) CALL juDFT_end("magnetic moments flipped",mpi%irank) IF (input%lflip) CALL juDFT_end("magnetic moments flipped",mpi%irank)
......
...@@ -38,9 +38,9 @@ CONTAINS ...@@ -38,9 +38,9 @@ CONTAINS
INTEGER n INTEGER n
REAL rdum REAL rdum
! .. Local Arrays .. ! .. Local Arrays ..
INTEGER i(42),ierr(3) INTEGER i(43),ierr(3)
REAL r(34) REAL r(34)
LOGICAL l(46) LOGICAL l(45)
! .. ! ..
! .. External Subroutines.. ! .. External Subroutines..
#ifdef CPP_MPI #ifdef CPP_MPI
...@@ -57,7 +57,7 @@ CONTAINS ...@@ -57,7 +57,7 @@ CONTAINS
i(27)=vacuum%nstars ; i(28)=vacuum%nstm ; i(29)=oneD%odd%nq2 ; i(30)=oneD%odd%nop 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(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(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(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 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 ...@@ -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(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(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(15)=noco%l_spav
l(16)=input%strho ; l(17)=input%swsp ; l(18)=input%lflip 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(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 l(25)=noco%l_noco ; l(26)=noco%l_ss; l(27)=noco%l_mperp; l(28)=noco%l_constr
...@@ -80,7 +80,7 @@ CONTAINS ...@@ -80,7 +80,7 @@ CONTAINS
l(38)=field%efield%l_segmented l(38)=field%efield%l_segmented
l(39)=sym%symor ; l(40)=input%frcor ; l(41)=input%tria ; l(42)=field%efield%dirichlet l(39)=sym%symor ; l(40)=input%frcor ; l(41)=input%tria ; l(42)=field%efield%dirichlet
l(43)=field%efield%l_dirichlet_coeff ; l(44)=input%l_coreSpec ; l(45)=input%ldauLinMix l(43)=field%efield%l_dirichlet_coeff ; l(44)=input%l_coreSpec ; l(45)=input%ldauLinMix
l(46)=noco%l_spav
ENDIF ENDIF
! !
CALL MPI_BCAST(i,SIZE(i),MPI_INTEGER,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(i,SIZE(i),MPI_INTEGER,0,mpi%mpi_comm,ierr)
...@@ -91,7 +91,7 @@ CONTAINS ...@@ -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) 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) 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) 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) input%coretail_lmax=i(2) ; input%kcrel=i(39)
stars%kimax=i(25);stars%kimax2=i(26) stars%kimax=i(25);stars%kimax2=i(26)
! !
...@@ -114,14 +114,14 @@ CONTAINS ...@@ -114,14 +114,14 @@ CONTAINS
input%pallst=l(21) ; sliceplot%slice=l(22) ; noco%l_soc=l(23) ; vacuum%starcoeff=l(24) 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) 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) 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) 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) 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) field%efield%l_segmented = l(38) ; sym%symor=l(39); field%efield%dirichlet = l(40)
field%efield%l_dirichlet_coeff = l(41) ; input%l_coreSpec=l(44) ; input%ldauLinMix=l(45) field%efield%l_dirichlet_coeff = l(41) ; input%l_coreSpec=l(44) ; input%ldauLinMix=l(45)
banddos%unfoldband=l(35) banddos%unfoldband=l(35)
noco%l_mtNocoPot=l(36) noco%l_mtNocoPot=l(36)
noco%l_spav=l(46) noco%l_spav=l(15)
! !
! -> Broadcast the arrays: ! -> Broadcast the arrays:
IF (field%efield%l_segmented) THEN IF (field%efield%l_segmented) THEN
......
This diff is collapsed.
...@@ -107,7 +107,7 @@ ...@@ -107,7 +107,7 @@
<checks vchk="F" cdinf="F" disp="F"/> <checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/> <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"/> <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"/> <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/> <specialOutput form66="F" eonly="F" bmt="F"/>
</output> </output>
......
...@@ -55,7 +55,7 @@ ...@@ -55,7 +55,7 @@
<checks vchk="F" cdinf="F"/> <checks vchk="F" cdinf="F"/>
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......
...@@ -55,7 +55,7 @@ ...@@ -55,7 +55,7 @@
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......
...@@ -47,7 +47,7 @@ ...@@ -47,7 +47,7 @@
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......
...@@ -46,7 +46,7 @@ ...@@ -46,7 +46,7 @@
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......
...@@ -44,7 +44,7 @@ ...@@ -44,7 +44,7 @@
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......
...@@ -44,7 +44,7 @@ ...@@ -44,7 +44,7 @@
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......
...@@ -290,7 +290,7 @@ ...@@ -290,7 +290,7 @@
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......
...@@ -290,7 +290,7 @@ ...@@ -290,7 +290,7 @@
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......
...@@ -290,7 +290,7 @@ ...@@ -290,7 +290,7 @@
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......
...@@ -48,7 +48,7 @@ ...@@ -48,7 +48,7 @@
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......
...@@ -40,7 +40,7 @@ ...@@ -40,7 +40,7 @@
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......
...@@ -40,7 +40,7 @@ ...@@ -40,7 +40,7 @@
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......
...@@ -63,7 +63,7 @@ ...@@ -63,7 +63,7 @@
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......
...@@ -49,7 +49,7 @@ ...@@ -49,7 +49,7 @@
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