Commit d335fc16 authored by Gregor Michalicek's avatar Gregor Michalicek

Remove input%isec1

parent e28414b5
......@@ -477,7 +477,6 @@
DO n=1,atoms%ntype
IF (atoms%nlo(n).GE.1) THEN
IF (input%secvar) CALL juDFT_error ("LO + sevcar not implemented",calledby ="inped")
IF (input%isec1<input%itmax) CALL juDFT_error("LO + Wu not implemented" ,calledby ="inped")
IF (atoms%nlo(n).GT.atoms%nlod) THEN
WRITE (6,*) 'nlo(n) =',atoms%nlo(n),' > nlod =',atoms%nlod
CALL juDFT_error("nlo(n)>nlod",calledby ="inped")
......@@ -512,7 +511,6 @@
END DO
IF (atoms%n_u.GT.0) THEN
IF (input%secvar) CALL juDFT_error ("LDA+U and sevcar not implemented",calledby ="inped")
IF (input%isec1<input%itmax) CALL juDFT_error("LDA+U and Wu not implemented",calledby ="inped")
IF (noco%l_mperp) CALL juDFT_error ("LDA+U and l_mperp not implemented",calledby ="inped")
ENDIF
!
......
......@@ -97,9 +97,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
IF (input%secvar) THEN
CALL juDFT_error("LO + sevcar not implemented",calledby ="postprocessInput")
END IF
IF (input%isec1<input%itmax) THEN
CALL juDFT_error("LO + Wu not implemented",calledby ="postprocessInput")
END IF
IF (atoms%nlo(iType).GT.atoms%nlod) THEN
WRITE (6,*) 'nlo(n) =',atoms%nlo(iType),' > nlod =',atoms%nlod
CALL juDFT_error("nlo(n)>nlod",calledby ="postprocessInput")
......@@ -165,7 +162,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
IF (atoms%n_u.GT.0) THEN
IF (input%secvar) CALL juDFT_error("LDA+U and sevcar not implemented",calledby ="postprocessInput")
IF (input%isec1<input%itmax) CALL juDFT_error("LDA+U and Wu not implemented",calledby ="postprocessInput")
IF (noco%l_mperp) CALL juDFT_error("LDA+U and l_mperp not implemented",calledby ="postprocessInput")
END IF
......
......@@ -150,7 +150,7 @@
input%preconditioning_param = 0.0 ; input%minDistance = 1.0e-5
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
nu = 5 ; vacuum%layerd = 1 ; iofile = 6
ALLOCATE(vacuum%izlay(vacuum%layerd,2))
banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0
banddos%e_mcd_lo = -10.0 ; banddos%e_mcd_up = 0.0
......@@ -426,7 +426,6 @@
IF (l_hyb) THEN
! Changes for hybrid functionals
input%isec1 = 999
namex = 'pbe0'
input%ctail = .false. ; atoms%l_geo = .false.! ; input%frcor = .true.
input%itmax = 15 ; input%maxiter = 25!; input%imix = 17
......
......@@ -23,16 +23,6 @@ MODULE m_nocoInputCheck
INTEGER itype
LOGICAL l_relax_any
!---> make sure Wu-diagonalization is switched off
IF (input%isec1 .LE. input%itmax) THEN
WRITE (6,*) 'This non-collinear version of the flapw program'
WRITE (6,*) 'cannot be used with the Wu-diagonalization!!'
WRITE (6,*) 'itmax = ',input%itmax,'isec1 = ',input%isec1
CALL juDFT_error("Wu-diagonalization cannot be used!!!",calledby="nocoInputCheck")
END IF
!---> make sure second variation is switched off
IF (input%secvar) THEN
WRITE (6,*) 'This non-collinear version of the flapw program'
......
......@@ -580,12 +580,10 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
numberNodes = xmlGetNumberOfNodes(xPathA)
input%gw = 0
input%isec1 = 999999
input%secvar = .FALSE.
IF (numberNodes.EQ.1) THEN
input%gw = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gw'))
input%isec1 = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@isec1'))
input%secvar = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@secvar'))
END IF
......
......@@ -73,7 +73,7 @@
INTEGER ieq,i,k,na,n,ilo
REAL s3,ah,a,hs2,rest
LOGICAL l_hyb,l_sym,ldum
INTEGER :: ierr
INTEGER :: ierr, intDummy
! ..
!... Local Arrays
CHARACTER :: helpchar(atoms%ntype)
......@@ -125,13 +125,13 @@
BACKSPACE 5
IF( check .eq. ',' ) THEN
READ (UNIT=5,FMT=8000,END=99,ERR=99) &
& input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
& input%strho,input%film,banddos%dos,intDummy,banddos%ndir,input%secvar
WRITE (6,9000) input%strho,input%film,banddos%dos,99,banddos%ndir,input%secvar
8000 FORMAT (6x,l1,6x,l1,5x,l1,7x,i2,6x,i2,8x,l1)
ELSE
READ (UNIT=5,FMT=8001,END=99,ERR=99) &
& input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
& input%strho,input%film,banddos%dos,intDummy,banddos%ndir,input%secvar
WRITE (6,9000) input%strho,input%film,banddos%dos,99,banddos%ndir,input%secvar
8001 FORMAT (6x,l1,6x,l1,5x,l1,7x,i3,6x,i2,8x,l1)
END IF
......@@ -720,7 +720,7 @@
IF (namex.EQ.'hf ' .OR. namex .EQ. 'exx ' .OR. namex .EQ. 'hse '&
& .OR. namex.EQ.'vhse' )&
& l_hyb = .true.
WRITE (5,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
WRITE (5,9000) input%strho,input%film,banddos%dos,99,banddos%ndir,input%secvar
9000 FORMAT ('strho=',l1,',film=',l1,',dos=',l1,',isec1=',i3,&
& ',ndir=',i2,',secvar=',l1)
WRITE (5,9010) name
......
......@@ -215,9 +215,9 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,170) oneD%odd%d1,oneD%odd%M,oneD%odd%mb,oneD%odd%m_cyl,oneD%odd%chi,oneD%odd%rot,oneD%odd%invs,oneD%odd%zrfs
END IF
! <expertModes gw="0" eig66="F" lpr="0" isec1="99" secvar="F" />
180 FORMAT(' <expertModes gw="',i0,'" isec1="',i0,'" secvar="',l1,'"/>')
WRITE (fileNum,180) input%gw,input%isec1,input%secvar
! <expertModes gw="0" eig66="F" lpr="0" secvar="F" />
180 FORMAT(' <expertModes gw="',i0,'" secvar="',l1,'"/>')
WRITE (fileNum,180) input%gw,input%secvar
! <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
190 FORMAT(' <geometryOptimization l_f="',l1,'" xa="',f0.8,'" thetad="',f0.8,'" epsdisp="',f0.8,'" epsforce="',f0.8,'"/>')
......
......@@ -49,7 +49,7 @@ CONTAINS
call priv_mpi_bc_stars(mpi,stars)
IF (mpi%irank.EQ.0) THEN
i(1)=1 ; i(2)=input%coretail_lmax;i(3)=atoms%ntype ; i(5)=1 ; i(6)=input%isec1
i(1)=1 ; i(2)=input%coretail_lmax;i(3)=atoms%ntype ; i(5)=1
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy ; i(11)=obsolete%lepr
i(12)=input%jspins ; i(13)=vacuum%nvac ; i(14)=input%itmax ; i(15)=sliceplot%kk ; i(16)=vacuum%layers
i(17)=sliceplot%nnne ; i(18)=banddos%ndir ; i(19)=stars%mx1 ; i(20)=stars%mx2 ; i(21)=stars%mx3
......@@ -90,7 +90,7 @@ 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) ; input%isec1=i(6) ; 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)
input%coretail_lmax=i(2) ; input%kcrel=i(39)
stars%kimax=i(25);stars%kimax2=i(26)
!
......
......@@ -378,7 +378,6 @@ MODULE m_types_setup
REAL :: thetad !< Debey temperature for first step of geometry optimzer
REAL :: epsdisp !< minimal displacement. If all displacements are < epsdisp stop
REAL :: epsforce !< minimal force. If all forces <epsforce stop
INTEGER :: isec1
REAL :: delgau
REAL :: alpha
REAL :: preconditioning_param
......
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