Commit 8ae26de1 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed some variables from obsolete datatype

parent 529e4e3d
......@@ -621,12 +621,8 @@
END TYPE
TYPE t_obsolete
INTEGER:: lpr
INTEGER:: lepr
LOGICAL:: form66
LOGICAL:: eig66(2)
LOGICAL:: disp
LOGICAL:: form76
INTEGER:: ndvgrd
REAL :: chng
LOGICAL :: lwb
......
......@@ -69,7 +69,6 @@
! .. Local Arrays ..
CHARACTER(3) noel(atoms%ntype)
CHARACTER(8) llr(0:1)
CHARACTER(11) pmod(0:1)
INTEGER jri1(atoms%ntype),lmax1(atoms%ntype)
REAL rmt1(atoms%ntype),dx1(atoms%ntype)
REAL a1(3),a2(3),a3(3)
......@@ -77,7 +76,6 @@
! ..
! .. Data statements ..
DATA llr(0)/'absolute'/,llr(1)/'floating'/
DATA pmod(0)/'not printed'/,pmod(1)/'printed '/
!
a1(:) = 0
......@@ -394,13 +392,6 @@
ENDDO
ENDDO
!
!---> input various parameters for eigenvalue parts: see intro. to
!---> eigen for the various values:
!---> lpr=0,form66=f,l_f=f,eonly=f is an example.
IF (ALL(obsolete%lpr.NE.(/0,1/))) CALL judft_error("Wrong choice of lpr",calledby="inped")
!
!---> lnonsph(n): max. l for H -setup in each atom type;
!
IF (input%l_useapw) THEN
......@@ -418,13 +409,11 @@
!---> parameters given on absolute (floating) scale
WRITE (16,FMT=*) 'nwd=',1,'lepr=',obsolete%lepr
IF (ALL(obsolete%lepr .NE. (/0,1/))) CALL judft_error("Wrong choice of lepr",calledby="inped")
WRITE (6,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (16,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (6,FMT=8320) input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (16,FMT=8320) input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (6,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
WRITE (16,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
8320 FORMAT (1x,/,/,/,' input of parameters for eigenvalues:',/,t5,&
& 'eigenvectors are ',a11,/,t5,&
& 'formatted eigenvector file = ',l1,/,t5,&
& 'calculate Pulay-forces = ',l1,/,t5,'eigenvalues ',&
& 'only = ',l1,/,t5,'number of energy windows =',i2,/,t5,&
& 'energy parameter mode: ',a8,/,/)
......
......@@ -142,8 +142,8 @@
sym%namgrp= 'any '
banddos%dos = .false. ; input%secvar = .false.
input%vchk = .false. ; input%cdinf = .false.
obsolete%pot8 = .false. ; obsolete%eig66(1) = .false. ; obsolete%eig66(2) = .true.
obsolete%form66 = .false. ; obsolete%l_u2f= .false. ; obsolete%l_f2u = .false.
obsolete%pot8 = .false.
obsolete%l_u2f= .false. ; obsolete%l_f2u = .false.
input%l_bmt= .false. ; input%eonly = .false.
input%gauss= .false. ; input%tria = .false.
sliceplot%slice= .false. ; obsolete%disp = .false. ; input%swsp = .false.
......@@ -152,7 +152,7 @@
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 ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
obsolete%lpr = 0 ; input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%spinf = 2.0 ; obsolete%lepr = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
......
......@@ -516,7 +516,6 @@ SUBROUTINE r_inpXML(&
noco%phi = 0.0
noco%soc_opt(atoms%ntype+2) = .FALSE.
noco%soc_opt(atoms%ntype+1) = .FALSE.
obsolete%eig66(2) = .FALSE.
IF (numberNodes.EQ.1) THEN
noco%theta = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@theta'))
......@@ -524,7 +523,6 @@ SUBROUTINE r_inpXML(&
noco%l_soc = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_soc'))
noco%soc_opt(atoms%ntype+2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spav'))
noco%soc_opt(atoms%ntype+1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@off'))
obsolete%eig66(2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@soc66'))
END IF
! Read in optional noco parameters if present
......@@ -615,16 +613,12 @@ SUBROUTINE r_inpXML(&
input%gw = 0
obsolete%pot8 = .FALSE.
obsolete%eig66(1) = .FALSE.
obsolete%lpr = 0
input%isec1 = 999999
input%secvar = .FALSE.
IF (numberNodes.EQ.1) THEN
input%gw = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gw'))
obsolete%pot8 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@pot8'))
obsolete%eig66(1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eig66'))
obsolete%lpr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lpr'))
input%isec1 = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@isec1'))
input%secvar = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@secvar'))
END IF
......@@ -1658,7 +1652,6 @@ SUBROUTINE r_inpXML(&
input%score = .FALSE.
sliceplot%plpot = .FALSE.
obsolete%form66 = .FALSE.
input%eonly = .FALSE.
input%l_bmt = .FALSE.
......@@ -1701,7 +1694,6 @@ SUBROUTINE r_inpXML(&
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
obsolete%form66 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@form66'))
input%eonly = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eonly'))
input%l_bmt = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@bmt'))
END IF
......@@ -2269,13 +2261,6 @@ SUBROUTINE r_inpXML(&
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
(input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
obsolete%form76 = .FALSE.
IF (noco%l_soc.AND.obsolete%form66) THEN
IF (.NOT.input%eonly) CALL juDFT_error("form66 = T only with eonly = T !",calledby="r_inpXML")
obsolete%form66 = .FALSE.
obsolete%form76 = .TRUE.
END IF
IF (.NOT.l_opti) THEN
! The following call to inpeig should not be required.
! CALL inpeig(atoms,cell,input,oneD%odd%d1,kpts,enpara)
......
......@@ -494,12 +494,9 @@
7220 FORMAT (5x,l1,1x,6x,l1,1x,5x,l1,1x,3x,i1,1x,9x,i4)
!
DO i=1,100 ; line(i:i)=' ' ; ENDDO
READ (UNIT=5,fmt='(A)',END=99,ERR=99) line
obsolete%eig66(2)= ( line(38:44)=='soc66=T' ).or.( line(38:44)=='soc66=t' )
BACKSPACE (UNIT=5)
READ (UNIT=5,FMT=6000,END=99,ERR=99)&
& obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1)
WRITE (6,9130) obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1),obsolete%eig66(2)
& idum,ldum,input%l_f,input%eonly
WRITE (6,9130) 0,.false.,input%l_f,input%eonly
6000 FORMAT (4x,i1,8x,l1,5x,l1,7x,l1,7x,l1)
!
!+roa
......@@ -899,9 +896,8 @@
WRITE (5,9120) input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
9120 FORMAT ('vchk=',l1,',cdinf=',l1,',pot8=',l1,',gw=',i1,&
& ',numbands=',i4)
WRITE (5,9130) obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1),obsolete%eig66(2)
9130 FORMAT ('lpr=',i1,',form66=',l1,',l_f=',l1,',eonly=',l1,&
& ',eig66=',l1,',soc66=',l1)
WRITE (5,9130) 0,.false.,input%l_f,input%eonly
9130 FORMAT ('lpr=',i1,',form66=',l1,',l_f=',l1,',eonly=',l1)
IF ( l_hyb ) THEN
WRITE (chntype,'(i3)') 2*atoms%ntype
chform = '('//chntype//'i3 )'
......
......@@ -203,8 +203,8 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,140) input%jspins,noco%l_noco,jij%l_J,input%swsp,input%lflip
! <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
150 FORMAT(' <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'" off="',l1,'" soc66="',l1,'"/>')
WRITE (fileNum,150) noco%theta,noco%phi,noco%l_soc,noco%soc_opt(atoms%ntype+2),noco%soc_opt(atoms%ntype+1),obsolete%eig66(2)
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
160 FORMAT(' <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,'" l_disp="',l1,'" sso_opt="',a3,&
......@@ -224,8 +224,8 @@ SUBROUTINE w_inpXML(&
END IF
! <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F" />
180 FORMAT(' <expertModes gw="',i0,'" pot8="',l1,'" eig66="',l1,'" lpr="',i0,'" isec1="',i0,'" secvar="',l1,'"/>')
WRITE (fileNum,180) input%gw,obsolete%pot8,obsolete%eig66(1),obsolete%lpr,input%isec1,input%secvar
180 FORMAT(' <expertModes gw="',i0,'" pot8="',l1,'" isec1="',i0,'" secvar="',l1,'"/>')
WRITE (fileNum,180) input%gw,obsolete%pot8,input%isec1,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,'"/>')
......@@ -634,8 +634,8 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,410) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
! <specialOutput form66="F" eonly="F" bmt="F"/>
420 FORMAT(' <specialOutput form66="',l1,'" eonly="',l1,'" bmt="',l1,'"/>')
WRITE (fileNum,420) obsolete%form66,input%eonly,input%l_bmt
420 FORMAT(' <specialOutput eonly="',l1,'" bmt="',l1,'"/>')
WRITE (fileNum,420) input%eonly,input%l_bmt
WRITE (fileNum,'(a)') ' </output>'
IF(l_outFile) THEN
......
......@@ -258,9 +258,6 @@
input%alpha = input%alpha - NINT(input%alpha)
END IF
!
IF (it.GT.1) THEN
obsolete%eig66(1)= .FALSE.
END IF
CALL resetIterationDependentTimers()
CALL timestart("Iteration")
IF (mpi%irank.EQ.0) THEN
......@@ -297,9 +294,9 @@
jij%alph1(:)=noco%alph(:)
stop80= .FALSE.
IF ( obsolete%eig66(1) .OR. (noco%l_soc .AND. noco%l_ss) ) THEN
IF ( (noco%l_soc .AND. noco%l_ss) ) THEN
IF ( (jij%l_J).OR.(jij%nqpt/=1).OR.(jij%nmagn/=1).OR.(jij%phnd/=1) ) THEN
CALL juDFT_error("fleur: J-loop with eig66 = T or ss+soc"&
CALL juDFT_error("fleur: J-loop with ss+soc"&
& ,calledby ="fleur")
ENDIF
ENDIF
......@@ -456,27 +453,11 @@
DO j_J=i_J,jij%nmagn
DO phn=1,jij%phnd
IF (obsolete%eig66(1)) THEN
! If eig-file exists, use it.
! If eig-file does not exist, create it and stop.
!
! eig66(2)=eig66(1)=T <=> in first run of program
! only 1st variation is done
#ifndef CPP_HDF
!TODO: LOGIC HAS to be fixed
!call judft_error("HDF needed for J_ij")
INQUIRE(file='eig.bas',exist=input%eigvar(3))
#endif
INQUIRE(file='eig.hdf',exist=input%eigvar(3))
input%eigvar(3)=.TRUE.
input%eigvar(1)= .NOT.input%eigvar(3)
input%eigvar(2)= obsolete%eig66(2) .EQV. input%eigvar(3)
PRINT*, input%eigvar
ELSE
input%eigvar(1)= .TRUE.
input%eigvar(2)= .TRUE.
input%eigvar(3)= .TRUE.
ENDIF
input%eigvar(1)= .TRUE.
input%eigvar(2)= .TRUE.
input%eigvar(3)= .TRUE.
input%eigvar(2)= input%eigvar(2) .AND. ( noco%l_soc .AND. (.NOT.noco%l_noco) )
! eigvar(1/2)= 1st/2nd var. ; eigvar(3)= calc density,etc
......@@ -576,14 +557,6 @@
#ifdef CPP_MPI
CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif
IF (obsolete%eig66(1)) THEN
IF (mpi%irank==0) THEN
WRITE (*,fmt='(A)')&
& 'eig-file created, program stops'
ENDIF
!TODO LOGIC??
!stop80= .true.
ENDIF
ENDIF ! ( input%eigvar(1) .OR. input%eigvar(2) )
......
......@@ -271,13 +271,6 @@
l_opti=.NOT.l_opti
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
& (input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
obsolete%form76 = .FALSE.
IF (noco%l_soc.AND.obsolete%form66) THEN
IF (.NOT.input%eonly) CALL juDFT_error("form66 = T only with eonly = T !",calledby="fleur")
obsolete%form66 = .FALSE.
obsolete%form76 = .TRUE.
ENDIF
!
CALL setup(&
& atoms,kpts,DIMENSION,sphhar,&
......
......@@ -48,7 +48,7 @@ CONTAINS
EXTERNAL MPI_BCAST
IF (mpi%irank.EQ.0) THEN
i(1)=1 ; i(2)=obsolete%lpr ; i(3)=atoms%ntype ; i(5)=1 ; i(6)=input%isec1
i(1)=1 ; i(3)=atoms%ntype ; i(5)=1 ; i(6)=input%isec1
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
......@@ -63,14 +63,14 @@ CONTAINS
r(19)=cell%volint ; r(20)=hybrid%gcutm1 ; r(21)=hybrid%tolerance1 ; r(22)=hybrid%gcutm2
r(23)=hybrid%tolerance2 ; r(24)=input%delgau ; r(25)=input%tkb ; r(26)=input%efield%vslope
r(27)=aMix_VHSE() ; r(28)=omega_VHSE()
l(1)=input%eonly ; l(2)=obsolete%form66 ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
l(1)=input%eonly ; 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(13)=banddos%vacdos ; l(14)=input%integ ; l(15)=sliceplot%iplot
l(16)=input%strho ; l(17)=input%swsp ; l(18)=input%lflip ; l(19)=obsolete%l_f2u ; l(20)=obsolete%l_u2f
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(29)=oneD%odd%d1 ; l(30)=jij%l_J ; l(31)=jij%l_disp ; l(32)=input%ctail
l(33)=obsolete%eig66(1) ; l(34)=obsolete%eig66(2) ; l(35)=input%sso_opt(1)
l(35)=input%sso_opt(1)
l(36)=input%sso_opt(2) ; l(37)=obsolete%pot8; l(38)=input%efield%l_segmented
l(39)=sym%symor ; l(40)=input%frcor ; l(41)=input%tria ; l(42)=input%efield%dirichlet
l(43)=input%efield%l_dirichlet_coeff
......@@ -84,7 +84,7 @@ 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)
obsolete%lpr=i(2) ; atoms%ntype=i(3) ; input%isec1=i(6)
atoms%ntype=i(3) ; input%isec1=i(6)
!
CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
rdum=aMix_VHSE( r(27) ); rdum=omega_VHSE( r(28) )
......@@ -99,14 +99,14 @@ CONTAINS
input%efield%l_dirichlet_coeff = l(43)
sym%symor=l(39) ; input%frcor=l(40) ; input%tria=l(41) ; input%efield%dirichlet = l(42)
input%sso_opt(2)=l(36) ; obsolete%pot8=l(37) ; input%efield%l_segmented=l(38)
obsolete%eig66(1)=l(33) ; obsolete%eig66(2)=l(34) ; input%sso_opt(1)=l(35)
input%sso_opt(1)=l(35)
oneD%odd%d1=l(29) ; jij%l_J=l(30) ; jij%l_disp=l(31) ; input%ctail=l(32)
noco%l_noco=l(25) ; noco%l_ss=l(26) ; noco%l_mperp=l(27) ; noco%l_constr=l(28)
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) ; obsolete%l_f2u=l(19) ; obsolete%l_u2f=l(20)
banddos%dos=l(11) ; banddos%vacdos=l(13) ; input%integ=l(14) ; sliceplot%iplot=l(15)
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) ; obsolete%form66=l(2) ; 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)
input%efield%l_segmented = l(38) ; sym%symor=l(39); input%efield%dirichlet = l(40)
input%efield%l_dirichlet_coeff = l(41)
!
......
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