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fleur
Commit 73245850 authored by Daniel Wortmann's avatar Daniel Wortmann
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Bugfixes (Also removed some obsolete stuff, i.e. pot8 u2f,fu2 )

parent 7ee29506
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Showing with 43 additions and 79 deletions
init/dimen7.F90
View file @ 73245850
......@@ -104,7 +104,7 @@
& noel(atoms%ntype),vacuum%izlay(vacuum%layerd,2),atoms%ncst(atoms%ntype),atoms%lnonsph(atoms%ntype),&
& atoms%taual(3,atoms%nat),atoms%pos(3,atoms%nat),&
& atoms%nz(atoms%ntype),atoms%relax(3,atoms%ntype),&
& atoms%l_geo(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype),&
& atoms%l_geo(atoms%ntype),noco%theta(1),noco%phi(1),noco%alph(atoms%ntype),noco%beta(atoms%ntype),&
& atoms%lda_u(atoms%ntype),noco%l_relax(atoms%ntype),jij%l_magn(atoms%ntype),jij%M(atoms%ntype),&
& jij%magtype(atoms%ntype),jij%nmagtype(atoms%ntype),noco%b_con(2,atoms%ntype),&
& sphhar%clnu(1,1,1),sphhar%nlh(1),sphhar%llh(1,1),sphhar%nmem(1,1),sphhar%mlh(1,1,1),&
......
init/init_hybrid.f90
View file @ 73245850
......@@ -10,7 +10,6 @@
& CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
& calledby ="fleur")
IF (.NOT. obsolete%pot8) STOP 'Choose pot8=T'
!calculate whole Brilloun zone
CALL gen_bz(kpts,sym)
CALL gen_map(&
......
init/postprocessInput.F90
View file @ 73245850
......@@ -256,8 +256,6 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
dimension%nvd = 0 ; dimension%nv2d = 0
stars%kq1_fft = 0 ; stars%kq2_fft = 0 ; stars%kq3_fft = 0
obsolete%l_u2f = .FALSE.
obsolete%l_f2u = .FALSE.
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
cell%bbmat=matmul(cell%bmat,transpose(cell%bmat))
jij%nqpt=1
......@@ -547,7 +545,7 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
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.&
(input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
(input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
IF (.NOT.l_opti) THEN
! The following call to inpeig should not be required.
......
inpgen/set_inp.f90
View file @ 73245850
......@@ -140,8 +140,6 @@
sym%namgrp= 'any '
banddos%dos = .false. ; input%secvar = .false.
input%vchk = .false. ; input%cdinf = .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.
......@@ -553,7 +551,6 @@
! Changes for hybrid functionals
input%strho = .false. ; input%isec1 = 999
namex = 'hse '
obsolete%pot8 = .true.
input%frcor = .true. ; input%ctail = .false. ; atoms%l_geo = .false.
input%itmax = 15 ; input%maxiter = 25 ; input%imix = 17
CALL rw_inp(&
......
io/calculator.f
View file @ 73245850
......@@ -711,23 +711,24 @@
END FUNCTION
!>
FUNCTION evaluateList(s)result(array)
SUBROUTINE evaluateList(array,s)
IMPLICIT NONE
REAL,ALLOCATABLE ::array(:)
CHARACTER(len=*),INTENT(inout)::s
REAL,ALLOCATABLE,INTENT(INOUT) ::array(:)
CHARACTER(len=*),INTENT(inout) ::s
REAL :: tmp(10)
INTEGER :: n
n=0
DO WHILE(LEN(s)>1)
DO WHILE(LEN_TRIM(ADJUSTL(s))>1)
n=n+1
if (n>10) call judft_error("List too long",
+ calledby="calculator")
tmp(n)=evaluatefirst(s)
END DO
if (allocated(array)) deallocate(array)
ALLOCATE(array(n))
array=tmp(:n)
END FUNCTION
END SUBROUTINE
!<-- F: evaluateFirst(string)
......
io/r_inpXML.F90
View file @ 73245850
......@@ -509,9 +509,9 @@ SUBROUTINE r_inpXML(&
IF (numberNodes.EQ.1) THEN
valueString=xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@theta')
noco%theta=evaluateList(valueString)
CALL evaluateList(noco%theta,valueString)
valueString=xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@phi')
noco%phi=evaluateList(valueString)
CALL evaluateList(noco%phi,valueString)
noco%l_soc = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_soc'))
noco%l_spav = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spav'))
IF (SIZE(noco%theta).NE.SIZE(noco%phi)) CALL judft_error("Inequal length of list for soc-angles")
......@@ -604,13 +604,11 @@ SUBROUTINE r_inpXML(&
numberNodes = xmlGetNumberOfNodes(xPathA)
input%gw = 0
obsolete%pot8 = .FALSE.
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'))
input%isec1 = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@isec1'))
input%secvar = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@secvar'))
END IF
......
io/rw_inp.f90
View file @ 73245850
......@@ -459,29 +459,26 @@
ENDIF !
input%gw = 0
READ (UNIT=5,FMT=7220,END=99,ERR=7215)&
& input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
7215 IF(input%strho) input%gw=0
& input%vchk,input%cdinf,ldum,input%gw,input%gw_neigd
if (ldum) call judft_error("pot8 not longer supported")
7215 IF(input%strho) input%gw=0
if (ldum) call judft_error("pot8 not longer supported")
IF(input%gw.eq.2 .OR. l_hyb) THEN
IF(ldum) CALL juDFT_error&
& ("Remove fl7para before run with gw = 2!",calledby&
& ="rw_inp")
IF(input%gw_neigd==0) CALL juDFT_error("No numbands-value given."&
& ,calledby ="rw_inp")
IF(.not.obsolete%pot8) CALL juDFT_error("pot8 must be set if gw = 2!"&
& ,calledby ="rw_inp")
ELSE
INQUIRE(file='QGpsi',exist=ldum)
IF(ldum) CALL juDFT_error&
& ("QGpsi exists but gw /= 2 in inp.",calledby ="rw_inp")
ENDIF
IF(input%gw.eq.3) THEN
IF(.not.obsolete%pot8) CALL juDFT_error("pot8 must be set if gw = 3!"&
& ,calledby ="rw_inp")
END IF
BACKSPACE(5) ! Make sure that input%vchk,input%cdinf,obsolete%pot8 are all given.
READ (UNIT=5,FMT=7220,END=99,ERR=99) input%vchk,input%cdinf,obsolete%pot8 !
WRITE (6,9120) input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
READ (UNIT=5,FMT=7220,END=99,ERR=99) input%vchk,input%cdinf,ldum
if (ldum) call judft_error("pot8 not longer supported")
WRITE (6,9120) input%vchk,input%cdinf,.false.,input%gw,input%gw_neigd
7220 FORMAT (5x,l1,1x,6x,l1,1x,5x,l1,1x,3x,i1,1x,9x,i4)
!
DO i=1,100 ; line(i:i)=' ' ; ENDDO
......@@ -526,17 +523,17 @@
READ(5,fmt='(A)',END=99,ERR=99) line
BACKSPACE(5)
IF (line(9:10)=='pi') THEN
READ(5,fmt='(f8.4)') noco%theta
READ(5,fmt='(f8.4)') noco%theta(1)
noco%theta= noco%theta*4.*ATAN(1.)
ELSE
READ(5,fmt='(f10.6)',END=99,ERR=99) noco%theta
READ(5,fmt='(f10.6)',END=99,ERR=99) noco%theta(1)
ENDIF
BACKSPACE(5)
IF (line(19:20)=='pi') THEN
READ(5,fmt='(10x,f8.4)',END=99,ERR=99) noco%phi
READ(5,fmt='(10x,f8.4)',END=99,ERR=99) noco%phi(1)
noco%phi= noco%phi*4.*ATAN(1.)
ELSE
READ(5,fmt='(10x,f10.6)',END=99,ERR=99) noco%phi
READ(5,fmt='(10x,f10.6)',END=99,ERR=99) noco%phi(1)
ENDIF
IF ( line(30:34)=='spav=' ) THEN
BACKSPACE(5)
......@@ -544,21 +541,19 @@
ELSE
noco%l_spav= .false.
ENDIF
IF ( line(37:40)=='off=' ) THEN
BACKSPACE(5)
chform= '(40x,l1,1x,'//chntype//'a1)'
CALL judft_error("soc_opt no longer supported")
ENDIF
!!$ IF ( line(37:40)=='off=' ) THEN
!!$ BACKSPACE(5)
!!$ chform= '(40x,l1,1x,'//chntype//'a1)'
!!$ CALL judft_error("soc_opt no longer supported")
!!$ ENDIF
obsolete%l_u2f=.false.
obsolete%l_f2u=.false.
READ (UNIT=5,FMT=8050,END=99,ERR=99)&
& input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u
& input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel
input%coretail_lmax=99
BACKSPACE(5)
READ (UNIT=5,fmt='(A)') line
input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )
WRITE (6,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u,input%l_bmt
WRITE (6,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel
8050 FORMAT (6x,l1,7x,l1,7x,l1,6x,l1,7x,i1,5x,l1,5x,l1)
! check if itmax consists of 2 or 3 digits
......@@ -876,7 +871,7 @@
IF ((xcpot%gmaxxc.LE.0).OR.(xcpot%gmaxxc.GT.stars%gmax)) xcpot%gmaxxc=stars%gmax
WRITE (5,9110) stars%gmax,xcpot%gmaxxc
9110 FORMAT (2f10.6)
WRITE (5,9120) input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
WRITE (5,9120) input%vchk,input%cdinf,.false.,input%gw,input%gw_neigd
9120 FORMAT ('vchk=',l1,',cdinf=',l1,',pot8=',l1,',gw=',i1,&
& ',numbands=',i4)
WRITE (5,9130) 0,.false.,input%l_f,input%eonly
......@@ -901,7 +896,7 @@
WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
WRITE (5,9160) input%gauss,input%delgau,input%tria
9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1)
WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u,input%l_bmt
WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel
9170 FORMAT ('frcor=',l1,',slice=',l1,',ctail=',l1,',disp=',&
& l1,',kcrel=',i1,',u2f=',l1,',f2u=',l1,',bmt=',l1)
WRITE (5,9180) input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
......
io/w_inpXML.f90
View file @ 73245850
......@@ -222,9 +222,9 @@ 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" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F" />
180 FORMAT(' <expertModes gw="',i0,'" pot8="',l1,'" isec1="',i0,'" secvar="',l1,'"/>')
WRITE (fileNum,180) input%gw,obsolete%pot8,input%isec1,input%secvar
! <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
! <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,'"/>')
......
main/fleur.F90
View file @ 73245850
......@@ -208,7 +208,6 @@ CONTAINS
IF (input%alpha.LT.10.0) THEN
IF (it.GT.1) THEN
obsolete%pot8 = .FALSE.
input%alpha = input%alpha - NINT(input%alpha)
END IF
......@@ -220,8 +219,7 @@ CONTAINS
WRITE (16,FMT=8100) it
8100 FORMAT (/,10x,' it= ',i5)
IF (.NOT.obsolete%pot8) THEN
! ----> potential generator
!
!---> pk non-collinear
......@@ -239,7 +237,6 @@ CONTAINS
reap=.NOT.obsolete%disp
input%total = .TRUE.
ENDIF!(obsolete%pot8)
ENDIF !mpi%irank.eq.0
#ifdef CPP_MPI
CALL MPI_BCAST(input%total,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
......@@ -299,7 +296,6 @@ CONTAINS
END IF
!---< gwf
IF (.NOT.obsolete%pot8) THEN
CALL timestart("generation of potential")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul)
......@@ -324,8 +320,7 @@ CONTAINS
!
!+t3e
ENDIF ! .not.obsolete%pot8
#ifdef CPP_MPI
......
main/fleur_init.F90
View file @ 73245850
......@@ -160,6 +160,8 @@
sliceplot%nnne = 0
IF (input%l_inpXML) THEN
ALLOCATE(noco%theta(1),noco%phi(1))
ALLOCATE(noel(1))
IF (mpi%irank.EQ.0) THEN
WRITE (6,*) 'XML code path used: Calculation parameters are stored in out.xml'
......@@ -222,6 +224,7 @@
jij%nmagn=1
jij%mtypes=1
jij%phnd=1
ALLOCATE(noco%theta(1),noco%phi(1))
!--- J>
CALL dimens(mpi,input,sym,stars,atoms,sphhar,DIMENSION,vacuum,&
......@@ -328,7 +331,7 @@
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.&
& (input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
& (input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
!
namex=xcpot%get_name()
......@@ -682,7 +685,6 @@
! & CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
! & calledby ="fleur")
! IF (.NOT. obsolete%pot8) STOP 'Choose pot8=T'
!calculate whole Brilloun zone
!CALL gen_bz(kpts,sym)
CALL gen_map(&
......
main/optional.F90
View file @ 73245850
......@@ -61,8 +61,6 @@ CONTAINS
USE m_cdnsp
USE m_flipcdn
USE m_cdn_io
USE m_f2u
USE m_u2f
USE m_types
IMPLICIT NONE
! ..
......@@ -108,7 +106,7 @@ CONTAINS
! --->generate starting charge density
!
strho=input%strho
IF (.NOT.(strho.OR.obsolete%l_f2u.OR.obsolete%l_u2f.OR.sliceplot%iplot)) THEN
IF (.NOT.(strho.OR.sliceplot%iplot)) THEN
archiveType = CDN_ARCHIVE_TYPE_CDN1_const
IF (noco%l_noco) THEN
archiveType = CDN_ARCHIVE_TYPE_NOCO_const
......@@ -152,22 +150,8 @@ CONTAINS
CALL timestop('optional: flip magnetic moments')
END IF
IF (obsolete%l_u2f) THEN
CALL timestart('optional: conversion to formatted')
CALL u2f(stars,input,atoms,sphhar,vacuum,cell,sym,noco%l_noco)
!
CALL timestop('optional: conversion to formatted')
ENDIF
IF (obsolete%l_f2u) THEN
CALL timestart('optional: conversion to unformatted')
CALL f2u(stars,input,atoms,sphhar,vacuum,cell,sym,noco%l_noco)
!
CALL timestop('optional: conversion to unformatted')
ENDIF
IF (input%l_bmt) THEN
CALL bmt(stars,input,noco,atoms,sphhar,vacuum,cell,sym,oneD)
ENDIF
......
optional/CMakeLists.txt
View file @ 73245850
......@@ -5,11 +5,9 @@ set(fleur_F90 ${fleur_F90}
optional/atom2.f90
optional/bmt.f90
optional/cdnsp.f90
optional/f2u.f90
optional/flipcdn.f90
optional/outcdn.f90
optional/pldngen.f90
optional/plotdop.f90
optional/stden.f90
optional/u2f.f90
)
types/types_misc.F90
View file @ 73245850
......@@ -592,9 +592,6 @@ MODULE m_types_misc
INTEGER:: ndvgrd
REAL :: chng
LOGICAL :: lwb
LOGICAL:: l_u2f
LOGICAL:: l_f2u
LOGICAL :: pot8
END TYPE t_obsolete
......
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