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fleur
Commit 12c8019f authored by Gregor Michalicek's avatar Gregor Michalicek
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Initial commit of xml input file generator. 

Besides the conventional input, the new inpgen now also generates an
inp.xml file containing all required data to start a calculation. The
commit also includes additional command line parameters for inpgen:

   "-explicit": This writes k-points, symmetry operations, and the Bravais
                matrix explicitly into the inp.xml file.
   "-noXML":    This switches of the generation of the inp.xml file.
parent 6b2d091c
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Showing with 769 additions and 46 deletions
cmake/Files_and_Targets.txt
View file @ 12c8019f
......@@ -37,12 +37,14 @@ inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f i
inpgen/bravais_symm.f inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f
inpgen/closure.f inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f
global/hybridmix.f io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
global/sort.f
global/sort.f init/kptgen_hybrid.f init/od_kptsgen.f init/bravais.f init/divi.f init/brzone.f
init/kptmop.f init/kpttet.f init/bandstr1.F init/ordstar.f init/fulstar.f init/kprep.f
init/tetcon.f init/kvecon.f
)
set(inpgen_F90 io/xsf_io.f90
global/types.F90 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 io/rw_inp.f90 juDFT/juDFT.F90
juDFT/stop.F90 juDFT/time.F90 juDFT/init.F90)
juDFT/stop.F90 juDFT/time.F90 juDFT/init.F90 io/w_inpXML.f90 init/julia.f90)
set(fleur_SRC ${fleur_F90} ${fleur_F77})
......
global/types.F90
View file @ 12c8019f
......@@ -246,9 +246,10 @@
TYPE t_kpts
!no
INTEGER ::nkpts
INTEGER ::nkpt
INTEGER ::nkptd
INTEGER :: nkpts
INTEGER :: nkpt
INTEGER :: nkptd
LOGICAL :: l_gamma
INTEGER :: nmop(3) !<number of k-points in 3 directions
!(3,nkpts) k-vectors internal units
REAL,ALLOCATABLE ::bk(:,:)
......
init/dimen7.F90
View file @ 12c8019f
......@@ -331,7 +331,7 @@
sym%nop2=1
CALL julia(&
& sym,cell,input,noco,banddos,&
& kpts,.false.)
& kpts,.false.,.FALSE.)
sym%nop=n1
sym%nop2=n2
ELSE IF(l_gamma .and. banddos%ndir .eq. 0) THEN
......@@ -341,7 +341,7 @@
ELSE
CALL julia(&
& sym,cell,input,noco,banddos,&
& kpts,.false.)
& kpts,.false.,.FALSE.)
ENDIF
ELSE
CALL od_kptsgen (kpts%nkpt)
......@@ -381,7 +381,7 @@
noco%l_soc=.false.
CALL julia(&
& sym,cell,input,noco,banddos,&
& kpts,.true.)
& kpts,.true.,.FALSE.)
noco%l_ss=l_tmp(1); noco%l_soc=l_tmp(2)
ENDIF
......
init/julia.f90
View file @ 12c8019f
......@@ -3,7 +3,7 @@
CONTAINS
SUBROUTINE julia(&
& sym,cell,input,noco,banddos,&
& kpts,l_q)
& kpts,l_q,l_fillArrays)
!----------------------------------------------------------------------+
! Generate a k-point file with approx. nkpt k-pts or a Monkhorst-Pack |
! set with nmod(i) divisions in i=x,y,z direction. Interface to kptmop |
......@@ -27,7 +27,7 @@
TYPE(t_banddos),INTENT(IN) :: banddos
TYPE(t_kpts),INTENT(INOUT) :: kpts
LOGICAL, INTENT (IN) :: l_q
LOGICAL, INTENT (IN) :: l_q, l_fillArrays
INTEGER, PARAMETER :: nop48 = 48
INTEGER, PARAMETER :: mface = 51
......@@ -103,6 +103,7 @@
! oblique = p-monoclinic ( 1+2 axis ) 6/1
!
!------------------------------------------------------------
IF(l_q) THEN
trias=input%tria
input%tria=.false.
......@@ -246,6 +247,7 @@
ndiv3 = 6*(mkpt+1)
ALLOCATE (vkxyz(3,mkpt),wghtkp(mkpt) )
ALLOCATE ( voltet(ndiv3),vktet(3,mkpt),ntetra(4,ndiv3) )
vkxyz = 0.0
CALL kpttet(&
& iofile,ibfile,iokpt,&
& kpri,ktest,kmidtet,mkpt,ndiv3,&
......@@ -269,6 +271,7 @@
& kpts%nkpt,cell%bmat,input%film,sym%nop,sym%nop2,&
& kpts%nmop)
ENDIF
!
! Now calculate Monkhorst-Pack k-points:
!
......@@ -282,6 +285,7 @@
IF (.not.input%film) mkpt = mkpt*kpts%nmop(3)
ENDIF
ALLOCATE (vkxyz(3,mkpt),wghtkp(mkpt) )
vkxyz = 0.0
CALL kptmop(&
& iofile,iokpt,kpri,ktest,&
......@@ -292,6 +296,7 @@
& kpts%nkpt,divis,vkxyz,nkstar,wghtkp)
ENDIF
!
idivis(1) = int(divis(1))
idivis(2) = int(divis(2))
......@@ -332,29 +337,47 @@
8050 FORMAT (2(f14.10,1x),f14.10)
!
! write k-points file
! write k-points file or write data into arrays
!
OPEN (41,file='kpts',form='formatted',status='new')
IF (input%film) THEN
WRITE (41,FMT=8110) kpts%nkpt,real(idiv),.false.
DO j=kpts%nkpt,1,-1
WRITE (41,FMT=8040) (vkxyz(i,j),i=1,2),wghtkp(j)
ENDDO
IF (l_fillArrays) THEN
IF (ALLOCATED(kpts%bk)) THEN
DEALLOCATE(kpts%bk)
END IF
IF (ALLOCATED(kpts%weight)) THEN
DEALLOCATE(kpts%weight)
END IF
ALLOCATE(kpts%bk(3,kpts%nkpt),kpts%weight(kpts%nkpt))
DO j = 1, kpts%nkpt
kpts%bk(1,j) = vkxyz(1,j) / real(idiv)
kpts%bk(2,j) = vkxyz(2,j) / real(idiv)
kpts%bk(3,j) = vkxyz(3,j) / real(idiv)
kpts%weight(j) = wghtkp(j)
END DO
ELSE
WRITE (41,FMT=8100) kpts%nkpt,real(idiv)
DO j = 1, kpts%nkpt
WRITE (41,FMT=8040) (vkxyz(i,j),i=1,3),wghtkp(j)
ENDDO
IF (input%tria.AND.random) THEN
WRITE (41,'(i5)') ntet
WRITE (41,'(4(4i6,4x))') ((ntetra(i,j),i=1,4),j=1,ntet)
WRITE (41,'(4f20.13)') (ABS(voltet(j)),j=1,ntet)
ENDIF
OPEN (41,file='kpts',form='formatted',status='new')
IF (input%film) THEN
WRITE (41,FMT=8110) kpts%nkpt,real(idiv),.false.
DO j=kpts%nkpt,1,-1
WRITE (41,FMT=8040) (vkxyz(i,j),i=1,2),wghtkp(j)
END DO
ELSE
WRITE (41,FMT=8100) kpts%nkpt,real(idiv)
DO j = 1, kpts%nkpt
WRITE (41,FMT=8040) (vkxyz(i,j),i=1,3),wghtkp(j)
END DO
IF (input%tria.AND.random) THEN
WRITE (41,'(i5)') ntet
WRITE (41,'(4(4i6,4x))') ((ntetra(i,j),i=1,4),j=1,ntet)
WRITE (41,'(4f20.13)') (ABS(voltet(j)),j=1,ntet)
END IF
END IF
8100 FORMAT (i5,f20.10)
8110 FORMAT (i5,f20.10,3x,l1)
8040 FORMAT (4f10.5)
CLOSE (41)
END IF
8100 FORMAT (i5,f20.10)
8110 FORMAT (i5,f20.10,3x,l1)
8040 FORMAT (4f10.5)
CLOSE (41)
DEALLOCATE ( vkxyz,wghtkp )
IF (input%tria.AND..not.input%film) DEALLOCATE ( voltet,vktet,ntetra )
......
inpgen/inpgen.f90
View file @ 12c8019f
......@@ -20,11 +20,11 @@ PROGRAM inpgen
IMPLICIT NONE
INTEGER natmax,nop48,nline,natin,ngen,i,j
INTEGER nops,no3,no2,na
INTEGER nops,no3,no2,na,numSpecies
INTEGER infh,errfh,bfh,warnfh,symfh,dbgfh,outfh,dispfh
LOGICAL cal_symm,checkinp
LOGICAL cal_symm,checkinp,newSpecies
LOGICAL cartesian,oldfleur,l_hyb ,inistop
REAL aa
REAL aa
REAL a1(3),a2(3),a3(3),scale(3),factor(3)
INTEGER, ALLOCATABLE :: mmrot(:,:,:)
......@@ -32,6 +32,7 @@ PROGRAM inpgen
REAL, ALLOCATABLE :: idlist(:)
INTEGER, ALLOCATABLE :: ntyrep(:) ! these variables are allocated with
INTEGER, ALLOCATABLE :: natype(:),natrep(:),natmap(:) ! or 'nat'
INTEGER, ALLOCATABLE :: speciesRepAtomType(:),atomTypeSpecies(:)
INTEGER, PARAMETER :: xl_buffer=16384 ! maximum length of read record
CHARACTER(len=xl_buffer) :: buffer
......@@ -48,7 +49,7 @@ PROGRAM inpgen
TYPE(t_vacuum) :: vacuum
nop48 = 48
natmax = 5999
natmax = 9999
ngen = 0
infh = 5
errfh = 6 ; warnfh = 6 ; dbgfh = 6 ; outfh = 6
......@@ -146,7 +147,7 @@ PROGRAM inpgen
DO i=1,atoms%nat
atoms%pos(:,i) = matmul( cell%amat , atoms%taual(:,i) )
ENDDO
DEALLOCATE ( ntyrep, natype, natrep, atomid )
!
! --> write a file 'sym.out' with accepted symmetry operations
!
......@@ -157,15 +158,42 @@ PROGRAM inpgen
& 'W',symfh,symfn,nops,cell%bmat,&
& sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
ALLOCATE (atomTypeSpecies(atoms%ntype))
ALLOCATE (speciesRepAtomType(atoms%nat))
numSpecies = 0
speciesRepAtomType = -1
atomTypeSpecies = -1
DO i = 1, atoms%nat
newSpecies = .TRUE.
DO j = 1, i-1
IF(atomid(i).EQ.atomid(j)) THEN
newSpecies = .FALSE.
atomTypeSpecies(natype(i)) = atomTypeSpecies(natype(j))
EXIT
END IF
END DO
IF(newSpecies) THEN
numSpecies = numSpecies + 1
speciesRepAtomType(numSpecies) = natype(i)
atomTypeSpecies(natype(i)) = numSpecies
END IF
END DO
!
! --> set defaults for FLEUR inp-file
!
ALLOCATE ( atoms%rmt(atoms%ntype) )
atoms%nlod=9 ! This fixed dimensioning might have to be made more dynamical!
CALL set_inp(&
& infh,nline,xl_buffer,buffer,l_hyb,&
& atoms,sym,cell,title,idlist,&
& input,vacuum,noco,&
& atomTypeSpecies,speciesRepAtomType,&
& a1,a2,a3)
DEALLOCATE (atomTypeSpecies,speciesRepAtomType)
DEALLOCATE ( ntyrep, natype, natrep, atomid )
!
! --> Structure in povray or xsf-format
!
......
inpgen/set_inp.f90
View file @ 12c8019f
......@@ -10,14 +10,22 @@
& infh,nline,xl_buffer,buffer,l_hyb,&
& atoms,sym,cell,title,idlist,&
& input,vacuum,noco,&
& atomTypeSpecies,speciesRepAtomType,&
& a1,a2,a3)
USE m_chkmt
USE m_constants, ONLY : namat_const
USE m_constants
USE m_atominput
USE m_lapwinput
USE m_rwinp
USE m_winpXML
USE m_types
USE m_juDFT_init
USE m_julia
USE m_kptgen_hybrid
USE m_od_kptsgen
USE m_inv3
IMPLICIT NONE
TYPE(t_input),INTENT(INOUT) :: input
TYPE(t_vacuum),INTENT(INOUT) :: vacuum
......@@ -28,14 +36,16 @@
INTEGER, INTENT (IN) :: infh,xl_buffer
INTEGER, INTENT (INOUT) :: nline
INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
INTEGER, INTENT (IN) :: speciesRepAtomType(atoms%nat)
CHARACTER(len=xl_buffer) :: buffer
LOGICAL, INTENT (IN) :: l_hyb
REAL, INTENT (IN) :: idlist(:)
REAL, INTENT (INOUT) :: a1(3),a2(3),a3(3)
CHARACTER(len=80), INTENT (IN) :: title
INTEGER nel,i,j
REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0
INTEGER nel,i,j, nkptOld
REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
LOGICAL l_test,l_gga,l_exists
REAL dx0(atoms%ntype), rmtTemp(atoms%ntype)
INTEGER div(3)
......@@ -45,6 +55,7 @@
CHARACTER(len=8) :: name(10)
CHARACTER(len=3) :: noel(atoms%ntype)
CHARACTER(len=12) :: relcor
CHARACTER(len=3) :: latnamTemp
INTEGER nu,iofile
INTEGER iggachk
INTEGER n ,iostat
......@@ -316,21 +327,85 @@
nu = 8
input%gw = 0
CALL rw_inp(&
& ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,name)
iofile = 6
OPEN (iofile,file='inp',form='formatted',status='old',position='append')
IF (kpts%nkpt == 0) THEN ! set some defaults for the k-points
IF (input%film) THEN
cell%area = cell%omtil / vacuum%dvac
kpts%nkpt = nint((3600/cell%area)/sym%nop2)
ELSE
kpts%nkpt = nint((216000/cell%omtil)/sym%nop)
kpts%nkpt = nint((216000/cell%omtil)/sym%nop)
ENDIF
ENDIF
IF(.NOT.juDFT_was_argument("-noXML")) THEN
nkptOld = kpts%nkpt
latnamTemp = cell%latnam
IF(juDFT_was_argument("-explicit")) THEN
! kpts generation
CALL inv3(cell%amat,cell%bmat,cell%omtil)
cell%bmat=tpi_const*cell%bmat
kpts%nmop(:) = div(:)
kpts%l_gamma = l_gamma
IF (.NOT.oneD%odd%d1) THEN
IF (jij%l_J) THEN
n1=sym%nop
n2=sym%nop2
sym%nop=1
sym%nop2=1
CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
sym%nop=n1
sym%nop2=n2
ELSE IF(kpts%l_gamma .and. banddos%ndir .eq. 0) THEN
STOP 'Error: No kpoint set generation for gamma=T yet!'
CALL kptgen_hybrid(kpts%nmop(1),kpts%nmop(2),kpts%nmop(3),&
kpts%nkpt,sym%invs,noco%l_soc,sym%nop,&
sym%mrot,sym%tau)
ELSE
CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
END IF
ELSE
STOP 'Error: No kpoint set generation for 1D systems yet!'
CALL od_kptsgen (kpts%nkpt)
END IF
kpts%nkpts = kpts%nkpt
ALLOCATE(kpts%wtkpt(kpts%nkpt))
sumWeight = 0.0
WRITE(*,*) 'nkpt: ', kpts%nkpt
DO i = 1, kpts%nkpt
sumWeight = sumWeight + kpts%weight(i)
END DO
DO i = 1, kpts%nkpt
kpts%weight(i) = kpts%weight(i) / sumWeight
kpts%wtkpt(i) = kpts%weight(i)
END DO
kpts%nkptd = kpts%nkpt
!set latnam to any
cell%latnam = 'any'
END IF
CALL w_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,name,&
& xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,&
& el0,ello0,evac0)
kpts%nkpt = nkptOld
cell%latnam = latnamTemp
END IF !xml output
CALL rw_inp(&
& ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,name)
iofile = 6
OPEN (iofile,file='inp',form='formatted',status='old',position='append')
IF( l_hyb ) THEN
WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma
ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN
......
io/w_inpXML.f90 0 → 100644
View file @ 12c8019f
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