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fleur
Commit 18169e7a authored by Gregor Michalicek's avatar Gregor Michalicek
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Implementation of basic Wannier input in inp.xml 

...still buggy and very incomplete.

The new test does not pass yet but it might already work.
parent 238fc39a
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Showing with 1723 additions and 106 deletions
eigen_soc/alineso.F90
View file @ 18169e7a
......@@ -59,7 +59,7 @@ CONTAINS
INTEGER i,i1 ,j,jsp,jsp1,k,ne,nn,nn1,nrec,info
INTEGER idim_c,idim_r,jsp2,nbas,j1
CHARACTER vectors
LOGICAL l_file,l_socvec,l_qsgw,l_open,l_real
LOGICAL l_socvec,l_qsgw,l_open,l_real
INTEGER irec,irecl_qsgw
COMPLEX cdum
! ..
......@@ -316,14 +316,13 @@ else
! i +
! reorder new e.w. in 2x2 spin space : zhelp(,1),zhelp(,2)
!
INQUIRE (file='wann_inp',exist=l_file)
DO i1 = 1,2
jsp = i1
jsp2= i1
IF (input%jspins.EQ.1) jsp = 1
IF (input%jspins.EQ.1 .AND..NOT.(l_file.OR.l_socvec)) jsp2=1
IF (input%jspins.EQ.1 .AND..NOT.(input%l_wann.OR.l_socvec)) jsp2=1
IF (i1.EQ.1) nn = 0
IF (i1.EQ.2) nn = nsz(1)
......
eigen_soc/eigenso.F90
View file @ 18169e7a
......@@ -51,7 +51,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER i,j,nk,jspin,n ,l
INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
LOGICAL l_file,l_socvec !,l_all
LOGICAL l_socvec !,l_all
INTEGER wannierspin
TYPE(t_enpara) :: enpara
TYPE(t_usdus):: usdus
......@@ -90,8 +90,7 @@ CONTAINS
enpara%evac0(2,DIMENSION%jspd),enpara%ello0(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
enpara%el0(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd))
INQUIRE (file='wann_inp',exist=l_file)
IF (l_file.OR.l_socvec) THEN
IF (input%l_wann.OR.l_socvec) THEN
wannierspin = 2
ELSE
wannierspin = input%jspins
......
init/kpoints.f90
View file @ 18169e7a
......@@ -39,23 +39,35 @@ contains
kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
END IF
IF (input%l_wann) THEN
IF (kpts%specificationType.NE.2) THEN
CALL juDFT_error('l_wann only with kPointMesh', calledby = 'kpoints')
END IF
END IF
IF (.NOT.l_kpts) THEN
IF (.NOT.oneD%odd%d1) THEN
IF (jij%l_J) THEN
IF (input%l_wann) THEN
sym_hlp=sym
sym_hlp%nop=1
sym_hlp%nop2=1
CALL kptgen_hybrid(kpts,sym_hlp%invs,noco%l_soc,sym_hlp%nop,sym_hlp%mrot,sym_hlp%tau)
ELSE IF ((jij%l_J)) THEN
sym_hlp=sym
sym_hlp%nop=1
sym_hlp%nop2=1
CALL julia(sym_hlp,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
ELSE IF(kpts%l_gamma .and. banddos%ndir .eq. 0) THEN
ELSE IF (kpts%l_gamma.and.(banddos%ndir.eq.0)) THEN
CALL kptgen_hybrid(kpts,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 juDFT_error('Error: No kpoint set generation for 1D systems yet!', calledby = 'kpoints')
CALL od_kptsgen (kpts%nkpt)
END IF
END IF
!Rescale weights and kpoints
kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
......@@ -63,7 +75,5 @@ contains
kpts%posScale = 1.0
IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
end subroutine kpoints
end module m_kpoints
io/r_inpXML.F90
View file @ 18169e7a
......@@ -1877,13 +1877,14 @@ SUBROUTINE r_inpXML(&
ELSE
wann%band_max(2) = wann%band_max(1)
END IF
wann%l_byindex = .TRUE.
END IF
xPathA = '/fleurInput/output/wannier/jobList'
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
xPathA = 'normalize-space(/fleurInput/output/wannier/jobList/text())[1]'
xPathA = '/fleurInput/output/wannier/jobList/text()'
! Note: At the moment only 255 characters for the text in this node. Maybe this is not enough.
valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))
......
main/fleur.F90
View file @ 18169e7a
......@@ -109,7 +109,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER:: eig_id, archiveType
INTEGER:: n,it,ithf,pc
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont,l_qfix, l_error
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont,l_qfix, l_error, l_wann_inp
REAL :: fermiEnergyTemp, fix
!--- J<
INTEGER :: phn
......@@ -152,11 +152,11 @@ CONTAINS
!+Wannier
input%l_wann = .FALSE.
INQUIRE (file='wann_inp',exist=input%l_wann)
INQUIRE (file='wann_inp',exist=l_wann_inp)
input%l_wann = input%l_wann.OR.l_wann_inp
IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
CALL wann_optional(input,atoms,sym,cell,oneD,noco,wann)
CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
END IF
IF (wann%l_gwf) input%itmax = 1
......@@ -559,10 +559,8 @@ CONTAINS
! ----> charge density
!
!+Wannier functions
input%l_wann = .FALSE.
INQUIRE (file='wann_inp',exist=input%l_wann)
IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
CALL wannier(DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,&
wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
eig_idList,(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
END IF
......
main/fleur_init.F90
View file @ 18169e7a
......@@ -137,6 +137,7 @@
ENDIF
ENDIF
input%l_wann = .FALSE.
CALL initWannierDefaults(wann)
input%minDistance = 0.0
......@@ -574,17 +575,8 @@
END IF
! Initializations for Wannier functions (start)
wann%l_ms=.false.
wann%l_sgwf=.false.
wann%l_socgwf=.false.
wann%l_gwf=.false.
wann%l_bs_comf=.false. !.true.
wann%scale_param = 1.0
wann%aux_latt_const = 8.0!5.5!5.45886450 !5.98136400 !8.0725882513951497 !5.4170 !1.0
wann%param_file='qpts'
wann%l_dim=.false.
IF (mpi%irank.EQ.0) THEN
#ifdef CPP_WANN
#ifdef CPP_WANN
INQUIRE(FILE='plotbscomf',EXIST=wann%l_bs_comf)
WRITE(*,*)'l_bs_comf=',wann%l_bs_comf
WRITE(*,*) 'Logical variables for wannier functions to be read in!!'
......
tests/CMakeLists.txt
View file @ 18169e7a
......@@ -17,8 +17,8 @@ endif()
#Add Wannier tests if fleur is compiled with Wannier support
if (${FLEUR_USE_WANN})
set(Testdirs ${Testdirs} Cwann)
set(ParTestdirs ${ParTestdirs} Cwann)
set(Testdirs ${Testdirs} Cwann CwannXML)
set(ParTestdirs ${ParTestdirs} Cwann CwannXML)
endif()
#The serial tests
......
tests/tests/CwannXML/files/inp.xml 0 → 100644
View file @ 18169e7a
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<comment>
unnamed project
</comment>
<calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.79155315" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="3" gamma="F">
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
</calculationSetup>
<cell>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
</symmetryOperations>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 3.3710000000 3.3710000000</row-1>
<row-2>3.3710000000 .0000000000 3.3710000000</row-2>
<row-3>3.3710000000 3.3710000000 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="C-1">
<relPos label=" 1">-1.000/8.000 -1.000/8.000 -1.000/8.000</relPos>
<relPos label=" 2">1.000/8.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="F" relaxXYZ="FFT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/CwannXML/files/wann_inp-1.xml 0 → 100644
View file @ 18169e7a
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<comment>
unnamed project
</comment>
<calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.79155315" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="2" ny="2" nz="2" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
</calculationSetup>
<cell>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
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