Commit 31e2f064 authored by Gregor Michalicek's avatar Gregor Michalicek

Reintroduced generation of enpara file by inpgen

The enpara file with integer energy parameters is now generated
iff inpgen is invoked with the command line flag "-genEnpara"
parent 7b393007
This diff is collapsed.
......@@ -61,7 +61,7 @@
INTEGER iggachk
INTEGER n ,iostat, errorStatus
REAL scale,scpos ,zc
REAL el0(0:3,atoms%ntype),ello0(atoms%nlod,atoms%ntype),evac0(2)
REAL ello0(atoms%nlod,atoms%ntype),evac0(2)
TYPE(t_banddos)::banddos
TYPE(t_obsolete)::obsolete
......@@ -72,6 +72,7 @@
TYPE(t_hybrid)::hybrid
TYPE(t_xcpot)::xcpot
TYPE(t_kpts)::kpts
TYPE(t_enpara)::enpara
!-odim
!+odim
......@@ -202,12 +203,21 @@
stars%gmax = 3.0 * kmax ; xcpot%gmaxxc = 2.5 * kmax ; input%rkmax = kmax
atoms%lnonsph(:) = min( max( (atoms%lmax(:)-2),3 ), 8 )
ALLOCATE (enpara%el0(0:3,atoms%ntype,input%jspins))
ALLOCATE (enpara%evac0(2,input%jspins))
ALLOCATE (enpara%lchange(0:3,atoms%ntype,input%jspins))
ALLOCATE (enpara%lchg_v(2,input%jspins))
ALLOCATE (enpara%skiplo(atoms%ntype,input%jspins))
ALLOCATE (enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
ALLOCATE (enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
ALLOCATE (enpara%enmix(input%jspins))
CALL atom_input(&
& infh,atoms%ntype,atoms%zatom,xl_buffer,buffer,atoms%nlod,&
& input%jspins,input%film,atoms%neq,idlist,xmlCoreRefOccs,&
& nline,atoms%jri,atoms%lmax,atoms%lnonsph,atoms%ncst,atoms%rmt,atoms%dx,atoms%bmu,&
& infh,xl_buffer,buffer,&
& input%jspins,input%film,idlist,xmlCoreRefOccs,&
& nline,&
& xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,&
& atoms%nlo,atoms%llo,nel,el0,ello0,evac0)
& nel,atoms,enpara)
input%zelec = nel
......@@ -407,12 +417,15 @@
& noel,namex,relcor,a1,a2,a3,scale,dtild,name,&
& xmlCoreStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,&
& el0,ello0,evac0)
& enpara%el0(:,:,1),enpara%ello0(:,:,1),enpara%evac0(:,1))
kpts%nkpt = nkptOld
cell%latnam = latnamTemp
END IF !xml output
DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
CALL rw_inp(&
& ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
......
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