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! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
!BOP
! !ROUTINE: linengy
! !INTERFACE:
subroutine linengy
! !USES:
use modmain
use modmpi
use modomp
! !DESCRIPTION:
! Calculates the new linearisation energies for both the APW and local-orbital
! radial functions. See the routine {\tt findband}.
!
! !REVISION HISTORY:
! Created May 2003 (JKD)
!EOP
!BOC
implicit none
! local variables
logical fnd
integer is,ia,ja,ias,jas
integer nr,nri,iro,i0,i1
integer l,io,jo,ilo,nnf,nthd
! automatic arrays
real(8) vr(nrmtmax)
nnf=0
! begin loops over atoms and species
call holdthd(natmtot,nthd)
!$OMP PARALLEL DO DEFAULT(SHARED) &
!$OMP PRIVATE(vr,is,ia,nr,nri,iro,i0,i1) &
!$OMP PRIVATE(l,io,jo,fnd,ilo,ja,jas) &
!$OMP REDUCTION(+:nnf) &
!$OMP SCHEDULE(DYNAMIC) &
!$OMP NUM_THREADS(nthd)
do ias=1,natmtot
is=idxis(ias)
ia=idxia(ias)
! perform calculation for only the first equivalent atom
if (.not.tfeqat(ia,is)) cycle
nr=nrmt(is)
nri=nrmti(is)
iro=nri+1
i1=lmmaxi*(nri-1)+1
vr(1:nri)=vsmt(1:i1:lmmaxi,ias)*y00
i0=i1+lmmaxi
i1=lmmaxo*(nr-iro)+i0
vr(iro:nr)=vsmt(i0:i1:lmmaxo,ias)*y00
!-----------------------!
! APW functions !
!-----------------------!
do l=0,lmaxapw
do io=1,apword(l,is)
if (apwve(io,l,is)) then
! check if previous radial functions have same default energies
do jo=1,io-1
if (apwve(jo,l,is)) then
if (abs(apwe0(io,l,is)-apwe0(jo,l,is)) < 1.d-4) then
apwe(io,l,ias)=apwe(jo,l,ias)
goto 10
end if
end if
end do
! find the band energy starting from default
apwe(io,l,ias)=apwe0(io,l,is)
call findband(solsc,l,nr,rlmt(:,1,is),vr,epsband,demaxbnd, &
apwe(io,l,ias),fnd)
if (.not.fnd) nnf=nnf+1
else
! set linearisation energy automatically
if (autolinengy) apwe(io,l,ias)=efermi+dlefe
end if
10 continue
end do
end do
!---------------------------------!
! local-orbital functions !
!---------------------------------!
do ilo=1,nlorb(is)
do io=1,lorbord(ilo,is)
if (lorbve(io,ilo,is)) then
! check if previous radial functions have same default energies
do jo=1,io-1
if (lorbve(jo,ilo,is)) then
if (abs(lorbe0(io,ilo,is)-lorbe0(jo,ilo,is)) < 1.d-4) then
lorbe(io,ilo,ias)=lorbe(jo,ilo,ias)
goto 20
end if
end if
end do
l=lorbl(ilo,is)
! find the band energy starting from default
lorbe(io,ilo,ias)=lorbe0(io,ilo,is)
call findband(solsc,l,nr,rlmt(:,1,is),vr,epsband,demaxbnd, &
lorbe(io,ilo,ias),fnd)
if (.not.fnd) nnf=nnf+1
else
! set linearisation energy automatically
if (autolinengy) lorbe(io,ilo,ias)=efermi+dlefe
end if
20 continue
end do
end do
! copy to equivalent atoms
do ja=1,natoms(is)
if (eqatoms(ia,ja,is).and.(ia /= ja)) then
jas=idxas(ja,is)
do l=0,lmaxapw
do io=1,apword(l,is)
apwe(io,l,jas)=apwe(io,l,ias)
end do
end do
do ilo=1,nlorb(is)
do io=1,lorbord(ilo,is)
lorbe(io,ilo,jas)=lorbe(io,ilo,ias)
end do
end do
end if
end do
! end loop over species and atoms
end do
!$OMP END PARALLEL DO
call freethd(nthd)
if (mp_mpi.and.(nnf > 0)) then
write(*,*)
write(*,'("Warning(linengy): could not find ",I0," linearisation energies &
&in s.c. loop ",I0)') nnf,iscl
end if
end subroutine
!EOC
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