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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: eveqnfv
! !INTERFACE:
subroutine eveqnfv(nmatp,ngp,igpig,vpc,vgpc,apwalm,evalfv,evecfv)
! !USES:
use modmain
use modomp
! !INPUT/OUTPUT PARAMETERS:
! nmatp : order of overlap and Hamiltonian matrices (in,integer)
! ngp : number of G+p-vectors (in,integer)
! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax))
! vpc : p-vector in Cartesian coordinates (in,real(3))
! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,ngkmax))
! apwalm : APW matching coefficients
! (in,complex(ngkmax,apwordmax,lmmaxapw,natmtot))
! evalfv : first-variational eigenvalues (out,real(nstfv))
! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv))
! !DESCRIPTION:
! Solves the eigenvalue equation,
! $$ (H-\epsilon O)b=0, $$
! for the all the first-variational states of the input $p$-point.
!
! !REVISION HISTORY:
! Created March 2004 (JKD)
!EOP
!BOC
implicit none
! arguments
integer, intent(in) :: nmatp,ngp,igpig(ngkmax)
real(8), intent(in) :: vpc(3),vgpc(3,ngkmax)
complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)
real(8), intent(out) :: evalfv(nstfv)
complex(8), intent(out) :: evecfv(nmatmax,nstfv)
! local variables
integer nthd
real(8) ts0,ts1
! allocatable arrays
complex(8), allocatable :: h(:,:),o(:,:)
!-----------------------------------------------!
! Hamiltonian and overlap matrix set up !
!-----------------------------------------------!
call timesec(ts0)
allocate(h(nmatp,nmatp),o(nmatp,nmatp))
call holdthd(2,nthd)
!$OMP PARALLEL SECTIONS DEFAULT(SHARED) &
!$OMP NUM_THREADS(nthd)
!$OMP SECTION
! Hamiltonian
call hmlfv(nmatp,ngp,igpig,vgpc,apwalm,h)
!$OMP SECTION
! overlap
call olpfv(nmatp,ngp,igpig,apwalm,o)
!$OMP END PARALLEL SECTIONS
call freethd(nthd)
call timesec(ts1)
!$OMP ATOMIC
timemat=timemat+ts1-ts0
!---------------------------------------!
! solve the eigenvalue equation !
!---------------------------------------!
if (tefvr) then
! system has inversion symmetry: use real symmetric matrix eigen solver
call eveqnfvr(nmatp,ngp,vpc,h,o,evalfv,evecfv)
else
! no inversion symmetry: use complex Hermitian matrix eigen solver
call eveqnfvz(nmatp,h,o,evalfv,evecfv)
end if
deallocate(h,o)
end subroutine
!EOC
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