engyknk.f90

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! Copyright (C) 2020 J. K. Dewhurst and S. Sharma.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
subroutine engyknk(ik,kmat,evecsv,evecsvt)
use modmain
use modtddft
implicit none
! arguments
integer, intent(in) :: ik
complex(8), intent(in) :: kmat(nstsv,nstsv)
complex(8), intent(in) :: evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv)
! local variables
integer ist
real(8) wo,t1
! allocatable arrays
complex(8), allocatable :: a(:,:),b(:,:)
! external functions
real(8), external :: ddot
allocate(a(nstsv,nstsv),b(nstsv,nstsv))
! form the kinetic operator matrix elements in the first-variational basis
call zgemm('N','C',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsv,nstsv,zzero,a,nstsv)
call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,a,nstsv,zzero,b,nstsv)
! add to the kinetic energy
call zgemm('N','N',nstsv,nstsv,nstsv,zone,b,nstsv,evecsvt,nstsv,zzero,a,nstsv)
do ist=1,nstsv
  wo=occsv(ist,ik)
  if (abs(wo) < epsocc) cycle
  wo=wo*wkpt(ik)
  t1=ddot(2*nstsv,evecsvt(:,ist),1,a(:,ist),1)
!$OMP ATOMIC
  engykn=engykn+wo*t1
end do
deallocate(a,b)
end subroutine