mirror of https://gitlab.com/QEF/q-e.git
53 lines
1.2 KiB
Fortran
53 lines
1.2 KiB
Fortran
!
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!-----------------------------------------------------------------------
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subroutine drhodv(nu_i)
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!-----------------------------------------------------------------------
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!
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! calculate the electronic term <psi|dv|dpsi> of the dynamical matrix
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!
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#include "machine.h"
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use pwcom
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use cgcom
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implicit none
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integer :: nu_i
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!
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integer :: nu_j, ibnd, kpoint
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real(kind=DP) :: dynel(nmodes), work(nbnd)
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!
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call start_clock('drhodv')
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!
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call setv(nmodes,0.d0,dynel,1)
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kpoint = 1
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! do kpoint=1,nks
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!
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!** calculate the dynamical matrix (<DeltaV*psi(ion)|\DeltaPsi(ion)>)
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!
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do nu_j = 1,nmodes
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!
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! DeltaV*psi(ion) for mode nu_j is recalculated
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!
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call dvpsi_kb(kpoint,nu_j)
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!
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! this is the real part of <DeltaV*Psi(ion)|DeltaPsi(ion)>
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!
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call pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work)
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do ibnd = 1,nbnd
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dynel(nu_j) = dynel(nu_j) + 2.0*wk(kpoint)*work(ibnd)
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end do
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end do
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#ifdef PARA
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call reduce(nmodes,dynel)
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#endif
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!
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! NB this must be done only at the end of the calculation!
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!
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do nu_j = 1,nmodes
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dyn(nu_i,nu_j) = - (dyn(nu_i,nu_j)+dynel(nu_j))
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end do
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!
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call stop_clock('drhodv')
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!
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return
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end subroutine drhodv
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