mirror of https://gitlab.com/QEF/q-e.git
56 lines
1.4 KiB
Fortran
56 lines
1.4 KiB
Fortran
!
|
|
! Copyright (C) 2003 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine dynmat_init
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! Calculate part of the terms appearing in the dynamical matrix
|
|
!
|
|
#include "f_defs.h"
|
|
USE ions_base, ONLY : ntyp => nsp, nat, ityp, zv, tau
|
|
use pwcom
|
|
use cgcom
|
|
implicit none
|
|
real(DP), allocatable:: dyn0(:,:),dyn1(:,:), dyncc(:,:)
|
|
integer :: i,j, na,nb
|
|
!
|
|
call start_clock('dynmat_init')
|
|
!
|
|
allocate ( dyn0 ( 3*nat, nmodes))
|
|
allocate ( dyn1 ( 3*nat, nmodes))
|
|
allocate ( dyncc( 3*nat, nmodes))
|
|
!
|
|
! first electronic contribution arising from the term <psi|d2v|psi>
|
|
!
|
|
call rhod2vkb(dyn0)
|
|
!
|
|
! ionic contribution
|
|
!
|
|
call d2ion (nat,ntyp,ityp,zv,tau,alat,omega, &
|
|
at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn1)
|
|
!
|
|
! core-correction contribution
|
|
!
|
|
call dynmatcc(dyncc)
|
|
!
|
|
do j=1,nmodes
|
|
do i=1,3*nat
|
|
dyn(i,j)=dyn0(i,j)+dyn1(i,j)+dyncc(i,j)
|
|
end do
|
|
end do
|
|
!
|
|
deallocate(dyncc)
|
|
deallocate(dyn1 )
|
|
deallocate(dyn0 )
|
|
!
|
|
call stop_clock('dynmat_init')
|
|
!
|
|
return
|
|
end subroutine dynmat_init
|