mirror of https://gitlab.com/QEF/q-e.git
54 lines
1.6 KiB
Fortran
54 lines
1.6 KiB
Fortran
!
|
|
! Copyright (C) 2001 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 write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn)
|
|
!-----------------------------------------------------------------------
|
|
!! Write effective charges and dielectric tensor on output.
|
|
!
|
|
USE kinds, only : DP
|
|
USE control_ph, ONLY : xmldyn
|
|
USE io_global, ONLY : ionode
|
|
!
|
|
implicit none
|
|
!
|
|
integer :: iudyn
|
|
!! input: unit number
|
|
integer :: nat
|
|
!! input: number of atom in the unit cell
|
|
real(DP) :: zstareu(3,3,nat)
|
|
!! the effective charges
|
|
real(DP) :: epsilon(3,3)
|
|
!! the dielectric tensor
|
|
!
|
|
! ... local variables
|
|
!
|
|
integer :: na, icar, jcar
|
|
! counter on atoms
|
|
! cartesian coordinate counters
|
|
!
|
|
! write dielectric tensor and Z(E,Us) effective charges on iudyn
|
|
!
|
|
IF (.NOT.xmldyn.AND.ionode) THEN
|
|
write (iudyn, '(/,5x,"Dielectric Tensor:",/)')
|
|
write (iudyn, '(3f24.12)') ((epsilon(icar,jcar), jcar=1,3), icar=1,3)
|
|
write (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)')
|
|
do na = 1, nat
|
|
write (iudyn, '(5x,"atom # ",i4)') na
|
|
write (iudyn, '(3f24.12)') ((zstareu(icar,jcar,na), jcar=1,3), icar=1,3)
|
|
enddo
|
|
ENDIF
|
|
!
|
|
! write dielectric tensor and Z(E,Us) effective charges on standard output
|
|
!
|
|
CALL summarize_epsilon()
|
|
|
|
CALL summarize_zeu()
|
|
|
|
return
|
|
end subroutine write_epsilon_and_zeu
|