mirror of https://gitlab.com/QEF/q-e.git
47 lines
1.3 KiB
Fortran
47 lines
1.3 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_ramtns( iudyn, ramtns )
|
|
!-----------------------------------------------------------------------
|
|
!! Write Raman tensor (\(D\chi/d\tau\) in \(A^2\)) to \(\text{iudyn}\).
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE constants, ONLY : fpi, BOHR_RADIUS_ANGS
|
|
USE cell_base, ONLY : omega
|
|
USE ions_base, ONLY : nat
|
|
USE control_ph, ONLY : xmldyn
|
|
!
|
|
implicit none
|
|
!
|
|
integer, intent(in) :: iudyn
|
|
!! unit
|
|
real(DP), intent(in) :: ramtns(3,3,3,nat)
|
|
!! the Raman tensor
|
|
!
|
|
! ... local variables
|
|
!
|
|
integer :: na, ic, jc, kc
|
|
! counters
|
|
real (DP), parameter :: convfact = BOHR_RADIUS_ANGS**2
|
|
! conversion factor from au^2 to A^2
|
|
!
|
|
! write raman tensor (D chi/d tau in A^2) to iudyn
|
|
!
|
|
IF (xmldyn) RETURN
|
|
write(iudyn,'(/5x,"Raman tensor (A^2)",/)')
|
|
do na = 1, nat
|
|
do kc = 1, 3
|
|
write (iudyn,'(5x,"atom # ",i4," pol.",i3)') na, kc
|
|
write (iudyn, '(3e24.12)') ( (ramtns(ic, jc, kc, na) * &
|
|
omega/fpi*convfact, ic = 1, 3), jc = 1, 3)
|
|
enddo
|
|
enddo
|
|
|
|
return
|
|
end subroutine write_ramtns
|