mirror of https://gitlab.com/QEF/q-e.git
92 lines
2.2 KiB
Fortran
92 lines
2.2 KiB
Fortran
!
|
|
! Copyright (C) 2001-2003 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 .
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
program phonon
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This is the main driver of the phonon program. It controls
|
|
! the initialization routines and the self-consistent cycle.
|
|
! At the end of the self-consistent run the dynamical matrix is
|
|
! computed. In the case q=0 the dielectric constant and the effective
|
|
! charges are computed.
|
|
!
|
|
USE io_global, ONLY : stdout
|
|
use pwcom
|
|
USE kinds, only : DP
|
|
use phcom
|
|
use io_files
|
|
use global_version
|
|
implicit none
|
|
|
|
character (len=9) :: cdate, ctime, code = 'PHONON'
|
|
|
|
external date_and_tim
|
|
! call sigcatch( )
|
|
! use ".false." to disable all clocks except the total cpu time clock
|
|
! use ".true." to enable clocks
|
|
! call init_clocks (.false.)
|
|
|
|
call init_clocks (.true.)
|
|
call start_clock ('PHONON')
|
|
gamma_only = .false.
|
|
call startup (nd_nmbr, code, version_number)
|
|
WRITE( stdout, '(/5x,"Ultrasoft (Vanderbilt) Pseudopotentials")')
|
|
!
|
|
! and begin with the initialization part
|
|
!
|
|
call phq_readin
|
|
|
|
call allocate_phq
|
|
call phq_setup
|
|
call phq_recover
|
|
call phq_summary
|
|
|
|
call openfilq
|
|
|
|
call phq_init
|
|
call show_memory ()
|
|
|
|
call print_clock ('PHONON')
|
|
if (epsil.and.irr0.le.0) then
|
|
|
|
WRITE( stdout, '(/,5x," Computing electric fields")')
|
|
|
|
call solve_e
|
|
if (convt) then
|
|
!
|
|
! calculate the dielectric tensor epsilon
|
|
!
|
|
call dielec
|
|
!
|
|
! calculate the effective charges Z(E,Us) (E=scf,Us=bare)
|
|
!
|
|
call zstar_eu
|
|
if (fildrho.ne.' ') call punch_plot_e
|
|
else
|
|
call stop_ph (.false.)
|
|
endif
|
|
|
|
endif
|
|
|
|
if (trans.and.irr0.le.0) call dynmat0
|
|
if (trans) then
|
|
call phqscf
|
|
call dynmatrix
|
|
if (fildrho.ne.' ') call punch_plot_ph
|
|
endif
|
|
if (elph) then
|
|
if (.not.trans) then
|
|
call dvanqq
|
|
call elphon
|
|
end if
|
|
call elphsum
|
|
endif
|
|
call stop_ph (.true.)
|
|
end program phonon
|