mirror of https://gitlab.com/QEF/q-e.git
102 lines
3.1 KiB
Fortran
102 lines
3.1 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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PROGRAM phonon
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!-----------------------------------------------------------------------
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!! This is the main driver of the phonon code.
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!! It reads all the quantities calculated by \(\texttt{pwscf}\), it
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!! checks if some recover file is present and determines which
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!! calculation needs to be done. Finally, it calls \(\texttt{do_phonon}\)
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!! that does the loop over the q points.
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!! Presently implemented:
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!
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!! * dynamical matrix (\(q\neq 0\)) NC [4], US [4], PAW [4]
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!! * dynamical matrix (\(q=0\)) NC [5], US [5], PAW [4]
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!! * dielectric constant NC [5], US [5], PAW [3]
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!! * Born effective charges NC [5], US [5], PAW [3]
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!! * polarizability (iu) NC [2], US [2]
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!! * electron-phonon NC [3], US [3]
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!! * electro-optic NC [1]
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!! * Raman tensor NC [1]
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!
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!! NC = norm conserving pseudopotentials
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!! US = ultrasoft pseudopotentials
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!! PAW = projector augmented-wave
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!! [1] LDA,
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!! [2] [1] + GGA,
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!! [3] [2] + LSDA/sGGA,
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!! [4] [3] + Spin-orbit/nonmagnetic, non-local vdW functionals, DFT-D2
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!! [5] [4] + Spin-orbit/magnetic (experimental when available)
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!
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!! Not implemented in \(\texttt{ph.x}\):
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!! [6] [5] + constraints on the magnetization
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!! [7] Tkatchenko-Scheffler, DFT-D3
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!! [8] Hybrid and meta-GGA functionals
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!! [9] External Electric field
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!! [10] nonperiodic boundary conditions.
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!
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USE control_flags, ONLY : use_para_diag
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USE control_ph, ONLY : bands_computed, qplot
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USE check_stop, ONLY : check_stop_init
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USE ph_restart, ONLY : ph_writefile
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USE environment, ONLY : environment_start
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USE mp_global, ONLY : mp_startup
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! YAMBO >
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USE YAMBO, ONLY : elph_yambo,dvscf_yambo
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! YAMBO <
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!
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IMPLICIT NONE
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!
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INTEGER :: iq, ierr
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LOGICAL :: do_band, do_iq
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CHARACTER (LEN=9) :: code = 'PHONON'
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CHARACTER (LEN=256) :: auxdyn
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!
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! Initialize MPI, clocks, print initial messages
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!
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CALL mp_startup ( start_images=.true., images_only=.true. )
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CALL environment_start ( code )
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!
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! ... and begin with the initialization part
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!
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CALL phq_readin()
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!
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CALL check_stop_init()
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!
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! ... Checking the status of the calculation and if necessary initialize
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! ... the q mesh
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!
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CALL check_initial_status(auxdyn)
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!
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! ... Do the loop over the q points and irreps.
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!
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CALL do_phonon(auxdyn)
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!
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! reset the status of the recover files
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!
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CALL ph_writefile('status_ph',1,0,ierr)
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!
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! YAMBO >
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IF (.not.elph_yambo.and..not.dvscf_yambo) then
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! YAMBO <
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!
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IF (qplot) CALL write_qplot_data(auxdyn)
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!
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IF (bands_computed) CALL print_clock_pw()
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!
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! YAMBO >
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ENDIF
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! YAMBO <
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!
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IF ( use_para_diag ) CALL laxlib_end()
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CALL stop_smoothly_ph( .TRUE. )
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!
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STOP
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!
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END PROGRAM phonon
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