mirror of https://gitlab.com/QEF/q-e.git
The main loop over q in the phonon code moved to a separate subroutine that
can be called by other external drivers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10672 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso
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@ -60,6 +60,7 @@ dfile_autoname.o \
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dfile_star.o \
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dgradcorr.o \
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dielec.o \
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do_phonon.o \
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drho.o \
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drhodv.o \
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drhodvloc.o \
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@ -0,0 +1,116 @@
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!
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! Copyright (C) 2001-2013 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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SUBROUTINE do_phonon(auxdyn)
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!-----------------------------------------------------------------------
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!
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! ... This is the main driver of the phonon code.
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! ... It assumes that the preparatory stuff has been already done.
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! ... When the code calls this routine it has already read input
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! ... decided which irreducible representations have to be calculated
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! ... and it has set the variables that decide which work this routine
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! ... will do. The parallel stuff has been already setup by the calling
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! ... codes. This routine makes the two loops over
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! ... the q points and the irreps and does only the calculations
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! ... that have been decided by the driver routine.
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! ... At a generic q, if necessary it recalculates the band structure
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! ... calling pwscf again.
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! ... Then it can calculate the response to an atomic displacement,
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! ... the dynamical matrix at that q, and the electron-phonon
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! ... interaction at that q. At q=0 it can calculate the linear response
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! ... to an electric field perturbation and hence the dielectric
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! ... constant, the Born effective charges and the polarizability
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! ... at imaginary frequencies.
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! ... At q=0, from the second order response to an electric field,
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! ... it can calculate also the electro-optic and the raman tensors.
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!
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USE disp, ONLY : nqs
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USE control_ph, ONLY : epsil, trans, qplot, only_init, &
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only_wfc
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USE el_phon, ONLY : elph, elph_mat, elph_simple
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IMPLICIT NONE
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!
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CHARACTER (LEN=256), INTENT(IN) :: auxdyn
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INTEGER :: iq
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LOGICAL :: do_band, do_iq, setup_pw
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!
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DO iq = 1, nqs
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!
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CALL prepare_q(auxdyn, do_band, do_iq, setup_pw, iq)
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!
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! If this q is not done in this run, cycle
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!
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IF (.NOT.do_iq) CYCLE
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!
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! If necessary the bands are recalculated
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!
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IF (setup_pw) CALL run_nscf(do_band, iq)
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!
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! If only_wfc=.TRUE. the code computes only the wavefunctions
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!
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IF (only_wfc) GOTO 100
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!
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! Initialize the quantities which do not depend on
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! the linear response of the system
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!
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CALL initialize_ph()
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!
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! electric field perturbation
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!
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IF (epsil) CALL phescf()
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!
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! IF only_init is .true. the code computes only the
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! initialization parts.
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!
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IF (only_init) GOTO 100
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!
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! phonon perturbation
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!
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IF ( trans ) THEN
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!
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CALL phqscf()
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CALL dynmatrix_new(iq)
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!
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END IF
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!
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CALL rotate_dvscf_star(iq)
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!
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! electron-phonon interaction
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!
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IF ( elph ) THEN
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!
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IF ( .NOT. trans ) THEN
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!
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CALL dvanqq()
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IF ( elph_mat ) THEN
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CALL ep_matrix_element_wannier()
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ELSE
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CALL elphon()
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END IF
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!
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END IF
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!
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IF ( elph_mat ) THEN
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CALL elphsum_wannier(iq)
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ELSEIF( elph_simple ) THEN
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CALL elphsum_simple()
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ELSE
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CALL elphsum()
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END IF
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!
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END IF
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!
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! ... cleanup of the variables for the next q point
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!
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100 CALL clean_pw_ph(iq)
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!
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END DO
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END SUBROUTINE do_phonon
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@ -12,17 +12,8 @@ PROGRAM phonon
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! ... This is the main driver of the phonon code.
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! ... It reads all the quantities calculated by pwscf, it
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! ... checks if some recover file is present and determines
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! ... which calculation needs to be done. Finally, it makes
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! ... a loop over the q points. At a generic q, if necessary it
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! ... recalculates the band structure calling pwscf again.
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! ... Then it can calculate the response to an atomic displacement,
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! ... the dynamical matrix at that q, and the electron-phonon
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! ... interaction at that q. At q=0 it can calculate the linear response
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! ... to an electric field perturbation and hence the dielectric
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! ... constant, the Born effective charges and the polarizability
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! ... at imaginary frequencies.
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! ... At q=0, from the second order response to an electric field,
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! ... it can calculate also the electro-optic and the raman tensors.
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! ... which calculation needs to be done. Finally, it calls do_phonon
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! ... that does the loop over the q points.
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! ... Presently implemented:
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! ... dynamical matrix (q/=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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@ -49,14 +40,10 @@ PROGRAM phonon
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! [9] ? + External Electric field
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! [10] ? + nonperiodic boundary conditions.
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USE disp, ONLY : nqs
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USE control_ph, ONLY : epsil, trans, bands_computed, qplot, only_init, &
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only_wfc
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USE el_phon, ONLY : elph, elph_mat, elph_simple
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USE output, ONLY : fildrho
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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 mp_global, ONLY: mp_startup, nimage
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USE mp_global, ONLY : mp_startup
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USE environment, ONLY : environment_start
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!
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@ -83,76 +70,9 @@ PROGRAM phonon
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!
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CALL check_initial_status(auxdyn)
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!
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DO iq = 1, nqs
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! ... Do the loop over the q points and irreps.
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!
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CALL prepare_q(auxdyn, do_band, do_iq, setup_pw, iq)
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!
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! If this q is not done in this run, cycle
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!
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IF (.NOT.do_iq) CYCLE
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!
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! If necessary the bands are recalculated
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!
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IF (setup_pw) CALL run_nscf(do_band, iq)
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!
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! If only_wfc=.TRUE. the code computes only the wavefunctions
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!
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IF (only_wfc) GOTO 100
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!
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! Initialize the quantities which do not depend on
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! the linear response of the system
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!
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CALL initialize_ph()
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!
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! electric field perturbation
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!
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IF (epsil) CALL phescf()
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!
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! IF only_init is .true. the code computes only the initialization parts.
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!
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IF (only_init) GOTO 100
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!
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! phonon perturbation
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!
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IF ( trans ) THEN
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!
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CALL phqscf()
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CALL dynmatrix_new(iq)
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!
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END IF
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!
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call rotate_dvscf_star(iq)
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!
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! electron-phonon interaction
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!
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IF ( elph ) THEN
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!
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IF ( .NOT. trans ) THEN
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!
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CALL dvanqq()
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IF ( elph_mat ) then
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call ep_matrix_element_wannier()
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ELSE
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CALL elphon()
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END IF
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!
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END IF
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!
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IF ( elph_mat ) then
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call elphsum_wannier(iq)
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ELSEIF( elph_simple ) then
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CALL elphsum_simple()
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ELSE
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CALL elphsum()
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END IF
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!
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END IF
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!
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! ... cleanup of the variables for the next q point
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!
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100 CALL clean_pw_ph(iq)
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!
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END DO
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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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