mirror of https://gitlab.com/QEF/q-e.git
146 lines
6.5 KiB
Fortran
146 lines
6.5 KiB
Fortran
!
|
|
! Copyright (C) 2001-2009 Quantum ESPRESSO 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 phq_recover
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This subroutine tests if a xml restart file exists with the
|
|
! information of where the code stopped and, if appropriate the
|
|
! partial dynamical matrix and the partial effective charges.
|
|
! if (rec_code>2) done_irr, comp_irr
|
|
! info on calculated irreps - overrides initialization in phq_setup.
|
|
! The xml file is in the
|
|
! directory _phprefix.phsave. The xml file contains
|
|
! where_rec a string with information of the point where the calculation
|
|
! stopped
|
|
! rec_code_read where_rec status description
|
|
!
|
|
! -1000 Nothing has been read. There is no recover file.
|
|
! -40 phq_setup Only the displacements u have been read from file
|
|
! -30 phq_init u and dyn(0) read from file
|
|
! -25 not active yet. Restart in solve_e_fpol
|
|
! -20 solve_e all previous. Stopped within solve_e. There
|
|
! should be a recover file.
|
|
! -10 solve_e2 epsilon and zstareu are available if requested.
|
|
! Stopped within solve_e2. There should be a
|
|
! recover file.
|
|
! 2 phescf all previous, raman tenson and elop tensor are
|
|
! available if required.
|
|
! 10 solve_linter all previous. Stopped within solve linter.
|
|
! There should be a recover file.
|
|
! 20 phqscf all previous dyn_rec(irr) and zstarue0(irr) are
|
|
! available.
|
|
! 30 dynmatrix all previous, dyn and zstarue are available.
|
|
|
|
!
|
|
! The logic of the phonon code recover is the following:
|
|
! The recover variable is read from input and never changed. If it is
|
|
! false it disables completely the recover.
|
|
! The control of the code is given by the arrays:
|
|
! comp_iq, done_iq : for each q point if it has to be calculated or
|
|
! if it is already available. These are calculated
|
|
! only once by check_initial_status or read from file
|
|
! by the same routine.
|
|
! comp_irr, done_irr : for each irreducible representation if it has
|
|
! to be calculated or if it is already calculated.
|
|
! The latter variables are valid only for the current
|
|
! q and are calculated in phq_setup and modified here
|
|
! if something is on the file.
|
|
! epsil, done_epsil, zeu, done_zeu, zue, done_zue, lraman, done_lraman,
|
|
! elop, done_elop ... control the electric field calculations. These are
|
|
! set by prepare_q, or read from file by phq_setup.
|
|
!
|
|
! The position where the code stopped is in the variable rec_code_read
|
|
! defined above. This variable allows to exit from a routine if the quantity
|
|
! calculated by this routine is already saved on file.
|
|
! It is the responsibility of the routine (not of the calling code)
|
|
! to known if it has to make the calculation or just exit because the
|
|
! value of rec_code_read is too high.
|
|
!
|
|
! if rec_code_read = (-25), -20, -10, 10
|
|
! It is expected that an unformatted recover file exists.
|
|
! The following data are in the
|
|
! unformatted file and are read by
|
|
! routines solve_e (-20), solve_e2 (-10), solve_linter (10):
|
|
! iter, dr2, convt
|
|
! info on status of linear-response calculation for a given irrep.
|
|
! dvscfin
|
|
! self-consistent potential for current iteration and irrep
|
|
! if (okpaw) dbecsum
|
|
! the change of the D coefficients calculated so far.
|
|
! if (okvan) int1, int2, int3
|
|
! arrays used with US potentials : int1 and int2 calculated in dvanqq,
|
|
! int3 calculatec in newdq (depends upon self-consistency)
|
|
!
|
|
! rec_code_read is valid only for the first q. For the following q
|
|
! it is reset to -1000 in clean_pw_ph. So the recover file allows to
|
|
! restart only the current q. However information on other q could
|
|
! be available in the directory phsave, so this routine reads the
|
|
! appropriate files and reset comp_irr and done_irr if appropriate.
|
|
!
|
|
! NB: The restart of the electron-phonon part is not available yet.
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE io_global, ONLY : stdout
|
|
USE ph_restart, ONLY : ph_readfile
|
|
USE control_ph, ONLY : epsil, rec_code_read, all_done, where_rec,&
|
|
zeu, done_epsil, done_zeu, ext_recover, recover
|
|
USE partial, ONLY : comp_irr, done_irr
|
|
USE modes, ONLY : nirr
|
|
USE ramanm, ONLY : lraman, elop, done_lraman, done_elop
|
|
|
|
!
|
|
implicit none
|
|
!
|
|
integer :: irr, ierr
|
|
! counter on representations
|
|
! error code
|
|
logical :: exst
|
|
character(len=256) :: filename
|
|
|
|
IF (recover) THEN
|
|
CALL ph_readfile('data',ierr)
|
|
IF (rec_code_read==-40) THEN
|
|
WRITE( stdout, '(/,4x," Modes are read from file ")')
|
|
ELSEIF (rec_code_read==-20) THEN
|
|
WRITE( stdout, '(/,4x," Restart in Electric Field calculation")')
|
|
ELSEIF (rec_code_read==-10) then
|
|
WRITE( stdout, '(/,4x," Restart in Raman calculation")')
|
|
ELSEIF (rec_code_read==2) THEN
|
|
WRITE( stdout, '(/,4x," Restart after Electric Field calculation")')
|
|
ELSEIF (rec_code_read==10.OR.rec_code_read==20) then
|
|
WRITE( stdout, '(/,4x," Restart in Phonon calculation")')
|
|
ELSEIF (rec_code_read==30) then
|
|
WRITE( stdout, '(/,4x," Restart after Phonon calculation")')
|
|
ELSE
|
|
call errore ('phq_recover', 'wrong restart data file', -1)
|
|
ierr=1
|
|
ENDIF
|
|
ENDIF
|
|
!
|
|
ext_recover = ext_recover .AND. ierr==0
|
|
!
|
|
! The case in which everything has been already calculated and we just
|
|
! recollect all the results must be treated in a special way (it does
|
|
! not require any initialization).
|
|
! We check here if everything has been done
|
|
!
|
|
all_done=.true.
|
|
DO irr = 1, nirr
|
|
IF ( (comp_irr (irr) == 1) .AND. (done_irr (irr) == 0) ) all_done=.false.
|
|
ENDDO
|
|
IF (rec_code_read < 2) THEN
|
|
IF (epsil.AND..NOT.done_epsil) all_done=.FALSE.
|
|
IF (zeu.AND..NOT.done_zeu) all_done=.FALSE.
|
|
IF (lraman.AND..NOT.done_lraman) all_done=.FALSE.
|
|
IF (elop.AND..NOT.done_elop) all_done=.FALSE.
|
|
END IF
|
|
|
|
RETURN
|
|
END SUBROUTINE phq_recover
|