mirror of https://gitlab.com/QEF/q-e.git
214 lines
6.8 KiB
Fortran
214 lines
6.8 KiB
Fortran
!
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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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!
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!----------------------------------------------------------------------------
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SUBROUTINE openfilq()
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!----------------------------------------------------------------------------
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!
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! ... This subroutine opens all the files necessary for the phononq
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! ... calculation.
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : io_level, modenum
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USE units_ph, ONLY : iubar, iucom, iudvkb3, &
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iudrhous, iuebar, iudrho, iudyn, iudvscf, &
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lrbar, lrcom, lrdvkb3, &
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lrdrhous, lrebar, lrdrho
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USE units_lr, ONLY : iuwfc, lrwfc, iudwf, lrdwf
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! USE io_files, ONLY : tmp_dir
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USE control_ph, ONLY : epsil, zue, ext_recover, trans, &
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tmp_dir_ph, start_irr, last_irr
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USE save_ph, ONLY : tmp_dir_save
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USE output, ONLY : fildyn, fildvscf
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USE wvfct, ONLY : nbnd, npwx
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USE lsda_mod, ONLY : nspin
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USE uspp, ONLY : nkb, okvan
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USE io_files, ONLY : prefix,tmp_dir, diropn
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USE noncollin_module, ONLY : npol, nspin_mag
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USE mp_pools, ONLY : me_pool
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USE io_global, ONLY : ionode
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USE ramanm, ONLY: lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2
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USE wannier_gw, ONLY : l_head
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USE fft_base, ONLY : dfftp, dffts
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USE buffers, ONLY : open_buffer
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USE control_lr, ONLY : lgamma
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!
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IMPLICIT NONE
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!
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INTEGER :: ios
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! integer variable for I/O control
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CHARACTER (len=256) :: filint
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! the name of the file
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LOGICAL :: exst, exst_mem
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! logical variable to check file existe
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!
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REAL(DP) :: edum(1,1), wdum(1,1)
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INTEGER :: ndr, ierr
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!
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!
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IF (LEN_TRIM(prefix) == 0) CALL errore ('openfilq', 'wrong prefix', 1)
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!
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! There are six direct access files to be opened in the tmp area
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!
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! The file with the wavefunctions. In the lgamma case reads those
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! written by pw.x. In the other cases those calculated by ph.x
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!
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tmp_dir=tmp_dir_ph
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IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save
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! iuwfc = 20
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! lrwfc = 2 * nbnd * npwx * npol
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! CALL diropn (iuwfc, 'wfc', lrwfc, exst)
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iuwfc = 20
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lrwfc = nbnd * npwx * npol
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CALL open_buffer (iuwfc, 'wfc', lrwfc, io_level, exst_mem, exst, tmp_dir)
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IF (.NOT.exst.AND..NOT.exst_mem) THEN
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CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc not found', 1)
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END IF
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! IF (.NOT.exst) THEN
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! CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc not found', 1)
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! END IF
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!
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! From now on all files are written with the _ph prefix
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!
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tmp_dir=tmp_dir_ph
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!
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! The file with deltaV_{bare} * psi
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!
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! iubar = 21
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! lrbar = 2 * nbnd * npwx * npol
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! CALL diropn (iubar, 'bar', lrbar, exst)
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! IF (ext_recover.AND..NOT.exst) &
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! CALL errore ('openfilq','file '//trim(prefix)//'.bar not found', 1)
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iubar = 21
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lrbar = nbnd * npwx * npol
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CALL open_buffer (iubar, 'bar', lrbar, io_level, exst_mem, exst, tmp_dir)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq','file '//trim(prefix)//'.bar not found', 1)
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!
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! The file with the solution delta psi
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!
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! iudwf = 22
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! lrdwf = 2 * nbnd * npwx * npol
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! CALL diropn (iudwf, 'dwf', lrdwf, exst)
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! IF (ext_recover.AND..NOT.exst) &
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! CALL errore ('openfilq','file '//trim(prefix)//'.dwf not found', 1)
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iudwf = 22
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lrdwf = nbnd * npwx * npol
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CALL open_buffer (iudwf, 'dwf', lrdwf, io_level, exst_mem, exst, tmp_dir)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq','file '//trim(prefix)//'.dwf not found', 1)
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!
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! open a file with the static change of the charge
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!
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IF (okvan) THEN
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iudrhous = 25
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lrdrhous = 2 * dfftp%nnr * nspin_mag
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CALL diropn (iudrhous, 'prd', lrdrhous, exst)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq','file '//trim(prefix)//'.prd not found', 1)
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ENDIF
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!
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! Optional file(s) containing Delta\rho (opened and written in solve_e
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! and solve_linter). Used for third-order calculations.
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!
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iudrho = 23
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lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin_mag
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!
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!
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! a formatted file which contains the dynamical matrix in cartesian
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! coordinates is opened in the current directory
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! ... by the first node only, other nodes write on unit 6 (i.e./dev/null
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! exception: electron-phonon calculation from saved data
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! (iudyn is read, not written, by all nodes)
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!
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IF ( ( .NOT. ionode ) .AND. (trans) ) THEN
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iudyn = 6
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GOTO 400
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ENDIF
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IF ((trans.AND.(start_irr/=0.OR.last_irr/=0))) THEN
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iudyn = 26
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OPEN (unit=iudyn, file=fildyn, status='unknown', err=100, iostat=ios)
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100 CALL errore ('openfilq', 'opening file'//fildyn, ABS (ios) )
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REWIND (iudyn)
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ENDIF
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!
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! An optional file for electron-phonon calculations containing deltaVscf
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!
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400 IF (fildvscf.NE.' ') THEN
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iudvscf = 27
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IF ( me_pool == 0 ) THEN
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CALL diropn (iudvscf, fildvscf, lrdrho, exst)
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END IF
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END IF
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!
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! In the USPP case we need two files for the Commutator, the first is
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! given by filbar and a second which just contains P_c x |psi>,
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! which is required for the calculation of the Born effective carges
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!
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IF (okvan .AND. (epsil .OR. zue .OR. l_head)) THEN
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iucom = 28
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lrcom = 2 * nbnd * npwx * npol
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CALL diropn (iucom, 'com', lrcom, exst)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq', 'file '//trim(prefix)//'.com not found', 1)
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!
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! In the USPP case we also need a file in order to store derivatives
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! of kb projectors
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!
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iudvkb3 = 29
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lrdvkb3 = 2 * npwx * nkb * 3
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CALL diropn (iudvkb3, 'dvkb3', lrdvkb3, exst)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq', 'file '//trim(prefix)//'.dvkb3 not found', 1)
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ENDIF
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IF (epsil .OR. zue .OR. l_head) THEN
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! iuebar = 30
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! lrebar = 2 * nbnd * npwx * npol
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! CALL diropn (iuebar, 'ebar', lrebar, exst)
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! IF (ext_recover.AND..NOT.exst) &
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! CALL errore ('openfilq','file '//trim(prefix)//'.ebar not found', 1)
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iuebar = 30
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lrebar = nbnd * npwx * npol
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CALL open_buffer (iuebar, 'ebar', lrebar, io_level, exst_mem, exst, tmp_dir)
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IF (ext_recover.AND..NOT.exst) &
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CALL errore ('openfilq','file '//trim(prefix)//'.ebar not found', 1)
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ENDIF
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!
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! files used by raman calculation
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!
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IF (lraman .OR.elop) THEN
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iuchf = 31
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lrchf = 2 * nbnd * npwx * npol
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CALL diropn (iuchf, 'cwf', lrchf, exst)
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iud2w = 32
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lrd2w = 2 * nbnd * npwx * npol
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CALL diropn (iud2w, 'd2w', lrd2w, exst)
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iuba2 = 33
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lrba2 = 2 * nbnd * npwx * npol
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CALL diropn(iuba2, 'ba2', lrba2, exst)
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ENDIF
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RETURN
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!
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END SUBROUTINE openfilq
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