mirror of https://gitlab.com/QEF/q-e.git
82 lines
2.2 KiB
Fortran
82 lines
2.2 KiB
Fortran
!
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! Copyright (C) 2001-2007 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 initial_state
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!-----------------------------------------------------------------------
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!
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! compute forces on atoms as a post-process
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!
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! input: namelist "&inputpp", with variables
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! prefix prefix of input files saved by program pwscf
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! outdir temporary directory where files resides
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!
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE kinds, ONLY : DP
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USE io_files, ONLY : nd_nmbr, prefix, tmp_dir, iunwfc, nwordwfc, trimcheck
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USE ions_base, ONLY : nat
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USE klist, ONLY : nks, xk
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USE wvfct, ONLY : npw, igk
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USE uspp, ONLY : nkb, vkb
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USE wavefunctions_module, ONLY : evc
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USE parameters, ONLY : ntypx
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USE mp, ONLY : mp_bcast
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!
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IMPLICIT NONE
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CHARACTER(len=256) :: outdir
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INTEGER :: ios, ik, excite(ntypx)
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NAMELIST / inputpp / outdir, prefix, excite
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!
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CALL start_postproc (nd_nmbr)
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!
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! set default values for variables in namelist
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!
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excite(:) = 0
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prefix = 'pwscf'
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CALL get_env( 'ESPRESSO_TMPDIR', outdir )
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IF ( TRIM( outdir ) == ' ' ) outdir = './'
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!
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ios = 0
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!
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IF ( ionode ) THEN
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!
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READ (5, inputpp, iostat = ios)
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!
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tmp_dir = trimcheck (outdir)
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!
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END IF
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!
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CALL mp_bcast ( ios, ionode_id )
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!
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IF ( ios /= 0) &
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CALL errore ('postforces', 'reading inputpp namelist', ABS (ios) )
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!
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! ... Broadcast variables
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!
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CALL mp_bcast( tmp_dir, ionode_id )
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CALL mp_bcast( prefix, ionode_id )
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CALL mp_bcast( excite, ionode_id )
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!
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! Now allocate space for pwscf variables, read and check them.
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!
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CALL read_file
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CALL openfil_pp
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CALL hinit0
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CALL hinit1
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IF ( nks == 1 ) THEN
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ik = 1
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CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
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IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
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END IF
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CALL sum_band
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!
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CALL do_initial_state (excite)
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!
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CALL stop_pp
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!
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END PROGRAM initial_state
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