mirror of https://gitlab.com/QEF/q-e.git
68 lines
2.0 KiB
Fortran
68 lines
2.0 KiB
Fortran
!
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! Copyright (C) 2001-2008 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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SUBROUTINE read_config_from_file()
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!-----------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE ions_base, ONLY : nat, ityp, tau
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USE basis, ONLY : startingconfig
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USE cell_base, ONLY : at, bg, omega
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USE cellmd, ONLY : at_old, omega_old, lmovecell
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USE io_files, ONLY : tmp_dir, prefix
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USE pw_restart, ONLY : pw_readfile
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!
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IMPLICIT NONE
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!
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INTEGER :: ierr
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!
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!
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IF ( TRIM( startingconfig ) /= 'file' ) RETURN
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!
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WRITE( stdout, '(/5X,"Atomic positions and unit cell read from directory:"/5X,A)') &
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TRIM( tmp_dir ) // TRIM( prefix ) // ".save/"
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!
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! ... check if restart file is present, if yes read config parameters
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!
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CALL pw_readfile( 'config', ierr )
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!
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IF ( ierr > 0 ) THEN
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!
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WRITE( stdout, '(5X,"Nothing found: ", &
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& "using input atomic positions and unit cell",/)' )
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!
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RETURN
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!
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END IF
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!
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WRITE( stdout, * )
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!
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IF ( lmovecell ) THEN
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!
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! ... input value of at and omega (currently stored in xxx_old variables)
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! ... must be used to initialize G vectors and other things
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! ... swap xxx and xxx_old variables and scale the atomic position to the
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! ... input cell shape in order to check the symmetry.
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!
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CALL cryst_to_cart( nat, tau, bg, - 1 )
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!
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CALL dswap( 9, at, 1, at_old,1 )
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CALL dswap( 1, omega, 1, omega_old, 1 )
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!
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CALL cryst_to_cart( nat, tau, at, + 1 )
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!
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CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
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!
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END IF
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!
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RETURN
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!
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END SUBROUTINE read_config_from_file
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