mirror of https://gitlab.com/QEF/q-e.git
86 lines
2.1 KiB
Fortran
86 lines
2.1 KiB
Fortran
!
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! Copyright (C) 2003 PWSCF 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 output_tau( plot_lattice )
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!----------------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout
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USE kinds, ONLY : DP
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USE constants, ONLY : bohr_radius_angs
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USE cell_base, ONLY : alat, at, bg
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USE ions_base, ONLY : nat, tau, ityp, atm
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USE basis, ONLY : atomic_positions
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!
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IMPLICIT NONE
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!
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LOGICAL, INTENT(IN) :: plot_lattice
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REAL (DP), ALLOCATABLE :: tau_out(:,:)
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INTEGER :: na, i, k
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!
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!
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! ... tau in output format
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!
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ALLOCATE( tau_out(3,nat) )
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!
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tau_out(:,:) = tau(:,:)
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!
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! ... print cell parameters if required
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!
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IF ( plot_lattice ) THEN
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!
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WRITE( stdout, '(/"CELL_PARAMETERS (alat)")')
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WRITE( stdout, '(3F14.9)') ( ( at(i,k), i = 1, 3), k = 1, 3 )
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!
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END IF
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!
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SELECT CASE( atomic_positions )
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!
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! ... convert output atomic positions from internally used format
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! ... (a0 units) to the same format used in input
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!
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CASE( 'alat' )
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!
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WRITE( stdout, '(/"ATOMIC_POSITIONS (alat)")' )
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!
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CASE( 'bohr' )
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!
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WRITE( stdout, '(/"ATOMIC_POSITIONS (bohr)")' )
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tau_out(:,:) = tau_out(:,:) * alat
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!
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CASE( 'crystal' )
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!
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WRITE( stdout, '(/"ATOMIC_POSITIONS (crystal)")' )
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!
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call cryst_to_cart( nat, tau_out, bg, -1 )
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!
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CASE( 'angstrom' )
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!
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WRITE( stdout, '(/"ATOMIC_POSITIONS (angstrom)")' )
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!
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tau_out(:,:) = tau_out(:,:) * alat * bohr_radius_angs
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!
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CASE DEFAULT
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!
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WRITE( stdout, '(/"ATOMIC_POSITIONS")' )
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!
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END SELECT
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!
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DO na = 1, nat
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!
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WRITE( stdout,'(A3,3X,3F14.9)') atm(ityp(na)), tau_out(:,na)
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!
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END DO
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!
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WRITE( stdout, '(/)' )
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!
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DEALLOCATE( tau_out )
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!
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RETURN
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!
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END SUBROUTINE output_tau
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