mirror of https://gitlab.com/QEF/q-e.git
55 lines
1.6 KiB
Fortran
55 lines
1.6 KiB
Fortran
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!
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! Copyright (C) 2001 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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!-----------------------------------------------------------------------
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subroutine symscalar (nat, scalar, nsym, s, irt)
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!-----------------------------------------------------------------------
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!
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! This routine symmetrizes an atom dependent scalar quantity
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!
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#include "f_defs.h"
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USE kinds
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implicit none
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!
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! I/O variables first
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!
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integer :: nat, & ! input: the number of atoms in the cell
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nsym, & ! input: the number of symmetries
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irt (48, nat), & ! input: for each atom gives the rotated
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s (3, 3, 48) ! input: the rotation matrices
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real(kind=DP) :: scalar(nat) ! inp/out: the scalar to rotate
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!
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! the local variables
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!
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integer :: na, & ! counter on atoms
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nar, & ! the rotated of each atom
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isym, & ! counter on symmetries
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ipol ! counter on polarization
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real(kind=DP), allocatable :: work (:)
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external DCOPY, DSCAL
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if (nsym.eq.1) return
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allocate(work(nat))
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work(:) = 0.d0
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do na = 1, nat
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do isym = 1, nsym
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nar = irt (isym, na)
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work (na) = work (na) + scalar(nar)
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enddo
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enddo
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call DSCAL (nat, 1.d0 / nsym, work, 1)
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call DCOPY (nat, work, 1, scalar, 1)
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deallocate (work)
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return
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end subroutine symscalar
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