mirror of https://gitlab.com/QEF/q-e.git
70 lines
1.9 KiB
Fortran
70 lines
1.9 KiB
Fortran
!
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! Copyright (C) 2008-2012 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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SUBROUTINE find_irrep()
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!---------------------------------------------------------------------
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!
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! Computes the variables needed to pass to the pattern representation
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! u the patterns
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! nirr the number of irreducible representation
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! npert the dimension of each irreducible representation
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!
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat
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USE symm_base, ONLY : nsym
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USE control_ph, ONLY : lgamma_gamma
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USE modes, ONLY : u, npert, nirr
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USE qpoint, ONLY : xq
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USE control_flags, ONLY : modenum
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IMPLICIT NONE
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REAL(DP) :: w2(3*nat)
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IF (nsym > 1.AND..NOT.lgamma_gamma.AND.modenum==0) THEN
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CALL set_irr_new (xq, u, npert, nirr, w2)
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ELSE
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CALL set_irr_nosym_new (u, npert, nirr)
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ENDIF
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RETURN
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END SUBROUTINE find_irrep
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!-----------------------------------------------------------------------
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SUBROUTINE find_irrep_sym()
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!-----------------------------------------------------------------------
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!
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! Computes the variables needed to symmetrize in the pattern representation
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! t the matrices of the small group of q on the pattern basis
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! tmq the matrix of the symmetry which sends q -> -q + G
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!
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!
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USE kinds, ONLY : DP
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USE control_ph, ONLY : lgamma_gamma
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USE symm_base, ONLY : nsym
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USE modes, ONLY : npertx, npert, nirr, t, tmq
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IMPLICIT NONE
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INTEGER :: irr
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! counters
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IF (lgamma_gamma) RETURN
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npertx = 0
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DO irr = 1, nirr
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npertx = max (npertx, npert (irr) )
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ENDDO
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CALL allocate_pert()
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CALL set_irr_sym_new (t, tmq, npertx )
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RETURN
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END SUBROUTINE find_irrep_sym
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