mirror of https://gitlab.com/QEF/q-e.git
47 lines
1.5 KiB
Fortran
47 lines
1.5 KiB
Fortran
!
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! Copyright (C) 2010 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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SUBROUTINE prepare_sym_analysis(nsym,sr,t_rev,magnetic_sym)
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USE kinds, ONLY : DP
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USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
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char_mat, name_rap, gname, name_class, ir_ram
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USE rap_point_group_is, ONLY : code_group_is, gname_is
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nsym
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REAL(DP), INTENT(IN) :: sr(3,3,nsym)
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INTEGER, INTENT(IN) :: t_rev(nsym)
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LOGICAL, INTENT(IN) :: magnetic_sym
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INTEGER :: nsym_is, isym
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REAL(DP) :: sr_is(3,3,48)
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!
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! Find the group name and sets its irreducible representation in the
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! rap_point_group module variables
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!
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CALL find_group(nsym,sr,gname,code_group)
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CALL set_irr_rap(code_group,nclass,char_mat,name_rap,name_class,ir_ram)
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CALL divide_class(code_group,nsym,sr,nclass,nelem,elem,which_irr)
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!
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! If some symmetry needs the time reversal check which group is formed
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! by the operations that do not need time reversal
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!
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IF (magnetic_sym) THEN
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nsym_is=0
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DO isym=1,nsym
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IF (t_rev(isym)==0) THEN
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nsym_is=nsym_is+1
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sr_is(:,:,nsym_is) = sr(:,:,isym)
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ENDIF
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ENDDO
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CALL find_group(nsym_is,sr_is,gname_is,code_group_is)
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ENDIF
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RETURN
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END SUBROUTINE prepare_sym_analysis
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