./41_geometry/symredcart.F90

ABINIT/symredcart

ABINIT/symredcart [ Functions ]

NAME

 symredcart

FUNCTION

 Convert a symmetry operation from reduced coordinates (integers)
 to cartesian coordinates (reals)
 Can operate in real or reciprocal space

 Copyright (C) 1998-2018 ABINIT group (MT)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt.

INPUTS

 symred(3,3)=symmetry matrice in reduced coordinates (integers) (real or reciprocal space)
 aprim(3,3)=real or reciprocal space dimensional primitive translations (see below)
 bprim(3,3)=real or reciprocal space dimensional primitive translations (see below)

OUTPUT

 symcart(3,3)=symmetry matrice in cartesian coordinates (reals)

NOTES

 When aprim=rprimd and bprim=gprimd, the routine operates in real space (on a real space symmetry)
 When aprim=gprimd and bprim=rprimd, the routine operates in reciprocal space (on a real space symmetry)

PARENTS

      m_matlu,m_phonons,symrhg

CHILDREN

SOURCE

37 #if defined HAVE_CONFIG_H
38 #include "config.h"
39 #endif
40 
41 #include "abi_common.h"
42 
43 
44 subroutine symredcart(aprim,bprim,symcart,symred)
45 
46  use defs_basis
47  use m_profiling_abi
48 
49 !This section has been created automatically by the script Abilint (TD).
50 !Do not modify the following lines by hand.
51 #undef ABI_FUNC
52 #define ABI_FUNC 'symredcart'
53 !End of the abilint section
54 
55  implicit none
56 
57 !Arguments ------------------------------------
58 !arrays
59  integer,intent(in) :: symred(3,3)
60  real(dp),intent(in) :: aprim(3,3),bprim(3,3)
61  real(dp),intent(out) :: symcart(3,3)
62 
63 !Local variables-------------------------------
64 !scalars
65  integer :: ii,jj,kk
66  real(dp) :: symtmp
67 !arrays
68  real(dp) :: work(3,3)
69 
70 ! *************************************************************************
71 
72  work=zero
73  do kk=1,3
74    do jj=1,3
75      symtmp=dble(symred(jj,kk))
76      do ii=1,3
77        work(ii,jj)=work(ii,jj)+bprim(ii,kk)*symtmp
78      end do
79    end do
80  end do
81 
82  symcart=zero
83  do kk=1,3
84    do jj=1,3
85      symtmp=work(jj,kk)
86      do ii=1,3
87        symcart(ii,jj)=symcart(ii,jj)+aprim(ii,kk)*symtmp
88      end do
89    end do
90  end do
91 
92 end subroutine symredcart

TABLE OF CONTENTS

ABINIT/symredcart [ Functions ]