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ABINIT/get_full_kgrid [ Functions ]

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NAME

 get_full_kgrid

FUNCTION

 create full grid of kpoints and find equivalent
 irred ones. Duplicates work in getkgrid, but need all outputs
 of kpt_fullbz, and indkpt

COPYRIGHT

 Copyright (C) 2002-2018 ABINIT group (MVer,XG)
 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

  kpt(3,nkpt)=irreducible kpoints
  kptrlatt(3,3)=lattice vectors for full kpoint grid
  nkpt=number of irreducible kpoints
  nkpt_fullbz=number of kpoints in full brillouin zone
  nshiftk=number of kpoint grid shifts
  nsym=number of symmetries
  shiftk(3,nshiftk)=kpoint shifts
  symrel(3,3,nsym)=symmetry matrices in real space

OUTPUT

  indkpt(nkpt_fullbz)=non-symmetrized indices of the k-points (see symkpt.f)
  kpt_fullbz(3,nkpt_fullbz)=kpoints in full brillouin zone

NOTES

  MG: The present inplementation always assumes kptopt==1 !!!!

 TODO: This routine should be removed

PARENTS

      m_phonons

CHILDREN

      destroy_kptrank,get_kpt_fullbz,get_rank_1kpt,mati3inv,mkkptrank

SOURCE

 45 #if defined HAVE_CONFIG_H
 46 #include "config.h"
 47 #endif
 48 
 49 #include "abi_common.h"
 50 
 51 subroutine get_full_kgrid(indkpt,kpt,kpt_fullbz,kptrlatt,nkpt,&
 52 & nkpt_fullbz,nshiftk,nsym,shiftk,symrel)
 53 
 54  use defs_basis
 55  use m_kptrank
 56  use m_profiling_abi
 57  use m_errors
 58 
 59  use m_numeric_tools,   only : wrap2_pmhalf
 60 
 61 !This section has been created automatically by the script Abilint (TD).
 62 !Do not modify the following lines by hand.
 63 #undef ABI_FUNC
 64 #define ABI_FUNC 'get_full_kgrid'
 65  use interfaces_32_util
 66  use interfaces_56_recipspace, except_this_one => get_full_kgrid
 67 !End of the abilint section
 68 
 69  implicit none
 70 
 71 !Arguments ------------------------------------
 72 !scalars
 73  integer,intent(in) :: nkpt,nkpt_fullbz,nshiftk,nsym
 74 !arrays
 75  integer,intent(in) :: kptrlatt(3,3),symrel(3,3,nsym)
 76  integer,intent(out) :: indkpt(nkpt_fullbz)
 77  real(dp),intent(in) :: kpt(3,nkpt),shiftk(3,nshiftk)
 78  real(dp),intent(out) :: kpt_fullbz(3,nkpt_fullbz)
 79 
 80 !Local variables-------------------------------
 81 !scalars
 82  integer :: ikpt,isym,itim,timrev
 83  integer :: symrankkpt
 84  character(len=500) :: message
 85  type(kptrank_type) :: kptrank_t
 86 
 87 !arrays
 88  integer :: inv_symrel(3,3,nsym)
 89  real(dp) :: k2(3)
 90 
 91 ! *********************************************************************
 92 
 93 !Invert symrels => gives symrels for kpoints
 94 
 95  do isym=1,nsym
 96    call mati3inv (symrel(:,:,isym),inv_symrel(:,:,isym))
 97  end do
 98 
 99  call get_kpt_fullbz(kpt_fullbz,kptrlatt,nkpt_fullbz,nshiftk,shiftk)
100 
101 !make full k-point rank arrays
102  call mkkptrank (kpt,nkpt,kptrank_t)
103 
104 !
105 !find equivalence to irred kpoints in kpt
106 !
107  indkpt(:) = 0
108  timrev=1 ! includes the time inversion symmetry
109  do ikpt=1,nkpt_fullbz
110    do isym=1,nsym
111      do itim=1,(1-2*timrev),-2
112 
113        k2(:) = itim*(inv_symrel(:,1,isym)*kpt_fullbz(1,ikpt) + &
114 &       inv_symrel(:,2,isym)*kpt_fullbz(2,ikpt) + &
115 &       inv_symrel(:,3,isym)*kpt_fullbz(3,ikpt))
116 
117        call get_rank_1kpt (k2,symrankkpt,kptrank_t)
118        if (kptrank_t%invrank(symrankkpt) /= -1) indkpt(ikpt) = kptrank_t%invrank(symrankkpt)
119 
120      end do ! loop time reversal symmetry
121    end do !  loop sym ops
122 
123    if (indkpt(ikpt) == 0) then
124      write (message,'(a,i0)')' indkpt(ikpt) is still 0: no irred kpoint is equiv to ikpt ',ikpt
125      MSG_BUG(message)
126    end if
127  end do !  loop full kpts
128 
129  call destroy_kptrank (kptrank_t)
130 
131 end subroutine get_full_kgrid