TABLE OF CONTENTS

ABINIT/m_atprj [ Modules ]

[ Top ] [ Modules ]

NAME

 m_atprj

FUNCTION

 Module to output atomic projections of phonon modes

COPYRIGHT

 Copyright (C) 2011-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

SOURCE

18 #if defined HAVE_CONFIG_H
19 #include "config.h"
20 #endif
21 
22 #include "abi_common.h"
23 
24 module m_atprj
25 
26  use defs_basis
27  use m_abicore
28  use m_errors
29 
30  use m_io_tools, only : get_unit, open_file
31  use m_fstrings, only : int2char4
32 
33  implicit none
34 
35  private

m_atprj/atprj_destroy [ Functions ]

[ Top ] [ m_atprj ] [ Functions ]

NAME

 atprj_destroy

FUNCTION

 deallocate atomic projection datastructure and close files

 INPUT

OUTPUT

 t_atprj = container object for atomic projections

SOURCE

202 subroutine atprj_destroy(t_atprj)
203 
204  type(atprj_type), intent(inout) :: t_atprj
205 
206  if (allocated(t_atprj%iatprj_bs)) then
207    ABI_FREE(t_atprj%iatprj_bs)
208  end if
209 
210  if (allocated(t_atprj%filename)) then
211    ABI_FREE(t_atprj%filename)
212  end if
213 
214 end subroutine atprj_destroy
215 
216 end module m_atprj

m_atprj/atprj_init [ Functions ]

[ Top ] [ m_atprj ] [ Functions ]

NAME

 atprj_init

FUNCTION

 initialize atprj datastructure

 INPUT
 natom = number of atoms
 natprj_bs = number of atoms to project on
 iatprj_bs = indices of atoms to project on
 outfile_radix = base file name for output files

OUTPUT

 t_atprj = container object for atomic projections

SOURCE

 83 subroutine atprj_init(t_atprj, natom, natprj_bs, iatprj_bs, outfile_radix)
 84 
 85  type(atprj_type), intent(out) :: t_atprj
 86  integer, intent(in) :: natom
 87  integer, intent(in) :: natprj_bs
 88  integer, intent(in) :: iatprj_bs(natprj_bs)
 89  character(len=*), intent(in) :: outfile_radix
 90 
 91 !Local variables-------------------------------
 92 !scalars
 93  integer :: iatom, imode, iunit
 94  character(len=10) :: imodestring, iatomstring
 95  character(len=500) :: msg
 96 ! *************************************************************************
 97 
 98  t_atprj%natprj_bs = natprj_bs
 99  t_atprj%natom = natom
100 
101  ABI_MALLOC(t_atprj%iatprj_bs,(natprj_bs))
102  t_atprj%iatprj_bs = iatprj_bs
103 
104 ! for each phonon mode and atom for projection, open a file
105  ABI_MALLOC(t_atprj%filename ,(3*natom,natprj_bs))
106  iunit = get_unit()
107  do imode = 1, 3*natom
108    call int2char4(imode, imodestring)
109    ABI_CHECK((imodestring(1:1)/='#'),'Bug: string length too short!')
110    do iatom = 1, natprj_bs
111      call int2char4(iatom, iatomstring)
112      ABI_CHECK((iatomstring(1:1)/='#'),'Bug: string length too short!')
113      t_atprj%filename(imode,iatom) = trim(outfile_radix)//"_mod"//trim(imodestring)//"_iat"//trim(iatomstring)
114      if (open_file(t_atprj%filename(imode,iatom), msg, newunit=iunit, form="formatted", action="write") /= 0) then
115        ABI_ERROR(msg)
116      end if
117      ! print header
118      write (unit=iunit, fmt='(a)') '##'
119      write (unit=iunit, fmt='(a,I6,a)') '##  This file contains abinit phonon frequencies for mode number ', &
120 &          imode, ' along a path in reciprocal space,'
121      write (unit=iunit, fmt='(a,I6)') '##  the third column is the projection along atom number ',&
122 &          t_atprj%iatprj_bs(iatom)
123      write (unit=iunit, fmt='(a)') '##'
124 
125      close (iunit)
126    end do
127  end do
128 
129 end subroutine atprj_init

m_atprj/atprj_print [ Functions ]

[ Top ] [ m_atprj ] [ Functions ]

NAME

 atprj_print

FUNCTION

 print out 1 line per atomic projection file

 INPUT
 t_atprj = container object for atomic projections
 phfrq = phonon frequencies for present q point
 eigvec = eigenvectors for present q point

OUTPUT

  writes to files

SOURCE

150 subroutine atprj_print(t_atprj, iq, phfrq, eigvec)
151 
152 !arguments
153  integer, intent(in) :: iq
154  type(atprj_type), intent(in) :: t_atprj
155  real(dp), intent(in) :: phfrq(3*t_atprj%natom)
156  real(dp), intent(in) :: eigvec(2,3,t_atprj%natom,3,t_atprj%natom)
157 
158 !local variables
159  integer :: jatom, idir, iatom, imode, iunit, jdir
160  real(dp) :: proj
161 
162 ! *************************************************************************
163 
164  iunit = get_unit()
165  do iatom = 1, t_atprj%natom
166    do idir = 1, 3
167      imode = idir + 3*(iatom-1)
168      do jatom = 1, t_atprj%natprj_bs
169        open (unit=iunit, file=t_atprj%filename(imode,jatom), position='append')
170        write (unit=iunit, fmt='(a,I4,a)') '# atom ', jatom, ' sum of directions'
171        proj = sum(eigvec(:,:,jatom,idir,iatom)**2)
172        write (unit=iunit, fmt='(I6,2E20.10)') iq, phfrq(imode), proj
173 
174        do jdir = 1, 3
175          write (unit=iunit, fmt='(2a,I4,a,I4)') ch10, '# atom ', jatom, ' directions ', jdir
176          proj = sum(eigvec(:,jdir,jatom,idir,iatom)**2)
177          write (unit=iunit, fmt='(I6,2E20.10)') iq, phfrq(imode), proj
178        end do
179        close (iunit)
180      end do
181    end do
182  end do
183 
184 end subroutine atprj_print

m_atprj/atprj_type [ Types ]

[ Top ] [ m_atprj ] [ Types ]

NAME

 atprj_type

FUNCTION

 Container for atomic projection file data

SOURCE

47 type, public :: atprj_type
48 
49   integer :: natprj_bs
50   integer :: natom
51 
52   integer, allocatable :: iatprj_bs(:)
53   character(len=fnlen), allocatable :: filename(:,:)
54 
55 end type atprj_type
56 
57 public :: atprj_init
58 public :: atprj_print
59 public :: atprj_destroy
60 
61 contains