./32_util/mknormpath.F90

ABINIT/mknormpath

ABINIT/mknormpath [ Functions ]

NAME

 mknormpath

FUNCTION

 Please do not use this  routine, use make_normpath instead.
 mknormpath should be removed

  This simple routine generates a normalized path that can be used to plot a band 
  structures in an easy way. For normalized path we mean a path where the number 
  of division on each segment is proportional to the length of the segment itself. 
  To generate the above mentioned path, the subroutine must be called twice. 
  The first call reports the total number of divisions in the normalized path, dimension
  that is required to correctly allocate the array.  
  The second call calculates the reduced coordinates of the circuit.

  Copyright (C) 2007-2018 ABINIT group (MG)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

 nbounds=number of points defining the path
 ndiv_small=number of points to be used to sample the smallest
  segment defined by bounds(:,1:nbounds)
 bounds(3,nbounds)=points defining the path
 gmet(3,3)=metric

OUTPUT

 ndiv(nbounds-1)= number of divisions for each segment
 npt_tot=total number of points sampled along the circuit
 path(3,npt_tot)= normalized path in reciprocal space

TODO

  Do not use this routine, it is obsolete and should be replaced by make_path in m_bz_mesh.

PARENTS

      inkpts

CHILDREN

      wrtout

SOURCE

 47 #if defined HAVE_CONFIG_H
 48 #include "config.h"
 49 #endif
 50 
 51 #include "abi_common.h"
 52 
 53 
 54 subroutine mknormpath(nbounds,bounds,gmet,ndiv_small,ndiv,npt_tot,path)
 55 
 56  use defs_basis
 57  use m_profiling_abi
 58  use m_errors
 59 
 60 !This section has been created automatically by the script Abilint (TD).
 61 !Do not modify the following lines by hand.
 62 #undef ABI_FUNC
 63 #define ABI_FUNC 'mknormpath'
 64  use interfaces_14_hidewrite
 65 !End of the abilint section
 66 
 67  implicit none
 68 
 69 !Arguments ------------------------------------
 70  !F95 construct, interface required but we can call mknormpath once
 71  !real(dp),pointer :: path(:,:) 
 72 !scalars
 73  integer,intent(in) :: nbounds,ndiv_small
 74  integer,intent(inout) :: npt_tot
 75 !arrays
 76  integer,intent(inout) :: ndiv(nbounds-1)
 77  real(dp),intent(in) :: bounds(3,nbounds),gmet(3,3)
 78  real(dp),intent(out),optional :: path(3,npt_tot)
 79 
 80 !Local variables-------------------------------
 81 !scalars
 82  integer :: idx,ii,jp
 83  real(dp) :: fct
 84  character(len=500) :: message
 85 !arrays
 86  real(dp) :: dd(3),lng(nbounds-1)
 87 
 88 ! *************************************************************************
 89  
 90  if (ndiv_small<=0) then
 91    write(message,'(3a,i0)')&
 92 &   'The argument ndiv_small should be a positive number,',ch10,&
 93 &   'however, ndiv_small=',ndiv_small
 94    MSG_ERROR(message)
 95  end if
 96 
 97  do ii=1,nbounds-1 
 98    dd(:)=bounds(:,ii+1)-bounds(:,ii)
 99    lng(ii)= sqrt( dd(1)*gmet(1,1)*dd(1)+ &    
100 &   dd(2)*gmet(2,2)*dd(2)+ &
101 &   dd(3)*gmet(3,3)*dd(3)+ &
102 &   2.0d0*(dd(1)*gmet(1,2)*dd(2)+ &
103 &   dd(1)*gmet(1,3)*dd(3)+ &
104 &   dd(2)*gmet(2,3)*dd(3)) &
105 &   )
106  end do
107  write(std_out,*)lng
108  fct=minval(lng)
109 
110 !Avoid division by zero if k(:,i+1)=k(:,i)
111  if (abs(fct)<tol6) then 
112    write(message,'(3a)')&
113 &   'found two consecutive points in the path which are equal',ch10,&
114 &   'This is not allowed, please modify the path in your input file'
115    MSG_ERROR(message)
116  end if
117 
118  fct=fct/ndiv_small
119  ndiv(:)=nint(lng(:)/fct) 
120 !The 1 stand for the first point
121  npt_tot=sum(ndiv)+1
122 
123 !allocate(path(3,npt_tot)
124  if (.not.present(path)) then 
125    write(message,'(2a,i8)')ch10,&
126 &   ' mknormpath : total number of points on the path : ',npt_tot
127    call wrtout(std_out,message,'COLL')
128    write(message,'(2a)')ch10,' Number of divisions for each segment of the normalized path : '
129    call wrtout(std_out,message,'COLL') 
130    do ii=1,nbounds-1
131      write(message,'(2(3f8.5,a),i5,a)')&
132      bounds(:,ii),' ==> ',bounds(:,ii+1),' ( ndiv : ',ndiv(ii),' )' 
133      call wrtout(std_out,message,'COLL')
134    end do 
135    write(message,'(a)')ch10
136    call wrtout(std_out,message,'COLL') 
137  else 
138    write(message,'(2a)')ch10,' Normalized Path : '
139    call wrtout(std_out,message,'COLL')
140    idx=1
141    do ii=1,nbounds-1
142      do jp=1,ndiv(ii)
143        path(:,idx)=bounds(:,ii)+(jp-1)*(path(:,ii+1)-path(:,ii))/ndiv(ii)
144        write(message,'(i4,4x,3(f8.5,1x))')idx,path(:,idx)
145        call wrtout(std_out,message,'COLL')
146        idx=idx+1
147      end do 
148    end do 
149  end if
150 
151 end subroutine mknormpath

TABLE OF CONTENTS

ABINIT/mknormpath [ Functions ]