./62_iowfdenpot/rdnpw.F90

ABINIT/rdnpw

ABINIT/rdnpw [ Functions ]

NAME

 rdnpw

FUNCTION

 Read the line that contains npw from a kg file (option=0)
 or wf file (option=1 or option==2).
 Then, skip the next line.
 Also performs some checks, related to npw_k and nband_k.
 The arguments ikpt and isppol are only needed for the error message

 Copyright (C) 1998-2018 ABINIT group (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 .

INPUTS

  ikpt=index of current k point (needed for error message)
  isppol=spin polarization currently treated (needed for error message)
  nband_k=number of bands at this k-point (input if option==0 or option==1)
  npw_k=number of plane waves at this k-point (input if option==0 or option==1)
  option=if 0, read a kg file; if 1 or 2, read a wf file
   this is important for the content of the line and error messages
   if option=2, no checking
  unitfile=unit of the file to be read

OUTPUT

  if option==2, npw_k, nspinor and nband_k are output

SIDE EFFECTS

  nspinor=number of spinorial components of the wavefunctions (input if option==0 or option==1)

NOTES

PARENTS

      newkpt

CHILDREN

SOURCE

 44 #if defined HAVE_CONFIG_H
 45 #include "config.h"
 46 #endif
 47 
 48 #include "abi_common.h"
 49 
 50 
 51 subroutine rdnpw(ikpt,isppol,nband_k,npw_k,nspinor,option,unitfile)
 52 
 53  use defs_basis
 54  use m_errors
 55  use m_profiling_abi
 56 
 57 !This section has been created automatically by the script Abilint (TD).
 58 !Do not modify the following lines by hand.
 59 #undef ABI_FUNC
 60 #define ABI_FUNC 'rdnpw'
 61 !End of the abilint section
 62 
 63  implicit none
 64 
 65 !Arguments ------------------------------------
 66 !scalars
 67  integer,intent(in) :: ikpt,isppol,option,unitfile
 68  integer,intent(inout) :: nband_k,npw_k,nspinor
 69 
 70 !Local variables-------------------------------
 71 !scalars
 72  integer :: ierr,nband_disk,npw_disk,nspinor_disk
 73  character(len=500) :: message
 74 
 75 ! *************************************************************************
 76 
 77 !DEBUG
 78 !write(std_out,*) ' rdnpw : enter, debug, unitfile= ',unitfile
 79 !ENDDEBUG
 80 
 81  nband_disk=0
 82  if(option==0) read(unitfile,IOSTAT=ierr)npw_disk
 83  if(option==1 .or. option==2) read(unitfile,IOSTAT=ierr)npw_disk,nspinor_disk,nband_disk
 84 
 85  if(ierr/=0)then
 86    write(message, '(a,i0,a,i0)' )' Reading npw record of disk file unit',unitfile,', gives iostat=',ierr
 87    MSG_BUG(message)
 88  end if
 89 
 90 !DEBUG
 91 !write(std_out,*) ' rdnpw : option,npw_disk,nspinor_disk,nband_disk=',option,npw_disk,nspinor_disk,nband_disk
 92 !ENDDEBUG
 93 
 94  if(option==0)then
 95 
 96 !  Check agreement with npw_k
 97    if (npw_k/=npw_disk) then
 98      write(message, '(a,i5,a,i2,3a,i6,a,i6,2a,i6,a)' )&
 99 &     '  At k point number',ikpt,', with spin polarization',isppol,',',ch10,&
100 &     '  for kg disk file unit',unitfile,', the value of npw_disk=',npw_disk,ch10,&
101 &     '  disagrees with argument npw_k=',npw_k,'. IO problem.'
102      MSG_BUG(message)
103    end if
104 
105  else if(option==1)then
106 
107 !  Check agreement with npw_k
108    if (npw_k/=npw_disk) then
109      write(message, '(a,i5,a,i2,a,a,a,i6,a,i6,a,a,i6,a)' )&
110 &     '  At k point number',ikpt,', with spin polarization',isppol,',',ch10,&
111 &     '  for wf file unit',unitfile,', the value of npw_disk=',npw_disk,ch10,&
112 &     '  disagrees with argument npw_k=',npw_k,'. IO problem.'
113      MSG_BUG(message)
114    end if
115 
116 !  Check agreement with nspinor
117    if (nspinor/=nspinor_disk) then
118      write(message, '(a,i5,a,i2,a,a,a,i6,a,i6,a,a,i6,a)' )&
119 &     '  At k point number',ikpt,', with spin polarization',isppol,',',ch10,&
120 &     '  for wf file unit',unitfile,', the value of nspinor_disk=',nspinor_disk,ch10,&
121 &     '  disagrees with argument nspinor=',nspinor,'. IO problem.'
122      MSG_BUG(message)
123    end if
124 
125 !  Check agreement with nband_k
126    if (nband_k/=nband_disk) then
127      write(message, '(a,i5,a,i2,3a,i6,a,i6,2a,i6,a)' )&
128 &     '  At k point number',ikpt,', with spin polarization',isppol,',',ch10,&
129 &     '  for wf file unit',unitfile,', the value of nband_disk=',nband_disk,ch10,&
130 &     '  disagrees with argument nband_k=',nband_k,'. IO problem.'
131      MSG_BUG(message)
132    end if
133 
134  else if(option==2)then
135 
136    npw_k=npw_disk
137    nspinor=nspinor_disk
138    nband_k=nband_disk
139 
140  else
141    write(message, '(a,i0)' )' Only option=0, 1 or 2 are allowed, while option=',option
142    MSG_BUG(message)
143  end if
144 
145 !Skip the next line (k+G)
146  read(unitfile,IOSTAT=ierr)
147 
148  if(ierr/=0)then
149    write(message, '(a,i0,a,i0)' )'  Reading next record of disk file unit',unitfile,', gives iostat=',ierr
150    MSG_BUG(message)
151  end if
152 
153 end subroutine rdnpw

TABLE OF CONTENTS

ABINIT/rdnpw [ Functions ]