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ABINIT/write_eig [ Functions ]

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NAME

 write_eig

FUNCTION

 Write the eigenvalues band by band and k point by k point
 in a NetCDF file format

COPYRIGHT

 Copyright (C) 1998-2018 ABINIT group (DCA, XG, GMR)
 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

 filname = Filename of the file where the history will be stored

OUTPUT

  (only writing)

PARENTS

      clnup1

CHILDREN

      ab_define_var

SOURCE

 33 #if defined HAVE_CONFIG_H
 34 #include "config.h"
 35 #endif
 36 
 37 #include "abi_common.h"
 38 
 39 
 40 subroutine write_eig(eigen,filename,kptns,mband,nband,nkpt,nsppol)
 41 
 42  use defs_basis
 43  use m_profiling_abi
 44  use m_errors
 45 #ifdef HAVE_NETCDF
 46  use netcdf
 47  use m_nctk,         only : ab_define_var
 48 #endif
 49 
 50 !This section has been created automatically by the script Abilint (TD).
 51 !Do not modify the following lines by hand.
 52 #undef ABI_FUNC
 53 #define ABI_FUNC 'write_eig'
 54 !End of the abilint section
 55 
 56 implicit none
 57 
 58 !Arguments ------------------------------------
 59 !scalars
 60  character(len=fnlen),intent(in) :: filename
 61  integer,intent(in) :: nkpt,nsppol,mband
 62 !arrays
 63  integer,intent(in) :: nband(nkpt*nsppol)
 64  real(dp),intent(in) :: eigen(mband*nkpt*nsppol)
 65  real(dp),intent(in) :: kptns(3,nkpt)
 66 
 67 !Local variables-------------------------------
 68 !scalars
 69  integer :: ncerr,ncid,ii
 70  integer :: xyz_id,nkpt_id,mband_id,nsppol_id
 71  integer :: eig_id,kpt_id,nbk_id,nbk
 72  integer :: ikpt,isppol,nband_k,band_index
 73  real(dp):: convrt
 74 !arrays
 75  integer :: dimEIG(3),dimKPT(2),dimNBK(2)
 76  integer :: count2(2),start2(2)
 77  integer :: count3(3),start3(3)
 78  real(dp):: band(mband)
 79 
 80 ! *********************************************************************
 81 
 82 #if defined HAVE_NETCDF
 83 
 84  convrt=1.0_dp
 85 
 86 !1. Create netCDF file
 87  ncerr = nf90_create(path=trim(filename),cmode=NF90_CLOBBER, ncid=ncid)
 88  NCF_CHECK_MSG(ncerr," create netcdf EIG file")
 89 
 90 !2. Define dimensions
 91  ncerr = nf90_def_dim(ncid,"xyz",3,xyz_id)
 92  NCF_CHECK_MSG(ncerr," define dimension xyz")
 93 
 94  ncerr = nf90_def_dim(ncid,"mband",mband,mband_id)
 95  NCF_CHECK_MSG(ncerr," define dimension mband")
 96 
 97  ncerr = nf90_def_dim(ncid,"nkpt",nkpt,nkpt_id)
 98  NCF_CHECK_MSG(ncerr," define dimension nkpt")
 99 
100  ncerr = nf90_def_dim(ncid,"nsppol",nsppol,nsppol_id)
101  NCF_CHECK_MSG(ncerr," define dimension nsppol")
102 
103 !Dimensions for EIGENVALUES
104  dimEIG = (/ mband_id, nkpt_id, nsppol_id /)
105 !Dimensions for kpoint positions
106  dimKPT = (/ xyz_id, nkpt_id /)
107 !Dimensions for number kpoints per band and spin
108 !dimNBK = (/ nkpt_id, nsppol_id /)
109  dimNBK = (/ nkpt_id, nsppol_id /)
110 
111 !3. Define variables
112 
113  call ab_define_var(ncid, dimEIG, eig_id, NF90_DOUBLE,&
114 & "Eigenvalues",&
115 & "Values of eigenvalues",&
116 & "Hartree")
117  call ab_define_var(ncid, dimKPT, kpt_id, NF90_DOUBLE,"Kptns",&
118 & "Positions of K-points in reciprocal space",&
119 & "Dimensionless")
120  call ab_define_var(ncid, dimNBK, nbk_id, NF90_INT,"NBandK",&
121 & "Number of bands per kpoint and Spin",&
122 & "Dimensionless")
123 
124 !4. End define mode
125  ncerr = nf90_enddef(ncid)
126  NCF_CHECK_MSG(ncerr," end define mode")
127 
128 !5 Write kpoint positions
129  do ikpt=1,nkpt
130    start2 = (/ 1, ikpt /)
131    count2 = (/ 3, 1 /)
132    ncerr = nf90_put_var(ncid, kpt_id,&
133 &   kptns(1:3,ikpt),&
134 &   start = start2,&
135 &   count = count2)
136    NCF_CHECK_MSG(ncerr," write variable kptns")
137  end do
138 
139 
140 !6 Write eigenvalues
141  band_index=0
142  do isppol=1,nsppol
143    do ikpt=1,nkpt
144      nband_k=nband(ikpt+(isppol-1)*nkpt)
145      start3 = (/ 1, ikpt, isppol /)
146      count3 = (/ mband, 1, 1 /)
147      band(:)=zero
148      do ii=1,nband_k
149        band(ii)=eigen(band_index+ii)
150      end do
151      ncerr = nf90_put_var(ncid, eig_id,&
152 &     band,&
153 &     start = start3,&
154 &     count = count3)
155      NCF_CHECK_MSG(ncerr," write variable band")
156 
157      band_index=band_index+nband_k
158    end do
159  end do
160 
161 !6 Write Number of bands per kpoint and Spin
162 
163  do isppol=1,nsppol
164    do ikpt=1,nkpt
165      start2 = (/ ikpt, 1 /)
166      count2 = (/ 1, 1 /)
167      nbk=nband(ikpt+(isppol-1)*nkpt)
168      ncerr = nf90_put_var(ncid, nbk_id,&
169 &     nbk,&
170 &     start = start2)
171      NCF_CHECK_MSG(ncerr," write variable nband")
172    end do
173  end do
174 
175 !7 Close file
176 
177  ncerr = nf90_close(ncid)
178  NCF_CHECK_MSG(ncerr," close netcdf EIG file")
179 #endif
180 
181 end subroutine write_eig