Line data Source code
1 : !!****m*ABINIT/m_wann_netcdf
2 : !! NAME
3 : !! m_wann_math
4 : !!
5 : !! FUNCTION
6 : !! Writting Wannier function information to netcdf file.
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2005-2026 ABINIT group (hexu)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !!
14 : !! SOURCE
15 :
16 : #if defined HAVE_CONFIG_H
17 : #include "config.h"
18 : #endif
19 :
20 : #include "abi_common.h"
21 :
22 : module m_wann_netcdf
23 : use defs_basis
24 : use m_abicore
25 : use m_errors
26 : use m_nctk
27 : use netcdf
28 :
29 : implicit none
30 : private
31 :
32 : !---------------------------------------------------------------------
33 : ! wrapper for netcdf file for wannier function
34 : ! This is different for the wannier90 netcdf file in abinit.
35 : ! It is used for the lattice Wannier function.
36 : ! TODO: make it more similar to the electron Wannier nc file?
37 : !---------------------------------------------------------------------
38 : type, public:: IOWannNC
39 : ! id of netcdf file
40 : integer:: ncid
41 : ! d_label is the dimension id in netcdf file
42 : integer:: d_nR, d_ndim, d_nwann, d_nbasis
43 : integer:: d_nkpt, d_nband
44 : integer:: d_three, d_natom
45 : ! i_label is the variable id in netcdf file
46 : integer:: i_Rlist, i_wannR_real, i_wannR_imag, i_HwannR_real, i_HwannR_imag
47 : integer:: i_cell, i_numbers, i_masses, i_xred, i_xcart
48 : integer:: i_kpts, i_eigvals, i_Amnk_real, i_Amnk_imag
49 : contains
50 : procedure:: initialize
51 : procedure:: write_header
52 : procedure:: write_wann
53 : procedure:: write_atoms
54 : procedure:: close_file
55 : procedure:: write_Amnk
56 : end type IOWannNC
57 :
58 : contains
59 :
60 : !---------------------------------------------------------------------
61 : ! initialize wannier netcdf file
62 : !---------------------------------------------------------------------
63 3 : subroutine initialize(self, filename)
64 : class(IOwannNC), intent(inout):: self
65 : character(len=*), intent(in):: filename
66 : integer:: ncerr
67 3 : ncerr = nf90_create(path = trim(filename), cmode = NF90_NETCDF4, ncid = self%ncid)
68 3 : NCF_CHECK_MSG(ncerr, "Error when creating wannier netcdf file")
69 3 : end subroutine initialize
70 :
71 : !---------------------------------------------------------------------
72 : ! write wannier function information to netcdf file
73 : !---------------------------------------------------------------------
74 0 : subroutine write_header(self)
75 : class(IOWannNC), intent(inout):: self
76 : !TODO what information should be written in the header?
77 0 : ABI_UNUSED_A(self)
78 0 : end subroutine write_header
79 :
80 : !---------------------------------------------------------------------
81 : !> write wannier function information to netcdf file
82 : !@param self instance of IOWannNC
83 : !@param nR number of R vectors
84 : !@param ndim dimension of R vectors
85 : !@param nwann number of Wannier functions
86 : !@param nbasis number of basis functions
87 : !@param Rlist list of R vectors
88 : !@param WannR Wannier function in real space
89 : !@param HwannR Wannier Hamiltonian in real space
90 : !@param wannR_unit unit of Wannier function
91 : !@param HwannR_unit unit of Wannier Hamiltonian
92 : !---------------------------------------------------------------------
93 3 : subroutine write_wann( self, nR, ndim, nwann, nbasis, Rlist, WannR, HwannR, wannR_unit, HwannR_unit)
94 : class(IOwannNC), intent(inout):: self
95 : integer, intent(in):: nR, ndim, nwann, nbasis, Rlist(:,:)
96 : complex(dp), intent(in):: WannR(:,:,:), HwannR(:,:,:)
97 : character(*), intent(in):: wannR_unit, HwannR_unit
98 : ! id of variables
99 : integer:: ncerr
100 :
101 : ! define dimensions
102 3 : ncerr = nf90_def_dim(self%ncid, "ndim", ndim, self%d_ndim)
103 3 : NCF_CHECK_MSG(ncerr, "Error when defining dimension ndim in wannier nc file.")
104 :
105 3 : ncerr = nf90_def_dim(self%ncid, "nwann", nwann, self%d_nwann)
106 3 : NCF_CHECK_MSG(ncerr, "Error when defining dimension nwann in wannier nc file.")
107 :
108 3 : ncerr = nf90_def_dim(self%ncid, "nbasis", nbasis, self%d_nbasis)
109 3 : NCF_CHECK_MSG(ncerr, "Error when defining dimension nbasis in wannier nc file.")
110 :
111 3 : ncerr = nf90_def_dim(self%ncid, "nR", nR, self%d_nR)
112 3 : NCF_CHECK_MSG(ncerr, "Error when defining dimension nR in wannier nc file.")
113 :
114 : ! define variables
115 : call ab_define_var(self%ncid, [self%d_ndim, self%d_nR], self%i_Rlist, &
116 9 : & NF90_INT, "Rlist", "List of R vectors", "dimensionless")
117 :
118 : call ab_define_var(self%ncid, [self%d_nbasis, self%d_nwann, self%d_nR], &
119 12 : & self%i_wannR_real, NF90_DOUBLE, "wannier_function_real", "The real part of the Wannier function", wannR_unit)
120 :
121 : call ab_define_var(self%ncid, [self%d_nbasis, self%d_nwann, self%d_nR], &
122 12 : & self%i_wannR_imag, NF90_DOUBLE, "wannier_function_imag", "The imaginary part of the Wannier function", wannR_unit)
123 :
124 : call ab_define_var(self%ncid, [self%d_nwann, self%d_nwann, self%d_nR], &
125 12 : & self%i_HwannR_real, NF90_DOUBLE, "HamR_real", "The real part of the Wannier Hamiltonian", HwannR_unit)
126 :
127 : call ab_define_var(self%ncid, [self%d_nwann, self%d_nwann, self%d_nR], &
128 12 : & self%i_HwannR_imag, NF90_DOUBLE, "HamR_imag", "The imaginary part of the Wannier Hamiltonian", HwannR_unit)
129 3 : ncerr = nf90_enddef(self%ncid)
130 3 : NCF_CHECK_MSG(ncerr, "Error when ending def mode in wannier netcdf file")
131 :
132 : ! set variables
133 :
134 9 : ncerr = nf90_put_var(self%ncid, self%i_Rlist, Rlist, start=[1, 1], count=[3, nR])
135 3 : NCF_CHECK_MSG(ncerr, "Error when writting Rlist in wannier netcdf file.")
136 :
137 : ncerr = nf90_put_var(self%ncid, self%i_wannR_real, real(real(wannR)), &
138 9420 : & start=[1, 1], count=[nbasis, nwann, nR])
139 3 : NCF_CHECK_MSG(ncerr, "Error when writting WannR_real in wannier netcdf file.")
140 :
141 : ncerr = nf90_put_var(self%ncid, self%i_wannR_imag, real(aimag(wannR)), &
142 9420 : & start=[1, 1], count=[nbasis, nwann, nR])
143 3 : NCF_CHECK_MSG(ncerr, "Error when writting WannR_imag in wannier netcdf file.")
144 :
145 :
146 :
147 : ncerr = nf90_put_var(self%ncid, self%i_HwannR_real, real(real(HwannR)), &
148 2508 : & start=[1, 1], count=[nwann, nwann, nR])
149 3 : NCF_CHECK_MSG(ncerr, "Error when writting HwannR_real in wannier netcdf file.")
150 :
151 : ncerr = nf90_put_var(self%ncid, self%i_HwannR_imag, real(aimag(HwannR)), &
152 2508 : & start=[1, 1], count=[nwann, nwann, nR])
153 3 : NCF_CHECK_MSG(ncerr, "Error when writting HwannR_imag in wannier netcdf file.")
154 :
155 3 : end subroutine write_wann
156 :
157 : !---------------------------------------------------------------------
158 : !@brief close the wannier netcdf file
159 : !---------------------------------------------------------------------
160 3 : subroutine close_file(self)
161 : class(IOwannNC), intent(inout):: self
162 : integer:: ncerr
163 3 : ncerr = nf90_close(self%ncid)
164 3 : NCF_CHECK_MSG(ncerr, "Error close wannier netcdf file.")
165 3 : end subroutine close_file
166 :
167 : !---------------------------------------------------------------------
168 : !@brief write the Amnk matrix in the wannier netcdf file
169 : !---------------------------------------------------------------------
170 3 : subroutine write_Amnk(self, nkpt, nband, nwann, kpoints, Amnk)
171 : class(IOwannNC), intent(inout):: self
172 : real(dp), intent(in):: kpoints(:, :)
173 : integer, intent(in):: nkpt, nband, nwann
174 : !real(dp), intent(in):: eigvals(:,:)
175 : complex(dp), intent(in):: Amnk(:,:, :)
176 : integer:: ncerr
177 :
178 3 : ncerr = nf90_redef(self%ncid)
179 3 : NCF_CHECK_MSG(ncerr, "Error starting redef in wannier netcdf file")
180 :
181 3 : ncerr = nf90_def_dim(self%ncid, "nkpt", nkpt, self%d_nkpt)
182 3 : NCF_CHECK_MSG(ncerr, "Error defining nkpt in wannier netcdf file")
183 :
184 3 : ncerr = nf90_def_dim(self%ncid, "nband", nband, self%d_nband)
185 3 : NCF_CHECK_MSG(ncerr, "Error defining nband in wannier netcdf file")
186 :
187 : call ab_define_var(self%ncid, [self%d_ndim, self%d_nkpt], &
188 : & self%i_kpts, NF90_DOUBLE, "kpoints", &
189 9 : &"KPOINTS" , "dimensionless")
190 :
191 : !call ab_define_var(self%ncid, [self%d_nband, self%d_nkpt], &
192 : ! & self%i_eigvals, NF90_DOUBLE, "eigvals", &
193 : ! &"EIGen VALueS" , "eV")
194 :
195 : call ab_define_var(self%ncid, [self%d_nband, self%d_nwann, self%d_nkpt], &
196 : & self%i_Amnk_real, NF90_DOUBLE, "Amnk_real", &
197 12 : &"The Amnk matrix: the REAL part" , "unitless")
198 :
199 : call ab_define_var(self%ncid, [self%d_nband, self%d_nwann, self%d_nkpt], &
200 : & self%i_Amnk_imag, NF90_DOUBLE, "Amnk_imag", &
201 12 : &"The Amnk matrix: the imaginary part" , "unitless")
202 :
203 3 : ncerr = nf90_enddef(self%ncid)
204 3 : NCF_CHECK_MSG(ncerr, "Error ending redef in wannier netcdf file")
205 :
206 9 : ncerr = nf90_put_var(self%ncid, self%i_kpts, kpoints, start=[1, 1], count=[3, nkpt])
207 3 : NCF_CHECK_MSG(ncerr, "Error when writting kpoints in wannier netcdf file.")
208 :
209 : !ncerr = nf90_put_var(self%ncid, self%i_eigvals, eigvals, start=[1, 1], count=[nband, nkpt])
210 : !NCF_CHECK_MSG(ncerr, "Error when writting eigvals in wannier netcdf file.")
211 :
212 : ncerr = nf90_put_var(self%ncid, self%i_Amnk_real, real(real(Amnk)), &
213 9420 : & start=[1, 1], count=[nband, nwann, nkpt])
214 3 : NCF_CHECK_MSG(ncerr, "Error when writting Amnk_real in wannier netcdf file.")
215 :
216 : ncerr = nf90_put_var(self%ncid, self%i_Amnk_imag, real(aimag(Amnk)), &
217 9420 : & start=[1, 1], count=[nband, nwann, nkpt])
218 3 : NCF_CHECK_MSG(ncerr, "Error when writting Amnk_imag in wannier netcdf file.")
219 :
220 3 : end subroutine write_Amnk
221 :
222 : !---------------------------------------------------------------------
223 : !@brief write the structure information in the wannier netcdf file
224 : !@param natom number of atoms
225 : !@param cell the cell vectors
226 : !@param numbers the atomic numbers
227 : !@param masses the atomic masses
228 : !@param xred the reduced coordinates of the atoms
229 : !---------------------------------------------------------------------
230 0 : subroutine write_atoms(self, natom, cell, numbers, masses, xred)
231 : class(IOwannNC), intent(inout):: self
232 : integer, intent(in):: natom
233 : integer, intent(in):: numbers(:)
234 : real(dp), intent(in):: cell(:,:), masses(:), xred(:, :)
235 :
236 : integer:: ncerr
237 0 : ncerr = nf90_redef(self%ncid)
238 0 : NCF_CHECK_MSG(ncerr, "Error starting redef in wannier netcdf file")
239 0 : ncerr = nf90_def_dim(self%ncid, "three", 3, self%d_three)
240 0 : NCF_CHECK_MSG(ncerr, "Error defining three in wannier netcdf file")
241 :
242 0 : ncerr = nf90_def_dim(self%ncid, "natom", natom, self%d_natom)
243 0 : NCF_CHECK_MSG(ncerr, "Error defining natom in wannier netcdf file")
244 :
245 : !integer:: i_cell, i_numbers, i_masses, i_xred, i_xcart
246 :
247 : call ab_define_var(self%ncid, [self%d_three, self%d_three], &
248 : & self%i_cell, NF90_DOUBLE, "atomic_cell", &
249 0 : &"ATOMic CELL" , "Angstrom")
250 :
251 : call ab_define_var(self%ncid, [ self%d_natom], &
252 : & self%i_numbers, NF90_DOUBLE, "atomic_numbers", &
253 0 : &"ATOMic NUMBERS" , "atomic unit")
254 :
255 : call ab_define_var(self%ncid, [ self%d_natom], &
256 : & self%i_masses, NF90_DOUBLE, "atomic_masses", &
257 0 : &"ATOMic MASSES" , "atomic unit")
258 :
259 : call ab_define_var(self%ncid, [self%d_three, self%d_natom], &
260 : & self%i_xred, NF90_DOUBLE, "atomic_xred", &
261 0 : &"ATOMic structure: Reduced positions" , "dimensionless")
262 :
263 : call ab_define_var(self%ncid, [self%d_three, self%d_natom], &
264 : & self%i_xcart, NF90_DOUBLE, "atomic_xcart", &
265 0 : &"ATOMic structure: CARTesian positions" , "Angstrom")
266 :
267 :
268 0 : ncerr = nf90_enddef(self%ncid)
269 0 : NCF_CHECK_MSG(ncerr, "Error ending redef in wannier netcdf file")
270 :
271 0 : ncerr = nf90_put_var(self%ncid, self%i_cell, cell, start=[1, 1], count=[3, 3])
272 0 : NCF_CHECK_MSG(ncerr, "Error when writting atomic_cell in wannier netcdf file.")
273 :
274 0 : ncerr = nf90_put_var(self%ncid, self%i_numbers, numbers, start=[1], count=[natom])
275 0 : NCF_CHECK_MSG(ncerr, "Error when writting atomic_numbers in wannier netcdf file.")
276 :
277 0 : ncerr = nf90_put_var(self%ncid, self%i_masses, masses, start=[1], count=[natom])
278 0 : NCF_CHECK_MSG(ncerr, "Error when writting atomic_masses in wannier netcdf file.")
279 :
280 0 : ncerr = nf90_put_var(self%ncid, self%i_xred, xred, start=[1, 1], count=[3, natom])
281 0 : NCF_CHECK_MSG(ncerr, "Error when writting atomic_xred in wannier netcdf file.")
282 :
283 : !ncerr = nf90_put_var(self%ncid, self%i_xcart, xcart, start=[1, 1], count=[3, natom])
284 : !NCF_CHECK_MSG(ncerr, "Error when writting atomic_xcart in wannier netcdf file.")
285 0 : end subroutine write_atoms
286 :
287 0 : end module m_wann_netcdf
288 :
289 : !!***
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