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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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