Line data Source code
1 : !!****m* ABINIT/m_spin_ncfile
2 : !! NAME
3 : !! m_spin_ncfile
4 : !!
5 : !! FUNCTION
6 : !! This module contains the wrapper for writting spin hist netcdf file.
7 : !! Unlike the m_spin_potential, inside netcdf, there should be not only the
8 : !! data of magnetic atoms, but also the whole lattice (which do not move).
9 : !!
10 : !! Datatypes:
11 : !! spin_ncfile_t
12 : !!
13 : !! Subroutines:
14 : !! * spin_ncfile_t_init
15 : !! * spin_ncfile_t_write_parameters (write parameters)
16 : !! * spin_ncfile_t_def_sd (define spin dynamics related dimensions and ids)
17 : !! * spin_ncfile_t_write_primitive_cell (write primitive cell information)
18 : !! * spin_ncfile_t_write_supercell (write supercell information)
19 : !! * spin_ncfile_t_write_one_step (write one step of spin dynamics)
20 : !! * spin_ncfile_t_close (close and save netcdf file)
21 : !!
22 : !! TODO hexu: should consider carefully what to write.
23 : !!
24 : !! COPYRIGHT
25 : !! Copyright (C) 2001-2026 ABINIT group (hexu)
26 : !! This file is distributed under the terms of the
27 : !! GNU General Public License, see ~abinit/COPYING
28 : !! or http://www.gnu.org/copyleft/gpl.txt .
29 : !! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
30 : !!
31 : !! SOURCE
32 :
33 : #if defined HAVE_CONFIG_H
34 : #include "config.h"
35 : #endif
36 :
37 :
38 : #include "abi_common.h"
39 :
40 : module m_spin_ncfile
41 : use defs_basis
42 : use m_abicore
43 : use m_errors
44 : use m_xmpi
45 : use m_nctk
46 : use m_spin_hist , only: spin_hist_t
47 : use m_spin_primitive_potential, only: spin_primitive_potential_t
48 : use m_spin_potential , only: spin_potential_t
49 : use m_multibinit_dataset, only: multibinit_dtset_type
50 : !use m_multibinit_supercell, only: mb_supercell_t
51 : use m_multibinit_cell, only: mbcell_t, mbsupercell_t
52 : use m_spin_observables, only : spin_observable_t
53 : use netcdf
54 :
55 : implicit none
56 :
57 : !!***
58 :
59 : type spin_ncfile_t
60 : logical :: isopen=.False. ! if the file is open
61 : ! dimensions
62 : integer :: three, nspin, natoms, ntime, ntypat, nsublatt
63 : ! three: 3
64 : ! nspin: number of spin
65 : ! natoms: number of atoms in a structure >=nspin
66 : ! ntime: number of time step
67 : ! ntypat: number of
68 : ! nsublatt: number of spin sublattice
69 :
70 : ! file id
71 : integer :: ncerr, ncid
72 : ! variable id
73 : integer :: xred_id, typat_id, znucl_id, label_id, spin_index_id
74 : integer :: acell_id, rprimd_id
75 : ! variable ids for spin dynamics
76 : integer :: entropy_id, etotal_id, S_id, snorm_id, dsdt_id
77 : integer :: heff_id, time_id, itime_id
78 : ! entropy
79 : ! etotal: total energy
80 : ! S: spin
81 : ! snorm: magnetic moment. (norm of S)
82 : ! dsdt: dS/dt
83 : ! heff: effective magnetic field from derivative of E
84 : ! time: time
85 : ! iteme: index of time step
86 : integer :: Mst_sub_id, Mst_sub_norm_id, Mst_norm_total_id, Snorm_total_id
87 : ! Mst_sub: magnetic moment of every sub lattice, \sum_(i in I) Si, where I is a sublattice
88 : ! Mst_sub_norm: norm of magnetic momemt of every sub lattice |\sum_(i in I) Si|
89 : ! Mst_norm_total: sum of the norm of magnetic moment of every sublattice \sum_I |\sum_(i in I) Si|
90 : ! Snorm_total: \sum_i |Si|
91 :
92 : ! thermo obs
93 : integer :: chi_id, binderU4_id, Cv_id
94 : !chi: susceptibility
95 : ! binder U4:
96 : ! Cv: Specific heat
97 :
98 : ! variable ids for spin/lattice coupling
99 : ! TODO: How to do this?
100 : integer :: ihist_g_id
101 :
102 : integer :: itime
103 : ! itime: time index
104 :
105 : integer :: write_traj=0
106 : !whether to write the trajectory (S(t))
107 :
108 : character(len=fnlen) :: filename
109 : ! netcdf filename
110 : contains
111 : ! initialize
112 : procedure :: initialize
113 : ! define variables for trajectory
114 : procedure :: def_spindynamics_var
115 : ! define variables for observables
116 : procedure :: def_observable_var
117 : ! write one step of hist
118 : procedure :: write_one_step
119 : ! write the primitive cell information
120 : procedure :: write_primitive_cell
121 : ! write supercell information
122 : procedure :: write_supercell
123 : ! write parameters related to simulation
124 : procedure :: write_parameters
125 : ! close netcdf file
126 : procedure :: close
127 : end type spin_ncfile_t
128 :
129 : contains
130 :
131 : !-----------------------------------------------------------------------
132 : !> @brief initialize
133 : !> open netcdf file
134 : !> @param [in] filename: the netcdf filename
135 : !> @param [in] write_traj: whether to write full trajectory
136 : !-----------------------------------------------------------------------
137 :
138 2 : subroutine initialize(self, filename, write_traj)
139 :
140 : class(spin_ncfile_t), intent(inout):: self
141 : character(len=*),intent(in) :: filename
142 : integer, intent(in) :: write_traj
143 : integer :: ncerr
144 2 : self%itime=0
145 2 : self%write_traj=write_traj
146 2 : self%filename=trim(filename)
147 2 : self%isopen=.False.
148 :
149 2 : write(std_out,*) "Write iteration in spin history file "//trim(self%filename)//"."
150 : ! Create netCDF file
151 2 : ncerr = nf90_create(path=trim(filename), cmode=NF90_CLOBBER, ncid=self%ncid)
152 2 : NCF_CHECK_MSG(ncerr, "Error when creating netcdf history file")
153 2 : self%isopen=.True.
154 2 : ncerr =nf90_enddef(self%ncid)
155 2 : NCF_CHECK_MSG(ncerr, "Error when ending def mode in spin netcdf history file")
156 2 : end subroutine initialize
157 :
158 :
159 : !-----------------------------------------------------------------------
160 : !> @brief define variables for spin dynamics trajectory (and energy)
161 : !> @param [in] hist: the spin hist object (not histfile!)
162 : !-----------------------------------------------------------------------
163 2 : subroutine def_spindynamics_var(self, hist)
164 : class(spin_ncfile_t), intent(inout) :: self
165 : type(spin_hist_t),intent(in) :: hist
166 : integer :: ncerr
167 :
168 2 : ncerr = nf90_redef(self%ncid)
169 2 : NCF_CHECK_MSG(ncerr, "Error when starting defining trajectory variables in spin history file.")
170 : ! define dimensions
171 2 : ncerr=nf90_def_dim(self%ncid, "three", 3, self%three)
172 2 : NCF_CHECK_MSG(ncerr, "Error when defining dimension three in spin history file.")
173 2 : ncerr=nf90_def_dim(self%ncid, "nspin", hist%nspin, self%nspin )
174 2 : NCF_CHECK_MSG(ncerr, "Error when defining dimension nspin in spin history file.")
175 2 : ncerr=nf90_def_dim(self%ncid, "ntime", nf90_unlimited, self%ntime)
176 2 : NCF_CHECK_MSG(ncerr, "Error when defining dimension ntime in spin history file.")
177 : !call ab_define_var(ncid,dim1,typat_id,NF90_DOUBLE,&
178 : ! & "typat","types of atoms","dimensionless" )
179 :
180 2 : if(self%write_traj==1) then
181 : call ab_define_var(self%ncid, (/ self%three, self%nspin, self%ntime /), &
182 8 : & self%S_id, NF90_DOUBLE, "S", "Spin orientations", "dimensionless")
183 :
184 : call ab_define_var(self%ncid, (/ self%nspin, self%ntime /), &
185 6 : & self%snorm_id, NF90_DOUBLE, "snorm", "Spin norm2", "Mu_B")
186 : call ab_define_var(self%ncid, (/ self%three, self%nspin, self%ntime /), &
187 8 : & self%dsdt_id, NF90_DOUBLE, "dsdt", "Spin orientations derivative to time", "1/s")
188 :
189 : call ab_define_var(self%ncid, (/ self%three, self%nspin, self%ntime /), &
190 8 : & self%Heff_id, NF90_DOUBLE, "Heff", "Effective spin torque", "Tesla")
191 : endif
192 :
193 : call ab_define_var(self%ncid, (/ self%ntime /), &
194 4 : & self%time_id, NF90_DOUBLE, "time", "time", "s")
195 : call ab_define_var(self%ncid, (/ self%ntime /), &
196 4 : & self%etotal_id, NF90_DOUBLE, "etotal", "TOTAL energy", "Joule")
197 : call ab_define_var(self%ncid, (/ self%ntime /), &
198 4 : & self%entropy_id, NF90_DOUBLE, "entropy", "Entropy", "Joule/K")
199 :
200 : call ab_define_var(self%ncid, (/ self%ntime /), &
201 4 : & self%itime_id, NF90_INT, "itime", "index of time in spin timeline", "1")
202 :
203 2 : ncerr=nf90_enddef(self%ncid)
204 2 : NCF_CHECK_MSG(ncerr, "Error when finishing defining variables in spin history file.")
205 :
206 2 : end subroutine def_spindynamics_var
207 :
208 :
209 : !-----------------------------------------------------------------------
210 : !> @brief define varibles of observables
211 : !> @param [in] ob: the spin observalble object
212 : !-----------------------------------------------------------------------
213 2 : subroutine def_observable_var(self, ob)
214 : class(spin_ncfile_t), intent(inout) :: self
215 : type(spin_observable_t), intent(in) :: ob
216 : integer ncerr
217 :
218 2 : ncerr = nf90_redef(self%ncid)
219 2 : NCF_CHECK_MSG(ncerr, "Error when defining observable variables in spin history file.")
220 2 : ncerr = nf90_def_dim(self%ncid, "nsublatt", ob%nsublatt, self%nsublatt)
221 2 : NCF_CHECK_MSG(ncerr, "Error when defining dimension nsublatt in spin history file.")
222 : call ab_define_var(self%ncid, (/self%three, self%nsublatt, self%ntime/),&
223 8 : & self%Mst_sub_id, NF90_DOUBLE, "Mst_sub", "Sublattice staggered M", "Bohr magneton")
224 : call ab_define_var(self%ncid, (/ self%nsublatt, self%ntime/), &
225 : & self%Mst_sub_norm_id, NF90_DOUBLE, "Mst_sub_norm", &
226 6 : & "Norm of sublattice staggered M", "Bohr magneton")
227 : call ab_define_var(self%ncid, (/self%ntime/), self%Mst_norm_total_id, &
228 4 : & NF90_DOUBLE, "Mst_norm_total", "total Norm of sublattice M", "Bohr magneton")
229 : call ab_define_var(self%ncid, (/self%ntime/), self%Snorm_total_id, &
230 4 : & NF90_DOUBLE, "Snorm_sub", "Snorm of sublattice", "Bohr magneton")
231 :
232 2 : if(ob%calc_thermo_obs)then
233 : call ab_define_var(self%ncid, (/self%ntime/), self%binderU4_id, &
234 4 : & NF90_DOUBLE, "BinderU4", "Binder U4", "1")
235 : call ab_define_var(self%ncid, (/self%ntime/), self%Cv_id, &
236 4 : & NF90_DOUBLE, "Cv", "Specific heat", "Joule/K")
237 : call ab_define_var(self%ncid, (/self%ntime/), self%chi_id, &
238 4 : &NF90_DOUBLE, "chi", "magnetic susceptibility", "1")
239 : endif
240 :
241 : if(ob%calc_traj_obs)then
242 : !TODO define traj obs here
243 : endif
244 : if(ob%calc_correlation_obs)then
245 : !TODO define correlation obs here
246 : endif
247 :
248 2 : ncerr=nf90_enddef(self%ncid)
249 2 : NCF_CHECK_MSG(ncerr, "Error when finishing defining observable variables in spin history file.")
250 2 : end subroutine def_observable_var
251 :
252 : !-----------------------------------------------------------------------
253 : !> @brief write to netcdf after one step is done in a mover
254 : !> @param [in] hist: the spin hist object
255 : !> @param [in] ob : the spin observables
256 : !-----------------------------------------------------------------------
257 202 : subroutine write_one_step(self, hist, ob)
258 :
259 : class(spin_ncfile_t), intent(inout) :: self
260 : type(spin_hist_t), intent(in) :: hist
261 : type(spin_observable_t), optional, intent(in) :: ob
262 : integer :: ncerr, itime
263 202 : itime=self%itime+1
264 :
265 : !write(std_out, *) "writing spin dynamics step into spin hist netcdf file: itime: ", itime
266 202 : if(self%write_traj ==1) then
267 : ncerr=nf90_put_var(self%ncid, self%S_id, hist%S(:,:,hist%ihist_prev), &
268 1414 : & start=[1, 1, itime], count=[3, hist%nspin, 1])
269 202 : NCF_CHECK_MSG(ncerr, "Error when writting Spin orientations in spin history file.")
270 : ncerr=nf90_put_var(self%ncid, self%dsdt_id, &
271 : & hist%dsdt(:,:,hist%ihist_prev), start=[1, 1, itime], &
272 1414 : & count=[3, hist%nspin, 1])
273 202 : NCF_CHECK_MSG(ncerr, "Error when writting dSdt in spin history file.")
274 : ncerr=nf90_put_var(self%ncid, self%heff_id, &
275 1414 : & hist%heff(:,:,hist%ihist_prev), start=[1, 1, itime], count=[3, hist%nspin, 1])
276 202 : NCF_CHECK_MSG(ncerr, "Error when writting Heff in spin history file.")
277 : ncerr=nf90_put_var(self%ncid, self%snorm_id, &
278 44642 : & hist%snorm(:,hist%ihist_prev)/mu_B, start=[1, itime], count=[hist%nspin, 1])
279 202 : NCF_CHECK_MSG(ncerr, "Error when writting Snorm in spin history file.")
280 : end if
281 : !ncerr=nf90_put_var(self%ncid, self%ihist_g_id, [hist%ihist_latt(hist%ihist_prev)], start=[itime], count=[1])
282 : ncerr=nf90_put_var(self%ncid, self%itime_id, &
283 606 : & [hist%itime(hist%ihist_prev)], start=[itime], count=[1])
284 202 : NCF_CHECK_MSG(ncerr, "Error when writting itime in spin history file.")
285 : ncerr=nf90_put_var(self%ncid, self%time_id, &
286 606 : & [hist%time(hist%ihist_prev)], start=[itime], count=[1])
287 202 : NCF_CHECK_MSG(ncerr, "Error when writting time in spin history file.")
288 : ncerr=nf90_put_var(self%ncid, self%etotal_id, &
289 606 : & [hist%etot(hist%ihist_prev)], start=[itime], count=[1])
290 202 : NCF_CHECK_MSG(ncerr, "Error when writting etotal in spin history file.")
291 202 : self%itime=itime
292 :
293 202 : if(present(ob)) then
294 : ncerr=nf90_put_var(self%ncid, self%Mst_sub_id, ob%Mst_sub, &
295 0 : & start=[1, 1, itime], count=[3, ob%nsublatt, 1])
296 0 : NCF_CHECK_MSG(ncerr, "Error when writting Mst_sub in spin history file.")
297 : ncerr=nf90_put_var(self%ncid, self%Mst_sub_norm_id, ob%Mst_sub_norm, &
298 0 : & start=[ 1, itime], count=[ob%nsublatt, 1])
299 :
300 0 : NCF_CHECK_MSG(ncerr, "Error when writting Mst_sub_norm in spin history file.")
301 : ncerr=nf90_put_var(self%ncid, self%Mst_norm_total_id, [ob%Mst_norm_total], &
302 0 : & start=[itime], count=[1])
303 0 : NCF_CHECK_MSG(ncerr, "Error when writting Mst_norm_total in spin history file.")
304 : ncerr=nf90_put_var(self%ncid, self%Snorm_total_id, [ob%Snorm_total/mu_B], &
305 0 : & start=[itime], count=[1])
306 0 : NCF_CHECK_MSG(ncerr, "Error when writting Snorm_total in spin history file.")
307 : if(ob%calc_traj_obs)then
308 : endif
309 : if(ob%calc_thermo_obs)then
310 : endif
311 : if(ob%calc_correlation_obs)then
312 : endif
313 : end if
314 :
315 202 : end subroutine write_one_step
316 :
317 : !-----------------------------------------------------------------------
318 : !> @brief write information about the primitive cell
319 : !> Currently disabled.
320 : !> @param [in] prim: the primitive cell
321 : !-----------------------------------------------------------------------
322 2 : subroutine write_primitive_cell(self, prim)
323 :
324 : class(spin_ncfile_t), intent(inout) :: self
325 : type(mbcell_t) :: prim
326 :
327 : !integer :: natom
328 : integer :: nspin
329 : integer :: ms_id, rprimd_id, spin_xcart_id, gyro_ratio_id, &
330 : & gilbert_damping_id, ref_spin_orientation_id, &
331 : & ref_spin_qpoint_id, ref_spin_rotate_axis_id
332 : integer :: ncerr
333 :
334 :
335 2 : ncerr=nf90_redef(self%ncid)
336 2 : NCF_CHECK_MSG(ncerr, "Error when starting defining primitive cell variables in spin history file.")
337 :
338 : ! lattice is not yet forced to be saved in prim
339 : !ncerr=nf90_def_dim(self%ncid, "prim_natoms", prim%lattice%natom, natom )
340 : !NCF_CHECK_MSG(ncerr, "Error when defining dimension prim_natoms in spin history file.")
341 2 : ncerr=nf90_def_dim(self%ncid, "prim_nspins", prim%spin%nspin, nspin)
342 2 : NCF_CHECK_MSG(ncerr, "Error when defining dimension prim_nspins in spin history file.")
343 :
344 : call ab_define_var(self%ncid, [self%three, self%three], rprimd_id, &
345 6 : & NF90_DOUBLE, "prim_rprimd","PRIMitive cell Real space PRIMitive translations, Dimensional", "bohr")
346 : call ab_define_var(self%ncid, [nspin], ms_id, &
347 4 : & NF90_DOUBLE, "prim_ms","PRIMitive cell Magnetic moment Scalar", "muB")
348 : call ab_define_var(self%ncid, [self%three, nspin], spin_xcart_id, &
349 6 : & NF90_DOUBLE, "prim_spin_xcart","PRIMitive cell X Cartesian coordinates", "bohr")
350 : call ab_define_var(self%ncid, [self%three, nspin], ref_spin_orientation_id, &
351 6 : & NF90_DOUBLE, "prim_ref_spin_orientation","PRIMitive cell REFerence SPIN ORIENTATION", "unitless")
352 : call ab_define_var(self%ncid, [self%three], ref_spin_qpoint_id, &
353 4 : & NF90_DOUBLE, "prim_ref_spin_qpoint","PRIMitive cell REFerence SPIN QPOINT", "unitless")
354 : call ab_define_var(self%ncid, [self%three], ref_spin_rotate_axis_id, &
355 4 : & NF90_DOUBLE, "prim_ref_spin_rotate_axis","PRIMitive cell REFerence SPIN ROTATE AXIS", "unitless")
356 :
357 : call ab_define_var(self%ncid, [nspin], gilbert_damping_id, &
358 4 : & NF90_DOUBLE, "prim_gilbert_damping","PRIMitive cell GILBERT DAMPING", "a.u.")
359 :
360 : call ab_define_var(self%ncid, [nspin], gyro_ratio_id, &
361 4 : & NF90_DOUBLE, "prim_gyro_ratio","PRIMitive cell GYROmagnetic RATIO", "a.u.")
362 :
363 2 : ncerr=nf90_enddef(self%ncid)
364 :
365 2 : NCF_CHECK_MSG(ncerr, "Error when ending defining primitive cell variables in spin history file.")
366 2 : ncerr = nf90_put_var(self%ncid, rprimd_id, prim%spin%rprimd)
367 2 : NCF_CHECK_MSG(ncerr, "Error when writting rprimd in spin history file.")
368 2 : ncerr = nf90_put_var(self%ncid, ms_id, prim%spin%ms)
369 2 : NCF_CHECK_MSG(ncerr, "Error when writting ms in spin history file.")
370 2 : ncerr = nf90_put_var(self%ncid, spin_xcart_id, prim%spin%spin_positions)
371 2 : NCF_CHECK_MSG(ncerr, "Error when writting xcart in spin history file.")
372 2 : ncerr = nf90_put_var(self%ncid, ref_spin_orientation_id, prim%spin%Sref)
373 2 : NCF_CHECK_MSG(ncerr, "Error when writting ref_spin_orientation in spin history file.")
374 2 : ncerr = nf90_put_var(self%ncid, ref_spin_qpoint_id, prim%spin%ref_qpoint)
375 2 : NCF_CHECK_MSG(ncerr, "Error when writting ref_spin_qpoint in spin history file.")
376 2 : ncerr = nf90_put_var(self%ncid, ref_spin_rotate_axis_id, prim%spin%ref_rotate_axis)
377 2 : NCF_CHECK_MSG(ncerr, "Error when writting ref_spin_rotate_axis in spin history file.")
378 2 : ncerr = nf90_put_var(self%ncid, gilbert_damping_id, prim%spin%gilbert_damping)
379 2 : NCF_CHECK_MSG(ncerr, "Error when writting gilbert_damping in spin history file.")
380 2 : ncerr = nf90_put_var(self%ncid, gyro_ratio_id, prim%spin%gyro_ratio)
381 2 : NCF_CHECK_MSG(ncerr, "Error when writting gyro_ratio in spin history file.")
382 :
383 2 : end subroutine write_primitive_cell
384 :
385 : !-----------------------------------------------------------------------
386 : !> @brief write information of supercell
387 : !> - cartesian coordinates of each spin in supercell
388 : !> - R vector in supercell (as R in S_j e^iqR_j)
389 : !> - the index of spin in primitive cell (as j in S_j e&iqR_j).
390 : !> @param [in] supercell: The supercell object
391 : !-----------------------------------------------------------------------
392 2 : subroutine write_supercell(self, supercell)
393 :
394 : class(spin_ncfile_t), intent(inout) :: self
395 : type(mbsupercell_t), intent(in) :: supercell
396 : integer :: pos_id, ispin_prim_id, rvec_id, ncerr
397 : !integer :: rprimd_id, iatomsid
398 : ! sc_matric
399 :
400 2 : ncerr=nf90_redef(self%ncid)
401 2 : NCF_CHECK_MSG(ncerr, "Error when starting to redefine supercell variables in spin history file.")
402 : !call ab_define_var(self%ncid, (/self%three, self%three /), rprimd_id,&
403 : ! & NF90_DOUBLE, "rprimd", "primitive cell vectors in real space with&
404 : ! & units", "bohr")
405 : call ab_define_var(self%ncid, (/self%three, self%nspin/), pos_id, &
406 6 : & NF90_DOUBLE, "xcart_spin","position of spin in cartesian coordinates", "bohr")
407 : call ab_define_var(self%ncid, (/self%three, self%nspin/), rvec_id, &
408 6 : & NF90_INT, "Rvec", "R vector for spin in supercell", "dimensionless")
409 : call ab_define_var(self%ncid, (/self%nspin/), ispin_prim_id,&
410 4 : & NF90_INT, "ispin_prim", "index of spin in primitive cell", "dimensionless")
411 :
412 2 : ncerr=nf90_enddef(self%ncid)
413 2 : NCF_CHECK(ncerr)
414 :
415 : !ncerr=nf90_put_var(self%ncid, rprimd_id, scell%cell)
416 2 : ncerr=nf90_put_var(self%ncid, pos_id, supercell%spin%spin_positions)
417 2 : NCF_CHECK_MSG(ncerr, "Error when writting xcart_spin in spin history file.")
418 2 : ncerr=nf90_put_var(self%ncid, ispin_prim_id, supercell%spin%ispin_prim)
419 2 : NCF_CHECK_MSG(ncerr, "Error when writting ispin_prim in spin history file.")
420 2 : ncerr=nf90_put_var(self%ncid, rvec_id, supercell%spin%rvec)
421 2 : NCF_CHECK_MSG(ncerr, "Error when writting Rvec in spin history file.")
422 : ! ncerr=nf90_put_var(self%ncid, iatoms_id, scell%iatoms)
423 2 : end subroutine write_supercell
424 :
425 : !-----------------------------------------------------------------------
426 : !> @brief write parameters into hist file
427 : !> @param [in] params: parameters from input
428 : !-----------------------------------------------------------------------
429 2 : subroutine write_parameters(self, params)
430 : class(spin_ncfile_t), intent(inout) :: self
431 : type(multibinit_dtset_type) :: params
432 :
433 : integer :: qpoint_id, temperature_id, dt_id, mfield_id, ncell_id
434 : integer :: dim0(0)
435 : integer :: ncerr
436 2 : ncerr=nf90_redef(self%ncid)
437 2 : NCF_CHECK_MSG(ncerr, "Error when starting to redefining parameters in spin history file.")
438 : ! dims
439 : ! vars
440 : call ab_define_var(self%ncid, (/self%three/), qpoint_id, NF90_DOUBLE,&
441 4 : & "spin_projection_qpoint", "spin QPOINT", "dimensionless")
442 : ! TODO should change ncell to 3*3 matrix
443 : call ab_define_var(self%ncid, (/self%three/), ncell_id, NF90_INT, "ncell",&
444 4 : & "supercell matrix (only diagonal)", "dimensionless")
445 : call ab_define_var(self%ncid, dim0, temperature_id, NF90_DOUBLE,&
446 2 : & "spin_temperature", "Spin temperature", "Kelvin")
447 : call ab_define_var(self%ncid, dim0, dt_id, NF90_DOUBLE, "spin_dt", "Spin&
448 2 : & time step", "second")
449 : call ab_define_var(self%ncid, (/self%three/), mfield_id, NF90_DOUBLE,&
450 4 : & "spin_mag_field", "magnetic field for spin dynamics", "Tesla")
451 : !ncerr=nf90_def_var(self%ncid, "ncell", NF90_INT, [self%three], ncell_id)
452 : !ncerr=nf90_def_var(self%ncid, "spin_temperature", NF90_DOUBLE,
453 : !temperature_id)
454 : !ncerr=nf90_def_var(self%ncid, "spin_dt", NF90_DOUBLE, dt_id)
455 : !ncerr=nf90_def_var(self%ncid, "spin_mag_field", NF90_DOUBLE, [self%three],
456 : !mfield_id)
457 :
458 2 : ncerr=nf90_enddef(self%ncid)
459 2 : NCF_CHECK(ncerr)
460 : ! put vars
461 2 : ncerr=nf90_put_var(self%ncid, qpoint_id, params%spin_projection_qpoint)
462 2 : NCF_CHECK_MSG(ncerr, "Error when writting spin_projection_qpoint in spin history file.")
463 2 : ncerr=nf90_put_var(self%ncid, ncell_id, params%ncell)
464 2 : NCF_CHECK_MSG(ncerr, "Error when writting ncell in spin history file.")
465 2 : ncerr=nf90_put_var(self%ncid, temperature_id, params%spin_temperature*Ha_K)
466 2 : NCF_CHECK_MSG(ncerr, "Error when writting spin_temperature in spin history file.")
467 2 : ncerr=nf90_put_var(self%ncid, dt_id, params%spin_dt*Time_Sec)
468 2 : NCF_CHECK_MSG(ncerr, "Error when writting spin_dt in spin history file.")
469 8 : ncerr=nf90_put_var(self%ncid, mfield_id, params%spin_mag_field/Bfield_Tesla)
470 2 : NCF_CHECK_MSG(ncerr, "Error when writting spin_mag_field in spin history file.")
471 2 : end subroutine write_parameters
472 :
473 : !-----------------------------------------------------------------------
474 : !> @brief close hist file
475 : !-----------------------------------------------------------------------
476 2 : subroutine close(self)
477 :
478 : class(spin_ncfile_t), intent(inout) :: self
479 : integer :: ncerr
480 2 : if (self%isopen) then
481 2 : write(std_out, *) "Closing spin history file "//trim(self%filename)//"."
482 2 : ncerr=nf90_close(self%ncid)
483 2 : NCF_CHECK_MSG(ncerr, "close netcdf spin history file"//trim(self%filename)//".")
484 : end if
485 2 : end subroutine close
486 :
487 0 : end module m_spin_ncfile
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