Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief module provides variables for the TMC analysis tool
10 : !> \par History
11 : !> 02.2013 created [Mandes Schoenherr]
12 : !> \author Mandes
13 : ! **************************************************************************************************
14 :
15 : MODULE tmc_analysis_types
16 : USE cell_types, ONLY: cell_type
17 : USE kinds, ONLY: default_path_length,&
18 : default_string_length,&
19 : dp
20 : USE tmc_tree_types, ONLY: tree_type
21 : USE tmc_types, ONLY: tmc_atom_type
22 : #include "../base/base_uses.f90"
23 :
24 : IMPLICIT NONE
25 :
26 : PRIVATE
27 :
28 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_analysis_types'
29 :
30 : PUBLIC :: tmc_analysis_env, tmc_ana_list_type
31 : PUBLIC :: tmc_ana_env_create, tmc_ana_env_release
32 : PUBLIC :: tmc_ana_density_create
33 : PUBLIC :: pair_correl_type, tmc_ana_pair_correl_create, &
34 : search_pair_in_list, atom_pairs_type
35 : PUBLIC :: dipole_moment_type, tmc_ana_dipole_moment_create
36 : PUBLIC :: tmc_ana_dipole_analysis_create
37 : PUBLIC :: tmc_ana_displacement_create
38 :
39 : CHARACTER(LEN=default_path_length), PARAMETER, &
40 : PUBLIC :: tmc_ana_density_file_name = "tmc_ana_density.dat"
41 : CHARACTER(LEN=default_path_length), PARAMETER, &
42 : PUBLIC :: tmc_ana_pair_correl_file_name = "tmc_ana_g_r.dat"
43 :
44 : INTEGER, PARAMETER, PUBLIC :: ana_type_default = 0
45 : INTEGER, PARAMETER, PUBLIC :: ana_type_ice = 1
46 : INTEGER, PARAMETER, PUBLIC :: ana_type_sym_xyz = 2
47 :
48 : TYPE tmc_ana_list_type
49 : TYPE(tmc_analysis_env), POINTER :: temp => NULL()
50 : END TYPE tmc_ana_list_type
51 :
52 : TYPE tmc_analysis_env
53 : INTEGER :: io_unit = -1
54 : CHARACTER(len=default_string_length), &
55 : DIMENSION(:), POINTER :: dirs => NULL()
56 : CHARACTER(LEN=default_path_length) :: out_file_prefix = ""
57 : INTEGER :: conf_offset = 0
58 : TYPE(cell_type), POINTER :: cell => NULL()
59 : TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms => NULL()
60 : INTEGER :: dim_per_elem = 3
61 : INTEGER :: nr_dim = -1
62 : REAL(KIND=dp) :: temperature = 0.0_dp
63 : TYPE(tree_type), POINTER :: last_elem => NULL()
64 : INTEGER :: from_elem = -1, to_elem = -1
65 : INTEGER :: id_traj = -1, id_cell = -1, id_frc = -1, id_dip = -1, id_ener = -1
66 : INTEGER :: lc_traj = 0, lc_cell = 0, lc_frc = 0, lc_dip = 0, lc_ener = 0
67 : CHARACTER(LEN=default_path_length) :: costum_pos_file_name = ""
68 : CHARACTER(LEN=default_path_length) :: costum_dip_file_name = ""
69 : CHARACTER(LEN=default_path_length) :: costum_cell_file_name = ""
70 : LOGICAL :: restart = .TRUE., restarted = .FALSE.
71 : LOGICAL :: print_test_output = .FALSE.
72 :
73 : TYPE(density_3d_type), POINTER :: density_3d => NULL()
74 : TYPE(pair_correl_type), POINTER :: pair_correl => NULL()
75 : TYPE(dipole_moment_type), POINTER :: dip_mom => NULL()
76 : TYPE(dipole_analysis_type), POINTER :: dip_ana => NULL()
77 : TYPE(displacement_type), POINTER :: displace => NULL()
78 : END TYPE tmc_analysis_env
79 :
80 : TYPE density_3d_type
81 : INTEGER :: conf_counter = 0
82 : INTEGER, DIMENSION(3) :: nr_bins = 0
83 : REAL(KIND=dp) :: sum_vol = 0.0_dp
84 : REAL(KIND=dp) :: sum_vol2 = 0.0_dp
85 : REAL(KIND=dp), DIMENSION(3) :: sum_box_length = 0.0_dp
86 : REAL(KIND=dp), DIMENSION(3) :: sum_box_length2 = 0.0_dp
87 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: sum_density => NULL(), sum_dens2 => NULL()
88 : LOGICAL :: print_dens = .TRUE.
89 : END TYPE density_3d_type
90 :
91 : TYPE pair_correl_type
92 : INTEGER :: conf_counter = 0
93 : INTEGER :: nr_bins = 0
94 : REAL(KIND=dp) :: step_length = -1.0_dp
95 : TYPE(atom_pairs_type), DIMENSION(:), POINTER :: pairs => NULL()
96 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: g_r => NULL()
97 : REAL(KIND=dp) :: sum_box_scale(3) = 0.0_dp
98 : END TYPE pair_correl_type
99 :
100 : TYPE atom_pairs_type
101 : CHARACTER(LEN=default_string_length) :: f_n = ""
102 : CHARACTER(LEN=default_string_length) :: s_n = ""
103 : INTEGER :: pair_count = 0
104 : END TYPE atom_pairs_type
105 :
106 : TYPE dipole_moment_type
107 : INTEGER :: conf_counter = 0
108 : TYPE(tmc_atom_type), DIMENSION(:), POINTER :: charges_inp => NULL()
109 : REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL()
110 : REAL(KIND=dp), DIMENSION(:), POINTER :: last_dip_cl => NULL()
111 : LOGICAL :: print_cl_dip = .TRUE.
112 : END TYPE dipole_moment_type
113 :
114 : TYPE dipole_analysis_type
115 : REAL(KIND=dp) :: conf_counter = 0
116 : INTEGER :: ana_type = -1
117 : LOGICAL :: print_diel_const_traj = .TRUE.
118 : ! squared dipoles per volume
119 : REAL(KIND=dp) :: mu2_pv_s = 0.0_dp
120 : ! dipole per square root ov volume per direction
121 : REAL(KIND=dp), DIMENSION(:), POINTER :: mu_psv => NULL(), mu_pv => NULL(), mu2_pv => NULL()
122 : ! dipole dipole correlation matrix (per volume)
123 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: mu2_pv_mat => NULL()
124 :
125 : END TYPE dipole_analysis_type
126 :
127 : TYPE displacement_type
128 : INTEGER :: conf_counter = 0
129 : REAL(KIND=dp) :: disp = 0.0_dp
130 : LOGICAL :: print_disp = .TRUE.
131 : END TYPE displacement_type
132 :
133 : CONTAINS
134 :
135 : ! **************************************************************************************************
136 : !> \brief creates a new structure environment for TMC analysis
137 : !> \param tmc_ana structure with parameters for TMC analysis
138 : !> \author Mandes 02.2013
139 : ! **************************************************************************************************
140 18 : SUBROUTINE tmc_ana_env_create(tmc_ana)
141 : TYPE(tmc_analysis_env), POINTER :: tmc_ana
142 :
143 18 : CPASSERT(.NOT. ASSOCIATED(tmc_ana))
144 :
145 18 : ALLOCATE (tmc_ana)
146 :
147 18 : END SUBROUTINE tmc_ana_env_create
148 :
149 : ! **************************************************************************************************
150 : !> \brief releases the structure environment for TMC analysis
151 : !> \param tmc_ana structure with parameters for TMC analysis
152 : !> \author Mandes 02.2013
153 : ! **************************************************************************************************
154 18 : SUBROUTINE tmc_ana_env_release(tmc_ana)
155 : TYPE(tmc_analysis_env), POINTER :: tmc_ana
156 :
157 18 : CPASSERT(ASSOCIATED(tmc_ana))
158 :
159 18 : IF (ASSOCIATED(tmc_ana%dirs)) &
160 18 : DEALLOCATE (tmc_ana%dirs)
161 :
162 18 : IF (ASSOCIATED(tmc_ana%density_3d)) &
163 9 : CALL tmc_ana_dens_release(tmc_ana%density_3d)
164 18 : IF (ASSOCIATED(tmc_ana%pair_correl)) &
165 9 : CALL tmc_ana_pair_correl_release(tmc_ana%pair_correl)
166 :
167 18 : IF (ASSOCIATED(tmc_ana%dip_mom)) &
168 9 : CALL tmc_ana_dipole_moment_release(tmc_ana%dip_mom)
169 :
170 18 : IF (ASSOCIATED(tmc_ana%dip_ana)) &
171 0 : CALL tmc_ana_dipole_analysis_release(tmc_ana%dip_ana)
172 :
173 18 : IF (ASSOCIATED(tmc_ana%displace)) &
174 9 : CALL tmc_ana_displacement_release(ana_disp=tmc_ana%displace)
175 :
176 18 : DEALLOCATE (tmc_ana)
177 :
178 18 : END SUBROUTINE tmc_ana_env_release
179 :
180 : !============================================================================
181 : ! density calculations
182 : !============================================================================
183 :
184 : ! **************************************************************************************************
185 : !> \brief creates a new structure environment for TMC analysis
186 : !> \param ana_dens structure with parameters for TMC density analysis
187 : !> \param nr_bins ...
188 : !> \author Mandes 02.2013
189 : ! **************************************************************************************************
190 9 : SUBROUTINE tmc_ana_density_create(ana_dens, nr_bins)
191 : TYPE(density_3d_type), POINTER :: ana_dens
192 : INTEGER, DIMENSION(3) :: nr_bins
193 :
194 9 : CPASSERT(.NOT. ASSOCIATED(ana_dens))
195 :
196 117 : ALLOCATE (ana_dens)
197 :
198 36 : ana_dens%nr_bins(:) = nr_bins(:)
199 :
200 45 : ALLOCATE (ana_dens%sum_density(nr_bins(1), nr_bins(2), nr_bins(3)))
201 45 : ALLOCATE (ana_dens%sum_dens2(nr_bins(1), nr_bins(2), nr_bins(3)))
202 45 : ana_dens%sum_density = 0.0_dp
203 45 : ana_dens%sum_dens2 = 0.0_dp
204 9 : END SUBROUTINE tmc_ana_density_create
205 :
206 : ! **************************************************************************************************
207 : !> \brief releases the structure environment for TMC analysis
208 : !> \param ana_dens structure with parameters for TMC analysis
209 : !> \author Mandes 02.2013
210 : ! **************************************************************************************************
211 9 : SUBROUTINE tmc_ana_dens_release(ana_dens)
212 : TYPE(density_3d_type), POINTER :: ana_dens
213 :
214 9 : CPASSERT(ASSOCIATED(ana_dens))
215 :
216 9 : DEALLOCATE (ana_dens%sum_density)
217 9 : DEALLOCATE (ana_dens%sum_dens2)
218 9 : DEALLOCATE (ana_dens)
219 9 : END SUBROUTINE tmc_ana_dens_release
220 :
221 : !============================================================================
222 : ! radial distribution function
223 : !============================================================================
224 :
225 : ! **************************************************************************************************
226 : !> \brief creates a new structure environment for TMC analysis
227 : !> \param ana_pair_correl ...
228 : !> \param nr_bins ...
229 : !> \param
230 : !> \author Mandes 02.2013
231 : ! **************************************************************************************************
232 9 : SUBROUTINE tmc_ana_pair_correl_create(ana_pair_correl, nr_bins)
233 : TYPE(pair_correl_type), POINTER :: ana_pair_correl
234 : INTEGER :: nr_bins
235 :
236 9 : CPASSERT(.NOT. ASSOCIATED(ana_pair_correl))
237 45 : ALLOCATE (ana_pair_correl)
238 :
239 9 : ana_pair_correl%nr_bins = nr_bins
240 9 : END SUBROUTINE tmc_ana_pair_correl_create
241 :
242 : ! **************************************************************************************************
243 : !> \brief releases the structure environment for TMC analysis
244 : !> \param ana_pair_correl ...
245 : !> \param
246 : !> \author Mandes 02.2013
247 : ! **************************************************************************************************
248 9 : SUBROUTINE tmc_ana_pair_correl_release(ana_pair_correl)
249 : TYPE(pair_correl_type), POINTER :: ana_pair_correl
250 :
251 9 : CPASSERT(ASSOCIATED(ana_pair_correl))
252 :
253 9 : DEALLOCATE (ana_pair_correl%g_r)
254 9 : DEALLOCATE (ana_pair_correl%pairs)
255 9 : DEALLOCATE (ana_pair_correl)
256 9 : END SUBROUTINE tmc_ana_pair_correl_release
257 :
258 : ! **************************************************************************************************
259 : !> \brief search the pair of two atom types in list
260 : !> \param pair_list ...
261 : !> \param n1 atom names
262 : !> \param n2 atom names
263 : !> \param list_end ...
264 : !> \return ...
265 : !> \author Mandes 02.2013
266 : ! **************************************************************************************************
267 88635 : FUNCTION search_pair_in_list(pair_list, n1, n2, list_end) RESULT(ind)
268 : TYPE(atom_pairs_type), DIMENSION(:), POINTER :: pair_list
269 : CHARACTER(LEN=default_string_length) :: n1, n2
270 : INTEGER, OPTIONAL :: list_end
271 : INTEGER :: ind
272 :
273 : INTEGER :: last, list_nr
274 :
275 88635 : CPASSERT(ASSOCIATED(pair_list))
276 88635 : IF (PRESENT(list_end)) THEN
277 1890 : CPASSERT(list_end .LE. SIZE(pair_list))
278 1890 : last = list_end
279 : ELSE
280 86745 : last = SIZE(pair_list)
281 : END IF
282 :
283 88635 : ind = -1
284 :
285 173962 : list_search: DO list_nr = 1, last
286 : IF ((pair_list(list_nr)%f_n .EQ. n1 .AND. &
287 173935 : pair_list(list_nr)%s_n .EQ. n2) .OR. &
288 : (pair_list(list_nr)%f_n .EQ. n2 .AND. &
289 27 : pair_list(list_nr)%s_n .EQ. n1)) THEN
290 : ind = list_nr
291 : EXIT list_search
292 : END IF
293 : END DO list_search
294 88635 : END FUNCTION search_pair_in_list
295 :
296 : !============================================================================
297 : ! classical cell dipole moment
298 : !============================================================================
299 :
300 : ! **************************************************************************************************
301 : !> \brief creates a new structure environment for TMC analysis
302 : !> \param ana_dip_mom ...
303 : !> \param charge_atm ...
304 : !> \param charge ...
305 : !> \param dim_per_elem ...
306 : !> \param
307 : !> \author Mandes 02.2013
308 : ! **************************************************************************************************
309 9 : SUBROUTINE tmc_ana_dipole_moment_create(ana_dip_mom, charge_atm, charge, &
310 : dim_per_elem)
311 : TYPE(dipole_moment_type), POINTER :: ana_dip_mom
312 : CHARACTER(LEN=default_string_length), POINTER :: charge_atm(:)
313 : REAL(KIND=dp), POINTER :: charge(:)
314 : INTEGER :: dim_per_elem
315 :
316 : INTEGER :: i
317 :
318 9 : CPASSERT(.NOT. ASSOCIATED(ana_dip_mom))
319 9 : ALLOCATE (ana_dip_mom)
320 :
321 45 : ALLOCATE (ana_dip_mom%charges_inp(SIZE(charge)))
322 27 : DO i = 1, SIZE(charge)
323 18 : ana_dip_mom%charges_inp(i)%name = charge_atm(i)
324 27 : ana_dip_mom%charges_inp(i)%mass = charge(i)
325 : END DO
326 :
327 27 : ALLOCATE (ana_dip_mom%last_dip_cl(dim_per_elem))
328 : ! still the initialization routine has to be called
329 :
330 9 : END SUBROUTINE tmc_ana_dipole_moment_create
331 :
332 : ! **************************************************************************************************
333 : !> \brief releases the structure environment for TMC analysis
334 : !> \param ana_dip_mom ...
335 : !> \param
336 : !> \author Mandes 02.2013
337 : ! **************************************************************************************************
338 9 : SUBROUTINE tmc_ana_dipole_moment_release(ana_dip_mom)
339 : TYPE(dipole_moment_type), POINTER :: ana_dip_mom
340 :
341 9 : CPASSERT(ASSOCIATED(ana_dip_mom))
342 :
343 9 : IF (ASSOCIATED(ana_dip_mom%charges_inp)) DEALLOCATE (ana_dip_mom%charges_inp)
344 9 : IF (ASSOCIATED(ana_dip_mom%charges)) DEALLOCATE (ana_dip_mom%charges)
345 9 : DEALLOCATE (ana_dip_mom%last_dip_cl)
346 9 : DEALLOCATE (ana_dip_mom)
347 9 : END SUBROUTINE tmc_ana_dipole_moment_release
348 :
349 : ! **************************************************************************************************
350 : !> \brief creates a new structure environment for TMC analysis
351 : !> \param ana_dip_ana ...
352 : !> \param
353 : !> \author Mandes 02.2013
354 : ! **************************************************************************************************
355 0 : SUBROUTINE tmc_ana_dipole_analysis_create(ana_dip_ana)
356 : TYPE(dipole_analysis_type), POINTER :: ana_dip_ana
357 :
358 0 : CPASSERT(.NOT. ASSOCIATED(ana_dip_ana))
359 0 : ALLOCATE (ana_dip_ana)
360 :
361 0 : ALLOCATE (ana_dip_ana%mu_psv(3))
362 0 : ana_dip_ana%mu_psv = 0.0_dp
363 0 : ALLOCATE (ana_dip_ana%mu_pv(3))
364 0 : ana_dip_ana%mu_pv = 0.0_dp
365 0 : ALLOCATE (ana_dip_ana%mu2_pv(3))
366 0 : ana_dip_ana%mu2_pv = 0.0_dp
367 0 : ALLOCATE (ana_dip_ana%mu2_pv_mat(3, 3))
368 0 : ana_dip_ana%mu2_pv_mat = 0.0_dp
369 0 : END SUBROUTINE tmc_ana_dipole_analysis_create
370 :
371 : ! **************************************************************************************************
372 : !> \brief releases the structure environment for TMC analysis
373 : !> \param ana_dip_ana ...
374 : !> \param
375 : !> \author Mandes 02.2013
376 : ! **************************************************************************************************
377 0 : SUBROUTINE tmc_ana_dipole_analysis_release(ana_dip_ana)
378 : TYPE(dipole_analysis_type), POINTER :: ana_dip_ana
379 :
380 0 : CPASSERT(ASSOCIATED(ana_dip_ana))
381 :
382 0 : DEALLOCATE (ana_dip_ana%mu_psv)
383 0 : DEALLOCATE (ana_dip_ana%mu_pv)
384 0 : DEALLOCATE (ana_dip_ana%mu2_pv)
385 0 : DEALLOCATE (ana_dip_ana%mu2_pv_mat)
386 :
387 0 : DEALLOCATE (ana_dip_ana)
388 0 : END SUBROUTINE tmc_ana_dipole_analysis_release
389 :
390 : !============================================================================
391 : ! particle displacement in cell (from one configuration to the next)
392 : !============================================================================
393 :
394 : ! **************************************************************************************************
395 : !> \brief creates a new structure environment for TMC analysis
396 : !> \param ana_disp ...
397 : !> \param dim_per_elem ...
398 : !> \param
399 : !> \author Mandes 02.2013
400 : ! **************************************************************************************************
401 9 : SUBROUTINE tmc_ana_displacement_create(ana_disp, dim_per_elem)
402 : TYPE(displacement_type), POINTER :: ana_disp
403 : INTEGER :: dim_per_elem
404 :
405 9 : CPASSERT(.NOT. ASSOCIATED(ana_disp))
406 9 : CPASSERT(dim_per_elem .GT. 0)
407 : MARK_USED(dim_per_elem)
408 :
409 9 : ALLOCATE (ana_disp)
410 :
411 9 : END SUBROUTINE tmc_ana_displacement_create
412 :
413 : ! **************************************************************************************************
414 : !> \brief releases a structure environment for TMC analysis
415 : !> \param ana_disp ...
416 : !> \param
417 : !> \author Mandes 02.2013
418 : ! **************************************************************************************************
419 9 : SUBROUTINE tmc_ana_displacement_release(ana_disp)
420 : TYPE(displacement_type), POINTER :: ana_disp
421 :
422 9 : CPASSERT(ASSOCIATED(ana_disp))
423 :
424 9 : DEALLOCATE (ana_disp)
425 9 : END SUBROUTINE tmc_ana_displacement_release
426 0 : END MODULE tmc_analysis_types
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