Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2021 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
54 : CHARACTER(len=default_string_length), &
55 : DIMENSION(:), POINTER :: dirs
56 : CHARACTER(LEN=default_path_length) :: out_file_prefix
57 : INTEGER :: conf_offset
58 : TYPE(cell_type), POINTER :: cell
59 : TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
60 : INTEGER :: dim_per_elem = 3
61 : INTEGER :: nr_dim = -1
62 : REAL(KIND=dp) :: temperature
63 : TYPE(tree_type), POINTER :: last_elem
64 : INTEGER :: from_elem, to_elem
65 : INTEGER :: id_traj, id_cell, id_frc, id_dip, id_ener
66 : INTEGER :: lc_traj, lc_cell, lc_frc, lc_dip, lc_ener
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, restarted
71 : LOGICAL :: print_test_output
72 :
73 : TYPE(density_3d_type), POINTER :: density_3d
74 : TYPE(pair_correl_type), POINTER :: pair_correl
75 : TYPE(dipole_moment_type), POINTER :: dip_mom
76 : TYPE(dipole_analysis_type), POINTER :: dip_ana
77 : TYPE(displacement_type), POINTER :: displace
78 : END TYPE tmc_analysis_env
79 :
80 : TYPE density_3d_type
81 : INTEGER :: conf_counter
82 : INTEGER, DIMENSION(3) :: nr_bins
83 : REAL(KIND=dp) :: sum_vol
84 : REAL(KIND=dp) :: sum_vol2
85 : REAL(KIND=dp), DIMENSION(3) :: sum_box_length
86 : REAL(KIND=dp), DIMENSION(3) :: sum_box_length2
87 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: sum_density, sum_dens2
88 : LOGICAL :: print_dens
89 : END TYPE density_3d_type
90 :
91 : TYPE pair_correl_type
92 : INTEGER :: conf_counter
93 : INTEGER :: nr_bins
94 : REAL(KIND=dp) :: step_lenght
95 : TYPE(atom_pairs_type), DIMENSION(:), POINTER :: pairs
96 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: g_r
97 : REAL(KIND=dp) :: sum_box_scale(3)
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
104 : END TYPE atom_pairs_type
105 :
106 : TYPE dipole_moment_type
107 : INTEGER :: conf_counter
108 : TYPE(tmc_atom_type), DIMENSION(:), POINTER :: charges_inp
109 : REAL(KIND=dp), DIMENSION(:), POINTER :: charges
110 : REAL(KIND=dp), DIMENSION(:), POINTER :: last_dip_cl
111 : LOGICAL :: print_cl_dip = .TRUE.
112 : END TYPE dipole_moment_type
113 :
114 : TYPE dipole_analysis_type
115 : REAL(KIND=dp) :: conf_counter
116 : INTEGER :: ana_type
117 : LOGICAL :: print_diel_const_traj = .TRUE.
118 : ! squared dipoles per volume
119 : REAL(KIND=dp) :: mu2_pv_s
120 : ! dipole per square root ov volume per direction
121 : REAL(KIND=dp), DIMENSION(:), POINTER :: mu_psv, mu_pv, mu2_pv
122 : ! dipole dipole correlation matrix (per volume)
123 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: mu2_pv_mat
124 :
125 : END TYPE dipole_analysis_type
126 :
127 : TYPE displacement_type
128 : INTEGER :: conf_counter
129 : REAL(KIND=dp) :: disp
130 : LOGICAL :: print_disp
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 : NULLIFY (tmc_ana%dirs, tmc_ana%cell, tmc_ana%atoms, tmc_ana%density_3d, &
148 18 : tmc_ana%pair_correl, tmc_ana%dip_mom, tmc_ana%last_elem, &
149 18 : tmc_ana%displace, tmc_ana%dip_ana)
150 :
151 : ! file IO units set
152 18 : tmc_ana%id_traj = -1
153 18 : tmc_ana%id_cell = -1
154 18 : tmc_ana%id_frc = -1
155 18 : tmc_ana%id_dip = -1
156 18 : tmc_ana%id_ener = -1
157 : ! line counters
158 18 : tmc_ana%lc_traj = 0
159 18 : tmc_ana%lc_cell = 0
160 18 : tmc_ana%lc_frc = 0
161 18 : tmc_ana%lc_dip = 0
162 18 : tmc_ana%lc_ener = 0
163 : ! file names
164 18 : tmc_ana%out_file_prefix = ""
165 18 : tmc_ana%costum_pos_file_name = ""
166 18 : tmc_ana%costum_dip_file_name = ""
167 18 : tmc_ana%costum_cell_file_name = ""
168 18 : tmc_ana%restart = .TRUE.
169 18 : tmc_ana%restarted = .FALSE.
170 18 : tmc_ana%print_test_output = .FALSE.
171 :
172 : ! configuration control
173 18 : tmc_ana%conf_offset = 0
174 18 : tmc_ana%from_elem = -1
175 18 : tmc_ana%to_elem = -1
176 18 : END SUBROUTINE tmc_ana_env_create
177 :
178 : ! **************************************************************************************************
179 : !> \brief releases the structure environment for TMC analysis
180 : !> \param tmc_ana structure with parameters for TMC analysis
181 : !> \author Mandes 02.2013
182 : ! **************************************************************************************************
183 18 : SUBROUTINE tmc_ana_env_release(tmc_ana)
184 : TYPE(tmc_analysis_env), POINTER :: tmc_ana
185 :
186 18 : CPASSERT(ASSOCIATED(tmc_ana))
187 :
188 18 : IF (ASSOCIATED(tmc_ana%dirs)) &
189 18 : DEALLOCATE (tmc_ana%dirs)
190 :
191 18 : IF (ASSOCIATED(tmc_ana%density_3d)) &
192 9 : CALL tmc_ana_dens_release(tmc_ana%density_3d)
193 18 : IF (ASSOCIATED(tmc_ana%pair_correl)) &
194 9 : CALL tmc_ana_pair_correl_release(tmc_ana%pair_correl)
195 :
196 18 : IF (ASSOCIATED(tmc_ana%dip_mom)) &
197 9 : CALL tmc_ana_dipole_moment_release(tmc_ana%dip_mom)
198 :
199 18 : IF (ASSOCIATED(tmc_ana%dip_ana)) &
200 0 : CALL tmc_ana_dipole_analysis_release(tmc_ana%dip_ana)
201 :
202 18 : IF (ASSOCIATED(tmc_ana%displace)) &
203 9 : CALL tmc_ana_displacement_release(ana_disp=tmc_ana%displace)
204 :
205 18 : DEALLOCATE (tmc_ana)
206 :
207 18 : END SUBROUTINE tmc_ana_env_release
208 :
209 : !============================================================================
210 : ! density calculations
211 : !============================================================================
212 :
213 : ! **************************************************************************************************
214 : !> \brief creates a new structure environment for TMC analysis
215 : !> \param ana_dens structure with parameters for TMC density analysis
216 : !> \param nr_bins ...
217 : !> \author Mandes 02.2013
218 : ! **************************************************************************************************
219 9 : SUBROUTINE tmc_ana_density_create(ana_dens, nr_bins)
220 : TYPE(density_3d_type), POINTER :: ana_dens
221 : INTEGER, DIMENSION(3) :: nr_bins
222 :
223 9 : CPASSERT(.NOT. ASSOCIATED(ana_dens))
224 :
225 9 : ALLOCATE (ana_dens)
226 :
227 9 : NULLIFY (ana_dens%sum_density, ana_dens%sum_dens2)
228 :
229 36 : ana_dens%nr_bins(:) = nr_bins(:)
230 9 : ana_dens%conf_counter = 0
231 9 : ana_dens%sum_vol = 0.0_dp
232 36 : ana_dens%sum_box_length(:) = 0.0_dp
233 9 : ana_dens%sum_vol2 = 0.0_dp
234 36 : ana_dens%sum_box_length2(:) = 0.0_dp
235 :
236 45 : ALLOCATE (ana_dens%sum_density(nr_bins(1), nr_bins(2), nr_bins(3)))
237 45 : ALLOCATE (ana_dens%sum_dens2(nr_bins(1), nr_bins(2), nr_bins(3)))
238 45 : ana_dens%sum_density(:, :, :) = 0.0_dp
239 45 : ana_dens%sum_dens2(:, :, :) = 0.0_dp
240 9 : ana_dens%print_dens = .TRUE.
241 9 : END SUBROUTINE tmc_ana_density_create
242 :
243 : ! **************************************************************************************************
244 : !> \brief releases the structure environment for TMC analysis
245 : !> \param ana_dens structure with parameters for TMC analysis
246 : !> \author Mandes 02.2013
247 : ! **************************************************************************************************
248 9 : SUBROUTINE tmc_ana_dens_release(ana_dens)
249 : TYPE(density_3d_type), POINTER :: ana_dens
250 :
251 9 : CPASSERT(ASSOCIATED(ana_dens))
252 :
253 9 : DEALLOCATE (ana_dens%sum_density)
254 9 : DEALLOCATE (ana_dens%sum_dens2)
255 9 : DEALLOCATE (ana_dens)
256 9 : END SUBROUTINE tmc_ana_dens_release
257 :
258 : !============================================================================
259 : ! radial distribution function
260 : !============================================================================
261 :
262 : ! **************************************************************************************************
263 : !> \brief creates a new structure environment for TMC analysis
264 : !> \param ana_pair_correl ...
265 : !> \param nr_bins ...
266 : !> \param
267 : !> \author Mandes 02.2013
268 : ! **************************************************************************************************
269 9 : SUBROUTINE tmc_ana_pair_correl_create(ana_pair_correl, nr_bins)
270 : TYPE(pair_correl_type), POINTER :: ana_pair_correl
271 : INTEGER :: nr_bins
272 :
273 9 : CPASSERT(.NOT. ASSOCIATED(ana_pair_correl))
274 9 : ALLOCATE (ana_pair_correl)
275 :
276 9 : NULLIFY (ana_pair_correl%g_r, ana_pair_correl%pairs)
277 9 : ana_pair_correl%conf_counter = 0
278 9 : ana_pair_correl%nr_bins = nr_bins
279 9 : ana_pair_correl%step_lenght = -1.0_dp
280 36 : ana_pair_correl%sum_box_scale = 0.0_dp
281 : ! still the initialization routine has to be called
282 9 : END SUBROUTINE tmc_ana_pair_correl_create
283 :
284 : ! **************************************************************************************************
285 : !> \brief releases the structure environment for TMC analysis
286 : !> \param ana_pair_correl ...
287 : !> \param
288 : !> \author Mandes 02.2013
289 : ! **************************************************************************************************
290 9 : SUBROUTINE tmc_ana_pair_correl_release(ana_pair_correl)
291 : TYPE(pair_correl_type), POINTER :: ana_pair_correl
292 :
293 9 : CPASSERT(ASSOCIATED(ana_pair_correl))
294 :
295 9 : DEALLOCATE (ana_pair_correl%g_r)
296 9 : DEALLOCATE (ana_pair_correl%pairs)
297 9 : DEALLOCATE (ana_pair_correl)
298 9 : END SUBROUTINE tmc_ana_pair_correl_release
299 :
300 : ! **************************************************************************************************
301 : !> \brief search the pair of two atom types in list
302 : !> \param pair_list ...
303 : !> \param n1 atom names
304 : !> \param n2 atom names
305 : !> \param list_end ...
306 : !> \return ...
307 : !> \author Mandes 02.2013
308 : ! **************************************************************************************************
309 88635 : FUNCTION search_pair_in_list(pair_list, n1, n2, list_end) RESULT(ind)
310 : TYPE(atom_pairs_type), DIMENSION(:), POINTER :: pair_list
311 : CHARACTER(LEN=default_string_length) :: n1, n2
312 : INTEGER, OPTIONAL :: list_end
313 : INTEGER :: ind
314 :
315 : INTEGER :: last, list_nr
316 :
317 88635 : CPASSERT(ASSOCIATED(pair_list))
318 88635 : IF (PRESENT(list_end)) THEN
319 1890 : CPASSERT(list_end .LE. SIZE(pair_list))
320 1890 : last = list_end
321 : ELSE
322 86745 : last = SIZE(pair_list)
323 : END IF
324 :
325 88635 : ind = -1
326 :
327 173962 : list_search: DO list_nr = 1, last
328 : IF ((pair_list(list_nr)%f_n .EQ. n1 .AND. &
329 173935 : pair_list(list_nr)%s_n .EQ. n2) .OR. &
330 : (pair_list(list_nr)%f_n .EQ. n2 .AND. &
331 27 : pair_list(list_nr)%s_n .EQ. n1)) THEN
332 : ind = list_nr
333 : EXIT list_search
334 : END IF
335 : END DO list_search
336 88635 : END FUNCTION search_pair_in_list
337 :
338 : !============================================================================
339 : ! classical cell dipole moment
340 : !============================================================================
341 :
342 : ! **************************************************************************************************
343 : !> \brief creates a new structure environment for TMC analysis
344 : !> \param ana_dip_mom ...
345 : !> \param charge_atm ...
346 : !> \param charge ...
347 : !> \param dim_per_elem ...
348 : !> \param
349 : !> \author Mandes 02.2013
350 : ! **************************************************************************************************
351 9 : SUBROUTINE tmc_ana_dipole_moment_create(ana_dip_mom, charge_atm, charge, &
352 : dim_per_elem)
353 : TYPE(dipole_moment_type), POINTER :: ana_dip_mom
354 : CHARACTER(LEN=default_string_length), POINTER :: charge_atm(:)
355 : REAL(KIND=dp), POINTER :: charge(:)
356 : INTEGER :: dim_per_elem
357 :
358 : INTEGER :: i
359 :
360 9 : CPASSERT(.NOT. ASSOCIATED(ana_dip_mom))
361 9 : ALLOCATE (ana_dip_mom)
362 :
363 9 : NULLIFY (ana_dip_mom%charges_inp, ana_dip_mom%charges)
364 :
365 27 : ALLOCATE (ana_dip_mom%charges_inp(SIZE(charge)))
366 27 : DO i = 1, SIZE(charge)
367 18 : ana_dip_mom%charges_inp(i)%name = charge_atm(i)
368 27 : ana_dip_mom%charges_inp(i)%mass = charge(i)
369 : END DO
370 :
371 9 : ana_dip_mom%conf_counter = 0
372 27 : ALLOCATE (ana_dip_mom%last_dip_cl(dim_per_elem))
373 : ! still the initialization routine has to be called
374 :
375 9 : END SUBROUTINE tmc_ana_dipole_moment_create
376 :
377 : ! **************************************************************************************************
378 : !> \brief releases the structure environment for TMC analysis
379 : !> \param ana_dip_mom ...
380 : !> \param
381 : !> \author Mandes 02.2013
382 : ! **************************************************************************************************
383 9 : SUBROUTINE tmc_ana_dipole_moment_release(ana_dip_mom)
384 : TYPE(dipole_moment_type), POINTER :: ana_dip_mom
385 :
386 9 : CPASSERT(ASSOCIATED(ana_dip_mom))
387 :
388 9 : IF (ASSOCIATED(ana_dip_mom%charges_inp)) DEALLOCATE (ana_dip_mom%charges_inp)
389 9 : IF (ASSOCIATED(ana_dip_mom%charges)) DEALLOCATE (ana_dip_mom%charges)
390 9 : DEALLOCATE (ana_dip_mom%last_dip_cl)
391 9 : DEALLOCATE (ana_dip_mom)
392 9 : END SUBROUTINE tmc_ana_dipole_moment_release
393 :
394 : ! **************************************************************************************************
395 : !> \brief creates a new structure environment for TMC analysis
396 : !> \param ana_dip_ana ...
397 : !> \param
398 : !> \author Mandes 02.2013
399 : ! **************************************************************************************************
400 0 : SUBROUTINE tmc_ana_dipole_analysis_create(ana_dip_ana)
401 : TYPE(dipole_analysis_type), POINTER :: ana_dip_ana
402 :
403 0 : CPASSERT(.NOT. ASSOCIATED(ana_dip_ana))
404 0 : ALLOCATE (ana_dip_ana)
405 :
406 0 : ana_dip_ana%conf_counter = 0
407 0 : ana_dip_ana%ana_type = -1
408 0 : ana_dip_ana%mu2_pv_s = 0.0_dp
409 0 : ALLOCATE (ana_dip_ana%mu_psv(3))
410 0 : ana_dip_ana%mu_psv(:) = 0.0_dp
411 0 : ALLOCATE (ana_dip_ana%mu_pv(3))
412 0 : ana_dip_ana%mu_pv(:) = 0.0_dp
413 0 : ALLOCATE (ana_dip_ana%mu2_pv(3))
414 0 : ana_dip_ana%mu2_pv(:) = 0.0_dp
415 0 : ALLOCATE (ana_dip_ana%mu2_pv_mat(3, 3))
416 0 : ana_dip_ana%mu2_pv_mat(:, :) = 0.0_dp
417 0 : END SUBROUTINE tmc_ana_dipole_analysis_create
418 :
419 : ! **************************************************************************************************
420 : !> \brief releases the structure environment for TMC analysis
421 : !> \param ana_dip_ana ...
422 : !> \param
423 : !> \author Mandes 02.2013
424 : ! **************************************************************************************************
425 0 : SUBROUTINE tmc_ana_dipole_analysis_release(ana_dip_ana)
426 : TYPE(dipole_analysis_type), POINTER :: ana_dip_ana
427 :
428 0 : CPASSERT(ASSOCIATED(ana_dip_ana))
429 :
430 0 : DEALLOCATE (ana_dip_ana%mu_psv)
431 0 : DEALLOCATE (ana_dip_ana%mu_pv)
432 0 : DEALLOCATE (ana_dip_ana%mu2_pv)
433 0 : DEALLOCATE (ana_dip_ana%mu2_pv_mat)
434 :
435 0 : DEALLOCATE (ana_dip_ana)
436 0 : END SUBROUTINE tmc_ana_dipole_analysis_release
437 :
438 : !============================================================================
439 : ! particle displacement in cell (from one configuration to the next)
440 : !============================================================================
441 :
442 : ! **************************************************************************************************
443 : !> \brief creates a new structure environment for TMC analysis
444 : !> \param ana_disp ...
445 : !> \param dim_per_elem ...
446 : !> \param
447 : !> \author Mandes 02.2013
448 : ! **************************************************************************************************
449 9 : SUBROUTINE tmc_ana_displacement_create(ana_disp, dim_per_elem)
450 : TYPE(displacement_type), POINTER :: ana_disp
451 : INTEGER :: dim_per_elem
452 :
453 9 : CPASSERT(.NOT. ASSOCIATED(ana_disp))
454 9 : CPASSERT(dim_per_elem .GT. 0)
455 : MARK_USED(dim_per_elem)
456 :
457 9 : ALLOCATE (ana_disp)
458 :
459 9 : ana_disp%disp = 0.0_dp
460 9 : ana_disp%conf_counter = 0
461 9 : ana_disp%print_disp = .TRUE.
462 9 : END SUBROUTINE tmc_ana_displacement_create
463 :
464 : ! **************************************************************************************************
465 : !> \brief releases a structure environment for TMC analysis
466 : !> \param ana_disp ...
467 : !> \param
468 : !> \author Mandes 02.2013
469 : ! **************************************************************************************************
470 9 : SUBROUTINE tmc_ana_displacement_release(ana_disp)
471 : TYPE(displacement_type), POINTER :: ana_disp
472 :
473 9 : CPASSERT(ASSOCIATED(ana_disp))
474 :
475 9 : DEALLOCATE (ana_disp)
476 9 : END SUBROUTINE tmc_ana_displacement_release
477 0 : END MODULE tmc_analysis_types
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