(git:1f285aa)
input_cp2k_tmc.F
Go to the documentation of this file.
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 !> \par History
10 !> 06.2013 split input_cp2k into smaller modules
11 !> \author Mandes
12 ! **************************************************************************************************
13 MODULE input_cp2k_tmc
14  USE bibliography, ONLY: schonherr2014
15  USE input_cp2k_mm, ONLY: create_charge_section
16  USE input_keyword_types, ONLY: keyword_create,&
17  keyword_release,&
18  keyword_type
19  USE input_section_types, ONLY: section_add_keyword,&
20  section_add_subsection,&
21  section_create,&
22  section_release,&
23  section_type
24  USE input_val_types, ONLY: char_t,&
25  integer_t,&
26  real_t
27  USE kinds, ONLY: dp
28  USE tmc_stati, ONLY: tmc_default_dot_file_name,&
29  tmc_default_unspecified_name
30 #include "../base/base_uses.f90"
31 
32  IMPLICIT NONE
33  PRIVATE
34 
35  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
36  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_tmc'
37 
38  PUBLIC :: create_tmc_section
39 
40 CONTAINS
41 
42 ! **************************************************************************************************
43 !> \brief creates the TreeMonteCarlo subsection
44 !> \param section the section to be created
45 !> \author Mandes
46 ! **************************************************************************************************
47  SUBROUTINE create_tmc_section(section)
48  TYPE(section_type), POINTER :: section
49 
50  TYPE(keyword_type), POINTER :: keyword
51  TYPE(section_type), POINTER :: subsection
52 
53  cpassert(.NOT. ASSOCIATED(section))
54  CALL section_create( &
55  section, __location__, name="TMC", &
56  description="A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements", &
57  citations=(/schonherr2014/), &
58  n_keywords=1, n_subsections=1, repeats=.false.)
59 
60  NULLIFY (keyword, subsection)
61 
62  ! size of a group calculating the exact energy
63  CALL keyword_create(keyword, __location__, &
64  name="GROUP_ENERGY_SIZE", &
65  description="amount of CPUs per group for energy calculation", &
66  usage="GROUP_ENERGY_SIZE {INTEGER}", &
67  default_i_val=1)
68  CALL section_add_keyword(section, keyword)
69  CALL keyword_release(keyword)
70 
71  ! size of a group calculating the exact energy
72  CALL keyword_create(keyword, __location__, &
73  name="GROUP_ENERGY_NR", &
74  description="amount of groups for exact energy calculation", &
75  usage="GROUP_ENERGY_NR {INTEGER}", &
76  default_i_val=1)
77  CALL section_add_keyword(section, keyword)
78  CALL keyword_release(keyword)
79 
80  ! size of a group calculating the exact energy
81  CALL keyword_create(keyword, __location__, &
82  name="GROUP_CC_SIZE", &
83  description="amount of of CPUs per group for configurational change", &
84  usage="GROUP_CC_SIZE {INTEGER}", &
85  default_i_val=0)
86  CALL section_add_keyword(section, keyword)
87  CALL keyword_release(keyword)
88 
89  ! size of a group calculating the exact energy
90  CALL keyword_create(keyword, __location__, &
91  name="GROUP_ANLYSIS_NR", &
92  description="amount of groups (cores) for analysing the configurations", &
93  usage="GROUP_ANALYSIS_NR {INTEGER}", &
94  default_i_val=1, lone_keyword_i_val=1)
95  CALL section_add_keyword(section, keyword)
96  CALL keyword_release(keyword)
97 
98  CALL keyword_create(keyword, __location__, &
99  name="NUM_MC_ELEM", &
100  description="the minimum Markov Chain elements, to be sampled", &
101  usage="NUM_MC_ELEM {INTEGER}", &
102  default_i_val=-1)
103  CALL section_add_keyword(section, keyword)
104  CALL keyword_release(keyword)
105 
106  ! the start value for the random number generator
107  CALL keyword_create(keyword, __location__, &
108  name="RND_DETERMINISTIC", &
109  description="the initialisation number for the random number generator", &
110  usage="RND_INIT {INTEGER}", &
111  default_i_val=-1)
112  CALL section_add_keyword(section, keyword)
113  CALL keyword_release(keyword)
114 
115  CALL keyword_create(keyword, __location__, &
116  name="TASK_TYPE", &
117  description="Select specialized types. Selectable: "// &
118  "IDEAL_GAS (constant configuration energy E=0.0)", &
119  usage="TASK_TYPE {OPTION}", &
120  default_c_val="", lone_keyword_c_val=tmc_default_unspecified_name)
121  CALL section_add_keyword(section, keyword)
122  CALL keyword_release(keyword)
123 
124  CALL keyword_create(keyword, __location__, &
125  name="NR_TEMPERATURE", &
126  description="the number of different temperature for parallel tempering", &
127  usage="NR_TEMP {INTEGER}", &
128  default_i_val=1)
129  CALL section_add_keyword(section, keyword)
130  CALL keyword_release(keyword)
131 
132  CALL keyword_create(keyword, __location__, &
133  name="TEMPERATURE", &
134  description="one temperature OR for parallel tempering: "// &
135  "Tmin Tmax or each temperature T1 T2 T3 ..."// &
136  " If every single temperature is specified, "// &
137  "do NOT use keyword NR_TEMPERATURE", &
138  usage="TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} ...", &
139  default_r_vals=(/330.0_dp/), &
140  n_var=-1, type_of_var=real_t)
141  CALL section_add_keyword(section, keyword)
142  CALL keyword_release(keyword)
143 
144  CALL keyword_create(keyword, __location__, &
145  name="NUM_MV_ELEM_IN_CELL", &
146  description="the number of elements (atoms or molecules) "// &
147  "moves in cell or sub box. "// &
148  "if 0 all elements are moved once in a MC move", &
149  usage="NUM_MV_ELEM_IN_CELL {INTEGER}", &
150  default_i_val=0)
151  CALL section_add_keyword(section, keyword)
152  CALL keyword_release(keyword)
153 
154 ! CALL keyword_create(keyword, __LOCATION__,&
155 ! name="NR_NMC_STEPS",&
156 ! description="the number of Nested Mont Carlo moves with in one MC move "//&
157 ! "should be huge enough to reach euilibrium state", &
158 ! usage="NR_NMC_STEPS {INTEGER}",&
159 ! default_i_val=-1)
160 ! CALL section_add_keyword(section,keyword)
161 ! CALL keyword_release(keyword)
162 
163  ! the moves MOVE_TYPE on exact potential
164  CALL create_tmc_move_type_section(subsection)
165  CALL section_add_subsection(section, subsection)
166  CALL section_release(subsection)
167 
168  ! the moves MOVE_TYPE on approx potential
169  CALL create_tmc_nmc_move_type_section(subsection)
170  CALL section_add_subsection(section, subsection)
171  CALL section_release(subsection)
172 
173  CALL keyword_create(keyword, __location__, &
174  name="SUB_BOX", &
175  description="specifies the size ot the sub box. "// &
176  "Standard moves only within subbox of random position, "// &
177  "to compensate the potential difference of the approximate potential.", &
178  usage="SUB_BOX {REAL} {REAL} {REAL} OR SUB_BOX {REAL} for cubic", &
179  default_r_vals=(/-1.0_dp/), &
180  n_var=-1, type_of_var=real_t)
181  CALL section_add_keyword(section, keyword)
182  CALL keyword_release(keyword)
183 
184  CALL keyword_create(keyword, __location__, &
185  name="PRESSURE", &
186  description="enables NPT calculation with specified constant pressure [bar]", &
187  usage="PRESSURE {REAL}", &
188  default_r_val=-1.0_dp)
189  CALL section_add_keyword(section, keyword)
190  CALL keyword_release(keyword)
191 
192  CALL keyword_create(keyword, __location__, &
193  name="VOLUME_ISOTROPIC", &
194  description="volume move is equal in each direction", &
195  usage="VOLUME_ISOTROPIC {LOGICAL}", &
196  default_l_val=.true., lone_keyword_l_val=.true.)
197  CALL section_add_keyword(section, keyword)
198  CALL keyword_release(keyword)
199 
200  CALL keyword_create(keyword, __location__, &
201  name="MOVE_CENTER_OF_MASS", &
202  description="Moves the center of mass of defined molecules (in volume moves)", &
203  usage="MOVE_CENTER_OF_MASS {LOGICAL}", &
204  default_l_val=.false., lone_keyword_l_val=.true.)
205  CALL section_add_keyword(section, keyword)
206  CALL keyword_release(keyword)
207 
208  CALL keyword_create(keyword, __location__, &
209  name="ESIMATE_ACC_PROB", &
210  description="set the estimation of the acceptance probability using run time information of the energy", &
211  usage="ESIMATE_ACC_PROB {LOGICAL}", &
212  default_l_val=.true.)
213  CALL section_add_keyword(section, keyword)
214  CALL keyword_release(keyword)
215 
216  CALL keyword_create(keyword, __location__, &
217  name="SPECULATIVE_CANCELING", &
218  description="enables or disables the speculative canceling. If we have further knowledge of "// &
219  "acceptance probabilities using parent acceptance or the estimated energy.", &
220  usage="SPECULATIVE_CANCELING {LOGICAL}", &
221  default_l_val=.true.)
222  CALL section_add_keyword(section, keyword)
223  CALL keyword_release(keyword)
224 
225  CALL keyword_create(keyword, __location__, &
226  name="USE_SCF_ENERGY_INFO", &
227  description="enables or disables the usage of SCF energy information for "// &
228  "estimating the acceptance probability.", &
229  usage="USE_SCF_ENERGY_INFO {LOGICAL}", &
230  default_l_val=.false., lone_keyword_l_val=.true.)
231  CALL section_add_keyword(section, keyword)
232  CALL keyword_release(keyword)
233 
234  CALL keyword_create(keyword, __location__, &
235  name="RESULT_LIST_IN_MEMORY", &
236  description="enables the storing of the whole Markov Chain", &
237  usage="RESULT_LIST_IN_MEMORY {LOGICAL}", &
238  default_l_val=.false.)
239  CALL section_add_keyword(section, keyword)
240  CALL keyword_release(keyword)
241 
242  CALL keyword_create(keyword, __location__, &
243  name="INFO_OUT_STEP_SIZE", &
244  description="the number the amount of calculated configurations between to output printings.", &
245  usage="INFO_OUT_STEP_SIZE {INTEGER}", &
246  default_i_val=1)
247  CALL section_add_keyword(section, keyword)
248  CALL keyword_release(keyword)
249 
250  CALL keyword_create(keyword, __location__, &
251  name="RESTART_IN", &
252  description="if existing use the last restart file", &
253  usage="RESTART or RSTART {FILENAME}", &
254  default_c_val="", lone_keyword_c_val=tmc_default_unspecified_name)
255  CALL section_add_keyword(section, keyword)
256  CALL keyword_release(keyword)
257 
258  CALL keyword_create(keyword, __location__, &
259  name="RESTART_OUT", &
260  description="Defines the frequency to write restart files. "// &
261  "If no frequency is specified (lone keyword) "// &
262  "the restart file is written at the end (only). "// &
263  "If the value is 0, no restart file is written at all. "// &
264  "The frequency specifies is related "// &
265  "to the calculated Markov chain elements", &
266  usage="RESTART or RESTART {INTEGER}", &
267  default_i_val=-1, lone_keyword_i_val=-9)
268  CALL section_add_keyword(section, keyword)
269  CALL keyword_release(keyword)
270 
271  CALL keyword_create(keyword, __location__, name="ENERGY_FILE_NAME", &
272  description="input file name for the exact potential energy calculation.", &
273  usage="ENERGY_FILE_NAME {filename}", &
274  default_c_val="")
275  CALL section_add_keyword(section, keyword)
276  CALL keyword_release(keyword)
277 
278 ! CALL keyword_create(keyword, __LOCATION__, name="NMC_FILE_NAME",&
279 ! description="input file name for the approximate potential for Nested Monte Carlo.",&
280 ! usage="NMC_FILE_NAME {filename}",&
281 ! default_c_val="",lone_keyword_c_val=tmc_default_unspecified_name)
282 ! CALL section_add_keyword(section,keyword)
283 ! CALL keyword_release(keyword)
284 
285  CALL keyword_create(keyword, __location__, &
286  name="PRINT_ONLY_ACC", &
287  description="printing only accepted elements of the Markov Chain.", &
288  usage="PRINT_ONLY_ACC {LOGICAL}", &
289  default_l_val=.true., lone_keyword_l_val=.true.)
290  CALL section_add_keyword(section, keyword)
291  CALL keyword_release(keyword)
292 
293  CALL keyword_create(keyword, __location__, &
294  name="PRINT_COORDS", &
295  description="printing coordinates of the Markov Chain elements", &
296  usage="PRINT_COORDS {LOGICAL}", &
297  default_l_val=.true., lone_keyword_l_val=.true.)
298  CALL section_add_keyword(section, keyword)
299  CALL keyword_release(keyword)
300 
301  CALL keyword_create(keyword, __location__, &
302  name="PRINT_FORCES", &
303  description="printing forces of the Markov Chain elements", &
304  usage="PRINT_FORCES {LOGICAL}", &
305  default_l_val=.false., lone_keyword_l_val=.true.)
306  CALL section_add_keyword(section, keyword)
307  CALL keyword_release(keyword)
308 
309  CALL keyword_create(keyword, __location__, &
310  name="PRINT_DIPOLE", &
311  description="enables the calculation and printing the exact cell dipoles"// &
312  " (only for QS methods)", &
313  usage="PRINT_DIPOLE {LOGICAL}", &
314  default_l_val=.false., lone_keyword_l_val=.true.)
315  CALL section_add_keyword(section, keyword)
316  CALL keyword_release(keyword)
317 
318  CALL keyword_create(keyword, __location__, &
319  name="PRINT_CELL", &
320  description="printing the cell vectors of the Markov Chain elements", &
321  usage="PRINT_CELL {LOGICAL}", &
322  default_l_val=.false., lone_keyword_l_val=.true.)
323  CALL section_add_keyword(section, keyword)
324  CALL keyword_release(keyword)
325 
326  CALL keyword_create(keyword, __location__, &
327  name="PRINT_ENERGIES", &
328  description="printing the different calculated energies (approximated, scf and exact)", &
329  usage="PRINT_ENERGIES {LOGICAL}", &
330  default_l_val=.false., lone_keyword_l_val=.true.)
331  CALL section_add_keyword(section, keyword)
332  CALL keyword_release(keyword)
333 
334  CALL keyword_create(keyword, __location__, name="DOT_TREE", &
335  description="file name for GrapgViz dot file", &
336  usage="DOT_TREE {filename}", &
337  default_c_val="", lone_keyword_c_val=tmc_default_dot_file_name)
338  CALL section_add_keyword(section, keyword)
339  CALL keyword_release(keyword)
340 
341  CALL keyword_create(keyword, __location__, name="ALL_CONF_FILE_NAME", &
342  description="file name for printing every single calculated configuration (e.g. for fitting).", &
343  usage="ALL_CONF_FILE_NAME {filename}", &
344  default_lc_val="")
345  CALL section_add_keyword(section, keyword)
346  CALL keyword_release(keyword)
347 
348  CALL keyword_create(keyword, __location__, &
349  name="PRINT_TEST_OUTPUT", &
350  description="printing different values for regtest comparison", &
351  usage="PRINT_TEST_OUTPUT {LOGICAL}", &
352  default_l_val=.false., lone_keyword_l_val=.true.)
353  CALL section_add_keyword(section, keyword)
354  CALL keyword_release(keyword)
355 
356  CALL create_tmc_ana_section(subsection)
357  CALL section_add_subsection(section, subsection)
358  CALL section_release(subsection)
359 
360  CALL create_tmc_ana_files(subsection)
361  CALL section_add_subsection(section, subsection)
362  CALL section_release(subsection)
363 
364  END SUBROUTINE create_tmc_section
365 
366 ! **************************************************************************************************
367 !> \brief creates the TMC section to select the move types performed within the
368 !> NMC (on approximate potential)
369 !> \param section the section to be created
370 !> \author Mandes
371 ! **************************************************************************************************
372  SUBROUTINE create_tmc_nmc_move_type_section(section)
373  TYPE(section_type), POINTER :: section
374 
375  TYPE(keyword_type), POINTER :: keyword
376  TYPE(section_type), POINTER :: subsection
377 
378  NULLIFY (subsection)
379 
380  cpassert(.NOT. ASSOCIATED(section))
381  CALL section_create(section, __location__, name="NMC_MOVES", &
382  description="This section specifies the TMC move types, "// &
383  "which are performed within the nested Monte Carlo (NMC). "// &
384  "thus using the approximate potential.", &
385  n_keywords=1, n_subsections=0, repeats=.true.)
386 
387  NULLIFY (keyword)
388 
389  CALL keyword_create(keyword, __location__, &
390  name="NR_NMC_STEPS", &
391  description="the number of Nested Mont Carlo moves with in one MC move "// &
392  "should be huge enough to reach euilibrium state", &
393  usage="NR_NMC_STEPS {INTEGER}", &
394  default_i_val=-1)
395  CALL section_add_keyword(section, keyword)
396  CALL keyword_release(keyword)
397 
398  CALL keyword_create(keyword, __location__, name="NMC_FILE_NAME", &
399  description="input file name for the approximate potential for Nested Monte Carlo.", &
400  usage="NMC_FILE_NAME {filename}", &
401  default_c_val="", lone_keyword_c_val=tmc_default_unspecified_name)
402  CALL section_add_keyword(section, keyword)
403  CALL keyword_release(keyword)
404 
405  CALL keyword_create(keyword, __location__, name="PROB", &
406  description="Defines the probability of the NMC move "// &
407  "(considering the ration between the selected other moves) "// &
408  "the probabilities of the move types in the NMC section "// &
409  "defines only the weight within the NMC steps", &
410  usage="PROB {real}", type_of_var=real_t, &
411  default_r_val=1.0_dp)
412  CALL section_add_keyword(section, keyword)
413  CALL keyword_release(keyword)
414 
415  CALL keyword_create(keyword, __location__, name="INIT_ACC_PROB", &
416  description="Defines the initial probability of accepting the move. ", &
417  usage="INIT_ACC_PROB {real}", type_of_var=real_t, &
418  default_r_val=0.5_dp, n_var=1)
419  CALL section_add_keyword(section, keyword)
420  CALL keyword_release(keyword)
421 
422  ! the moves types
423  CALL create_tmc_move_type_section(subsection)
424  CALL section_add_subsection(section, subsection)
425  CALL section_release(subsection)
426  END SUBROUTINE create_tmc_nmc_move_type_section
427 
428 ! **************************************************************************************************
429 !> \brief creates the TMC section to select the move types
430 !> \param section the section to be created
431 !> \author Mandes
432 ! **************************************************************************************************
433  SUBROUTINE create_tmc_move_type_section(section)
434  TYPE(section_type), POINTER :: section
435 
436  TYPE(keyword_type), POINTER :: keyword
437 
438  cpassert(.NOT. ASSOCIATED(section))
439  CALL section_create(section, __location__, name="MOVE_TYPE", &
440  description="This section specifies the TMC move type, "// &
441  "and its properties. "// &
442  "Selectable types are: "// &
443  "ATOM_TRANS atom translation, "// &
444  "MOL_TRANS molecule translation, "// &
445  "MOL_ROT molecule rotation, "// &
446  "PROT_REORDER proton reordering, "// &
447  "PT_SWAP Parallel Tempering swap, "// &
448  "VOL_MOVE volume change, "// &
449  "ATOM_SWAP swaps two atoms of different type.", &
450  n_keywords=1, n_subsections=0, repeats=.true.)
451 
452  NULLIFY (keyword)
453 
454  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
455  description="The name of the move type described in this section.", &
456  usage="ATOM_TRANS", default_c_val="DEFAULT")
457  CALL section_add_keyword(section, keyword)
458  CALL keyword_release(keyword)
459 
460  CALL keyword_create(keyword, __location__, name="SIZE", &
461  description="Defines the size of the move: "// &
462  "ATOM_TRANS [A], "// &
463  "MOL_TRANS [A], "// &
464  "MOL_ROT [degree], "// &
465  "PROT_REORDER [], "// &
466  "VOL_MOVE [A], "// &
467  "ATOM_SWAP", &
468  usage="SIZE {real}", type_of_var=real_t, &
469  default_r_val=-1.0_dp, n_var=1)
470  CALL section_add_keyword(section, keyword)
471  CALL keyword_release(keyword)
472 
473  CALL keyword_create(keyword, __location__, name="PROB", &
474  description="Defines the probability of the move "// &
475  "(considering the ration between the selected moves)", &
476  usage="PROB {real}", type_of_var=real_t, &
477  default_r_val=1.0_dp, n_var=1)
478  CALL section_add_keyword(section, keyword)
479  CALL keyword_release(keyword)
480 
481  CALL keyword_create(keyword, __location__, name="INIT_ACC_PROB", &
482  description="Defines the initial probability of accepting the move. ", &
483  usage="INIT_ACC_PROB {real}", type_of_var=real_t, &
484  default_r_val=0.23_dp, n_var=1)
485  CALL section_add_keyword(section, keyword)
486  CALL keyword_release(keyword)
487 
488  CALL keyword_create(keyword, __location__, name="ATOMS", &
489  description="Defines the atomic kinds involved in the move. "// &
490  "Up to now only used for the atom swap.", &
491  usage="ATOMS {KIND1} {KIND2} ... ", type_of_var=char_t, &
492  n_var=-1, repeats=.true.)
493  CALL section_add_keyword(section, keyword)
494  CALL keyword_release(keyword)
495 
496  END SUBROUTINE create_tmc_move_type_section
497 
498 ! **************************************************************************************************
499 !> \brief creates the TreeMonteCarlo subsection
500 !> \param section the section to be created
501 !> \author Mandes
502 ! **************************************************************************************************
503  SUBROUTINE create_tmc_ana_section(section)
504  TYPE(section_type), POINTER :: section
505 
506  cpassert(.NOT. ASSOCIATED(section))
507  CALL section_create(section, __location__, name="TMC_ANALYSIS", &
508  description="Analysing the Markov Chain elements with the specified methods", &
509  n_keywords=1, n_subsections=1, repeats=.false.)
510 
511  CALL create_tmc_ana_kinds(section=section)
512 
513  END SUBROUTINE create_tmc_ana_section
514 
515 ! **************************************************************************************************
516 !> \brief creates the TreeMonteCarlo subsection
517 !> \param section the section to be created
518 !> \author Mandes
519 ! **************************************************************************************************
520  SUBROUTINE create_tmc_ana_files(section)
521  TYPE(section_type), POINTER :: section
522 
523  TYPE(keyword_type), POINTER :: keyword
524 
525  NULLIFY (keyword)
526 
527  cpassert(.NOT. ASSOCIATED(section))
528  CALL section_create(section, __location__, name="TMC_ANALYSIS_FILES", &
529  description="Analysing the Markov Chain elements with the specified methods, "// &
530  "reading form default or specified files", &
531  n_keywords=1, n_subsections=1, repeats=.false.)
532 
533  CALL create_tmc_ana_kinds(section=section)
534 
535  CALL keyword_create(keyword, __location__, &
536  name="NR_TEMPERATURE", &
537  description="the number of different temperature for parallel tempering", &
538  usage="NR_TEMP {INTEGER}", &
539  default_i_val=1)
540  CALL section_add_keyword(section, keyword)
541  CALL keyword_release(keyword)
542 
543  CALL keyword_create(keyword, __location__, &
544  name="TEMPERATURE", &
545  description="one temperature OR for parallel tempering: "// &
546  "Tmin Tmax or each temperature T1 T2 T3 ..."// &
547  " If every single temperature is specified, "// &
548  "do NOT use keyword NR_TEMPERATURE", &
549  usage="TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} ...", &
550  default_r_vals=(/330.0_dp/), &
551  n_var=-1, type_of_var=real_t)
552  CALL section_add_keyword(section, keyword)
553  CALL keyword_release(keyword)
554 
555  CALL keyword_create(keyword, __location__, &
556  name="DIRECTORIES", &
557  description="Analysing multiple directories, "// &
558  "created by standard parallel MC (e.g. using TMC farming ", &
559  usage="DIRECTORIES {DIR1/} {DIR2/} ...", &
560  default_c_vals=(/"./"/), &
561  n_var=-1, type_of_var=char_t)
562  CALL section_add_keyword(section, keyword)
563  CALL keyword_release(keyword)
564 
565  CALL keyword_create(keyword, __location__, name="FORCE_ENV_FILE", &
566  description="input file name for force env, "// &
567  "to get initial configuration with dimensions and cell", &
568  usage="FORCE_ENV_FILE {filename}", &
569  default_c_val="", lone_keyword_c_val="")
570  CALL section_add_keyword(section, keyword)
571  CALL keyword_release(keyword)
572 
573  CALL keyword_create(keyword, __location__, name="POSITION_FILE", &
574  description="file name for analysing the position file", &
575  usage="POSITION_FILE {filename}", &
576  default_c_val="", lone_keyword_c_val="")
577  CALL section_add_keyword(section, keyword)
578  CALL keyword_release(keyword)
579 
580  CALL keyword_create(keyword, __location__, name="CELL_FILE", &
581  description="file name for analysing the cell file", &
582  usage="CELL_FILE {filename}", &
583  default_c_val="", lone_keyword_c_val="")
584  CALL section_add_keyword(section, keyword)
585  CALL keyword_release(keyword)
586 
587  CALL keyword_create(keyword, __location__, name="DIPOLE_FILE", &
588  description="file name for analysing the dipole file", &
589  usage="DIPOLE_FILE {filename}", &
590  default_c_val="", lone_keyword_c_val="")
591  CALL section_add_keyword(section, keyword)
592  CALL keyword_release(keyword)
593 
594  CALL keyword_create(keyword, __location__, &
595  name="START_ELEM", &
596  description="start analysis at element with number #", &
597  usage="START_ELEM {INTEGER}", &
598  default_i_val=-1)
599  CALL section_add_keyword(section, keyword)
600  CALL keyword_release(keyword)
601 
602  CALL keyword_create(keyword, __location__, &
603  name="END_ELEM", &
604  description="end analysis at element with number #", &
605  usage="END_ELEM {INTEGER}", &
606  default_i_val=-1)
607  CALL section_add_keyword(section, keyword)
608  CALL keyword_release(keyword)
609 
610  END SUBROUTINE create_tmc_ana_files
611 
612 ! **************************************************************************************************
613 !> \brief creates the TreeMonteCarlo subsection
614 !> \param section the section to be created
615 !> \author Mandes
616 ! **************************************************************************************************
617  SUBROUTINE create_tmc_ana_kinds(section)
618  TYPE(section_type), POINTER :: section
619 
620  TYPE(keyword_type), POINTER :: keyword
621  TYPE(section_type), POINTER :: subsection
622 
623  NULLIFY (subsection, keyword)
624 
625  CALL keyword_create(keyword, __location__, &
626  name="RESTART", &
627  description="Enables/disables the reading and writing of analysis restart files", &
628  usage="RESTART {LOGICAL}", &
629  default_l_val=.true., lone_keyword_l_val=.true.)
630  CALL section_add_keyword(section, keyword)
631  CALL keyword_release(keyword)
632 
633  CALL keyword_create(keyword, __location__, name="PREFIX_ANA_FILES", &
634  description="specifies a prefix for all analysis files.", &
635  usage="ANA_FILES_PREFIX {prefix}", &
636  default_c_val="")
637  CALL section_add_keyword(section, keyword)
638  CALL keyword_release(keyword)
639 
640  CALL keyword_create(keyword, __location__, &
641  name="DENSITY", &
642  description="Mass density in the simulation cell, or if specified in sub cubes", &
643  usage="DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}", &
644  default_i_vals=(/1/), &
645  n_var=-1, type_of_var=integer_t)
646  CALL section_add_keyword(section, keyword)
647  CALL keyword_release(keyword)
648 
649  CALL keyword_create(keyword, __location__, &
650  name="G_R", &
651  description="Radial Distribution Function for each pair of atoms "// &
652  "using the amount of specified bins within MAX(cell_length)/2", &
653  usage="G_R or G_R {INTEGER}", &
654  default_i_val=-1, lone_keyword_i_val=-1)
655  CALL section_add_keyword(section, keyword)
656  CALL keyword_release(keyword)
657 
658  CALL keyword_create(keyword, __location__, &
659  name="CLASSICAL_DIPOLE_MOMENTS", &
660  description="calculates the classical dipole Moment. "// &
661  "Following flag specifies if they should be written. "// &
662  "Class. Dip. Mom. are also used to unfold the exact dipole moment. ", &
663  usage="CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}", &
664  default_l_val=.true., lone_keyword_l_val=.true.)
665  CALL section_add_keyword(section, keyword)
666  CALL keyword_release(keyword)
667 
668  ! for calculating the classical dipole moment we need charges
669  CALL create_charge_section(subsection)
670  CALL section_add_subsection(section, subsection)
671  CALL section_release(subsection)
672 
673  CALL keyword_create(keyword, __location__, &
674  name="DIPOLE_ANALYSIS", &
675  description="Enables analysis of dipole moments, espacially dielectric constant. "// &
676  "An additional type can be specified, e.g. analyzing ice structures. "// &
677  "using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) "// &
678  "are regarded, only use it if this configurations have "// &
679  "all the same energy.", &
680  usage="DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}", &
681  default_c_val="", lone_keyword_c_val=tmc_default_unspecified_name)
682  CALL section_add_keyword(section, keyword)
683  CALL keyword_release(keyword)
684 
685  CALL keyword_create(keyword, __location__, &
686  name="DEVIATION", &
687  description="Calculates the deviation of the position from the last configuration", &
688  usage="DEVIATION {LOGICAL}", &
689  default_l_val=.false., lone_keyword_l_val=.true.)
690  CALL section_add_keyword(section, keyword)
691  CALL keyword_release(keyword)
692  END SUBROUTINE create_tmc_ana_kinds
693 
694 END MODULE input_cp2k_tmc
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::schonherr2014
integer, save, public schonherr2014
Definition: bibliography.F:43
input_cp2k_mm
creates the mm section of the input
Definition: input_cp2k_mm.F:16
input_cp2k_mm::create_charge_section
subroutine, public create_charge_section(section)
This section specifies the charge of the MM atoms.
Definition: input_cp2k_mm.F:869
input_cp2k_tmc
Definition: input_cp2k_tmc.F:13
input_cp2k_tmc::create_tmc_section
subroutine, public create_tmc_section(section)
creates the TreeMonteCarlo subsection
Definition: input_cp2k_tmc.F:48
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition: tmc_stati.F:15
tmc_stati::tmc_default_unspecified_name
character(len= *), parameter, public tmc_default_unspecified_name
Definition: tmc_stati.F:40
tmc_stati::tmc_default_dot_file_name
character(len= *), parameter, public tmc_default_dot_file_name
Definition: tmc_stati.F:38