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tmc_file_io.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief - writing and printing the files, trajectory (pos, cell, dipoles) as
10!> well as restart files
11!> - usually just the Markov Chain elements are regarded, the elements
12!> beside this trajectory are neglected
13!> - futrthermore (by option) just the accepted configurations
14!> are print out to reduce the file sizes
15!> \par History
16!> 12.2012 created [Mandes Schoenherr]
17!> \author Mandes
18! **************************************************************************************************
19
20MODULE tmc_file_io
21 USE cp_files, ONLY: close_file,&
22 open_file
23 USE cp_log_handling, ONLY: cp_to_string
24 USE kinds, ONLY: default_path_length,&
25 default_string_length,&
26 dp
27 USE physcon, ONLY: au2a => angstrom
28 USE tmc_analysis_types, ONLY: tmc_analysis_env
29 USE tmc_calculations, ONLY: get_cell_scaling,&
30 get_scaled_cell
31 USE tmc_move_types, ONLY: nr_mv_types
32 USE tmc_stati, ONLY: tmc_status_failed,&
33 tmc_status_ok,&
34 tmc_status_wait_for_new_task,&
35 tmc_default_restart_in_file_name,&
36 tmc_default_restart_out_file_name,&
37 tmc_default_trajectory_file_name
38 USE tmc_tree_types, ONLY: elem_array_type,&
39 tree_type
40 USE tmc_types, ONLY: tmc_env_type,&
41 tmc_param_type
42#include "../base/base_uses.f90"
43
44 IMPLICIT NONE
45
46 PRIVATE
47
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_file_io'
49
50 ! filename manipulation
51 PUBLIC :: expand_file_name_char, expand_file_name_temp, expand_file_name_int
52 ! read/write restart file
53 PUBLIC :: print_restart_file, read_restart_file
54 ! write the configuration
55 PUBLIC :: write_result_list_element
56 PUBLIC :: write_element_in_file
57 PUBLIC :: write_dipoles_in_file
58 ! analysis read
59 PUBLIC :: analyse_files_open, read_element_from_file, analyse_files_close
60
61CONTAINS
62
63!------------------------------------------------------------------------------
64! routines for manipulating the file name
65!------------------------------------------------------------------------------
66! **************************************************************************************************
67!> \brief placing a character string at the end of a file name
68!> (instead of the ending)
69!> \param file_name original file name
70!> \param extra string to be added before the file extension
71!> \return the new filename
72!> \author Mandes 11.2012
73! **************************************************************************************************
74 FUNCTION expand_file_name_ending(file_name, extra) RESULT(result_file_name)
75 CHARACTER(LEN=*) :: file_name, extra
76 CHARACTER(LEN=default_path_length) :: result_file_name
77
78 INTEGER :: ind
79
80 cpassert(file_name .NE. "")
81
82 ind = index(file_name, ".", back=.true.)
83 IF (.NOT. ind .EQ. 0) THEN
84 WRITE (result_file_name, *) file_name(1:ind - 1), ".", &
85 trim(adjustl(extra))
86 ELSE
87 WRITE (result_file_name, *) trim(file_name), ".", extra
88 END IF
89 result_file_name = trim(adjustl(result_file_name))
90 cpassert(result_file_name .NE. "")
91 END FUNCTION expand_file_name_ending
92
93! **************************************************************************************************
94!> \brief placing a character string at the end of a file name
95!> (before the file extension)
96!> \param file_name original file name
97!> \param extra string to be added before the file extension
98!> \return the new filename
99!> \author Mandes 11.2012
100! **************************************************************************************************
101 FUNCTION expand_file_name_char(file_name, extra) RESULT(result_file_name)
102 CHARACTER(LEN=*) :: file_name, extra
103 CHARACTER(LEN=default_path_length) :: result_file_name
104
105 INTEGER :: ind
106
107 cpassert(file_name .NE. "")
108
109 ind = index(file_name, ".", back=.true.)
110 IF (.NOT. ind .EQ. 0) THEN
111 WRITE (result_file_name, *) file_name(1:ind - 1), "_", &
112 trim(adjustl(extra)), file_name(ind:len_trim(file_name))
113 ELSE
114 WRITE (result_file_name, *) trim(file_name), "_", extra
115 END IF
116 result_file_name = trim(adjustl(result_file_name))
117 cpassert(result_file_name .NE. "")
118 END FUNCTION expand_file_name_char
119
120! **************************************************************************************************
121!> \brief placing the temperature at the end of a file name
122!> (before the file extension)
123!> \param file_name original file name
124!> \param rvalue temperature to be added
125!> \return the new filename
126!> \author Mandes 11.2012
127! **************************************************************************************************
128 FUNCTION expand_file_name_temp(file_name, rvalue) RESULT(result_file_name)
129 CHARACTER(LEN=*) :: file_name
130 REAL(kind=dp) :: rvalue
131 CHARACTER(LEN=default_path_length) :: result_file_name
132
133 CHARACTER(LEN=18) :: rval_to_string
134 INTEGER :: ind
135
136 cpassert(file_name .NE. "")
137
138 rval_to_string = ""
139
140 WRITE (rval_to_string, "(F16.2)") rvalue
141 ind = index(file_name, ".", back=.true.)
142 IF (.NOT. ind .EQ. 0) THEN
143 WRITE (result_file_name, *) file_name(1:ind - 1), "_T", &
144 trim(adjustl(rval_to_string)), file_name(ind:len_trim(file_name))
145 ELSE
146 IF (len(file_name) .EQ. 0) THEN
147 WRITE (result_file_name, *) trim(file_name), "T", trim(adjustl(rval_to_string)), &
148 file_name(ind:len_trim(file_name))
149 ELSE
150 WRITE (result_file_name, *) trim(file_name), "_T", trim(adjustl(rval_to_string))
151 END IF
152 END IF
153 result_file_name = trim(adjustl(result_file_name))
154 cpassert(result_file_name .NE. "")
155 END FUNCTION expand_file_name_temp
156
157! **************************************************************************************************
158!> \brief placing an integer at the end of a file name
159!> (before the file extension)
160!> \param file_name original file name
161!> \param ivalue number to be added
162!> \return the new filename
163!> \author Mandes 11.2012
164! **************************************************************************************************
165 FUNCTION expand_file_name_int(file_name, ivalue) RESULT(result_file_name)
166 CHARACTER(LEN=*) :: file_name
167 INTEGER :: ivalue
168 CHARACTER(LEN=default_path_length) :: result_file_name
169
170 CHARACTER(LEN=18) :: rval_to_string
171 INTEGER :: ind
172
173 cpassert(file_name .NE. "")
174
175 rval_to_string = ""
176
177 WRITE (rval_to_string, *) ivalue
178 ind = index(file_name, ".", back=.true.)
179 IF (.NOT. ind .EQ. 0) THEN
180 WRITE (result_file_name, *) file_name(1:ind - 1), "_", &
181 trim(adjustl(rval_to_string)), file_name(ind:len_trim(file_name))
182 ELSE
183 IF (len(file_name) .EQ. 0) THEN
184 WRITE (result_file_name, *) trim(file_name), "", trim(adjustl(rval_to_string)), &
185 file_name(ind:len_trim(file_name))
186 ELSE
187 WRITE (result_file_name, *) trim(file_name), "_", trim(adjustl(rval_to_string)), &
188 file_name(ind:len_trim(file_name))
189 END IF
190 END IF
191 result_file_name = trim(adjustl(result_file_name))
192 cpassert(result_file_name .NE. "")
193 END FUNCTION expand_file_name_int
194
195!------------------------------------------------------------------------------
196! routines for reading and writing RESTART file
197!------------------------------------------------------------------------------
198! **************************************************************************************************
199!> \brief prints out the TMC restart files with all last configurations and
200!> counters etc.
201!> \param tmc_env the tmc environment, storing result lists and counters an in
202!> temperatures
203!> \param job_counts the counters for counting the submitted different job types
204!> \param timings ...
205!> \author Mandes 11.2012
206! **************************************************************************************************
207 SUBROUTINE print_restart_file(tmc_env, job_counts, timings)
208 TYPE(tmc_env_type), POINTER :: tmc_env
209 INTEGER, DIMENSION(:) :: job_counts
210 REAL(kind=dp), DIMENSION(4) :: timings
211
212 CHARACTER(LEN=default_path_length) :: c_tmp, file_name
213 INTEGER :: f_unit, i
214
215 c_tmp = ""
216 cpassert(ASSOCIATED(tmc_env))
217 cpassert(ASSOCIATED(tmc_env%m_env))
218 cpassert(ASSOCIATED(tmc_env%params))
219 cpassert(ASSOCIATED(tmc_env%m_env%gt_act))
220
221 WRITE (c_tmp, fmt='(I9.9)') tmc_env%m_env%result_count(0)
222 file_name = trim(expand_file_name_char( &
223 file_name=tmc_default_restart_out_file_name, &
224 extra=c_tmp))
225 CALL open_file(file_name=file_name, file_status="REPLACE", &
226 file_action="WRITE", file_form="UNFORMATTED", &
227 unit_number=f_unit)
228 WRITE (f_unit) SIZE(tmc_env%params%Temp)
229 WRITE (f_unit) tmc_env%params%Temp(:), &
230 tmc_env%m_env%gt_act%nr, &
231 tmc_env%m_env%gt_act%rng_seed, &
232 tmc_env%m_env%gt_act%rnd_nr, &
233 tmc_env%m_env%gt_act%prob_acc, &
234 tmc_env%m_env%gt_act%mv_conf, &
235 tmc_env%m_env%gt_act%mv_next_conf, &
236 tmc_env%m_env%result_count(0:), &
237 tmc_env%params%move_types%mv_weight, &
238 tmc_env%params%move_types%acc_count, &
239 tmc_env%params%move_types%mv_count, &
240 tmc_env%params%move_types%subbox_acc_count, &
241 tmc_env%params%move_types%subbox_count, &
242 tmc_env%params%cell%hmat, &
243 job_counts, &
244 timings
245 DO i = 1, SIZE(tmc_env%params%Temp)
246 WRITE (f_unit) tmc_env%m_env%result_list(i)%elem%nr, &
247 tmc_env%m_env%result_list(i)%elem%rng_seed, &
248 tmc_env%m_env%result_list(i)%elem%pos, &
249 tmc_env%m_env%result_list(i)%elem%vel, &
250 tmc_env%m_env%result_list(i)%elem%box_scale, &
251 tmc_env%m_env%result_list(i)%elem%potential, &
252 tmc_env%m_env%result_list(i)%elem%e_pot_approx, &
253 tmc_env%m_env%result_list(i)%elem%ekin, &
254 tmc_env%m_env%result_list(i)%elem%ekin_before_md, &
255 tmc_env%m_env%result_list(i)%elem%temp_created
256 END DO
257 CALL close_file(unit_number=f_unit)
258 ! write the file, where the restart file name is written in
259 CALL open_file(file_name=tmc_default_restart_in_file_name, &
260 file_action="WRITE", file_status="REPLACE", &
261 unit_number=f_unit)
262 WRITE (f_unit, *) trim(file_name)
263 CALL close_file(unit_number=f_unit)
264 END SUBROUTINE print_restart_file
265
266! **************************************************************************************************
267!> \brief reads the TMC restart file with all last configurations and
268!> counters etc.
269!> \param tmc_env the tmc environment, storing result lists and counters an in
270!> temperatures
271!> \param job_counts the counters for counting the submitted different job types
272!> \param timings ...
273!> \param file_name the restart file name
274!> \author Mandes 11.2012
275! **************************************************************************************************
276 SUBROUTINE read_restart_file(tmc_env, job_counts, timings, file_name)
277 TYPE(tmc_env_type), POINTER :: tmc_env
278 INTEGER, DIMENSION(:) :: job_counts
279 REAL(kind=dp), DIMENSION(4) :: timings
280 CHARACTER(LEN=*) :: file_name
281
282 INTEGER :: file_ptr, i, temp_size
283 LOGICAL :: flag
284 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: tmp_temp
285 REAL(kind=dp), DIMENSION(nr_mv_types) :: mv_weight_tmp
286
287 cpassert(ASSOCIATED(tmc_env))
288 cpassert(ASSOCIATED(tmc_env%m_env))
289 cpassert(ASSOCIATED(tmc_env%params))
290 cpassert(ASSOCIATED(tmc_env%m_env%gt_act))
291
292 IF (file_name .EQ. tmc_default_restart_in_file_name) THEN
293 INQUIRE (file=tmc_default_restart_in_file_name, exist=flag)
294 cpassert(flag)
295 CALL open_file(file_name=tmc_default_restart_in_file_name, file_status="OLD", &
296 file_action="READ", unit_number=file_ptr)
297 READ (file_ptr, *) file_name
298 CALL close_file(unit_number=file_ptr)
299 END IF
300
301 CALL open_file(file_name=file_name, file_status="OLD", file_form="UNFORMATTED", &
302 file_action="READ", unit_number=file_ptr)
303 READ (file_ptr) temp_size
304 IF (temp_size .NE. SIZE(tmc_env%params%Temp)) &
305 CALL cp_abort(__location__, &
306 "the actual specified temperatures does not "// &
307 "fit in amount with the one from restart file ")
308 ALLOCATE (tmp_temp(temp_size))
309 READ (file_ptr) tmp_temp(:), &
310 tmc_env%m_env%gt_act%nr, &
311 tmc_env%m_env%gt_act%rng_seed, &
312 tmc_env%m_env%gt_act%rnd_nr, &
313 tmc_env%m_env%gt_act%prob_acc, &
314 tmc_env%m_env%gt_act%mv_conf, & !
315 tmc_env%m_env%gt_act%mv_next_conf, & !
316 tmc_env%m_env%result_count(0:), &
317 mv_weight_tmp, & !
318 tmc_env%params%move_types%acc_count, &
319 tmc_env%params%move_types%mv_count, &
320 tmc_env%params%move_types%subbox_acc_count, &
321 tmc_env%params%move_types%subbox_count, & !
322 tmc_env%params%cell%hmat, &
323 job_counts, &
324 timings
325
326 IF (any(abs(tmc_env%params%Temp(:) - tmp_temp(:)) .GE. 0.005)) &
327 CALL cp_abort(__location__, "the temperatures differ from the previous calculation. "// &
328 "There were the following temperatures used:")
329 IF (any(mv_weight_tmp(:) .NE. tmc_env%params%move_types%mv_weight(:))) THEN
330 cpwarn("The amount of mv types differs between the original and the restart run.")
331 END IF
332
333 DO i = 1, SIZE(tmc_env%params%Temp)
334 tmc_env%m_env%gt_act%conf(i)%elem => tmc_env%m_env%result_list(i)%elem
335 READ (file_ptr) tmc_env%m_env%result_list(i)%elem%nr, &
336 tmc_env%m_env%result_list(i)%elem%rng_seed, &
337 tmc_env%m_env%result_list(i)%elem%pos, &
338 tmc_env%m_env%result_list(i)%elem%vel, &
339 tmc_env%m_env%result_list(i)%elem%box_scale, &
340 tmc_env%m_env%result_list(i)%elem%potential, &
341 tmc_env%m_env%result_list(i)%elem%e_pot_approx, &
342 tmc_env%m_env%result_list(i)%elem%ekin, &
343 tmc_env%m_env%result_list(i)%elem%ekin_before_md, &
344 tmc_env%m_env%result_list(i)%elem%temp_created
345 END DO
346 CALL close_file(unit_number=file_ptr)
347 END SUBROUTINE read_restart_file
348
349 !----------------------------------------------------------------------------
350 ! printing configuration in file
351 !----------------------------------------------------------------------------
352
353! **************************************************************************************************
354!> \brief select the correct configuration to print out the
355!> (coordinates, forces, cell ...)
356!> \param result_list list of configurations for each temperature
357!> \param result_count list with number of Markov Chain number
358!> for each teperature (index 0 for global tree)
359!> \param conf_updated index of the updated (modified element)
360!> \param accepted acceptance flag
361!> \param tmc_params TMC environment parameters
362!> \author Mandes 02.2013
363! **************************************************************************************************
364 SUBROUTINE write_result_list_element(result_list, result_count, conf_updated, &
365 accepted, tmc_params)
366 TYPE(elem_array_type), DIMENSION(:), POINTER :: result_list
367 INTEGER, DIMENSION(:), POINTER :: result_count
368 INTEGER :: conf_updated
369 LOGICAL, INTENT(IN) :: accepted
370 TYPE(tmc_param_type), POINTER :: tmc_params
371
372 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_result_list_element'
373
374 CHARACTER(LEN=default_path_length) :: file_name
375 INTEGER :: handle, i
376
377 file_name = ""
378
379 cpassert(ASSOCIATED(result_list))
380 cpassert(ASSOCIATED(result_count))
381 cpassert(ASSOCIATED(tmc_params))
382 cpassert(ASSOCIATED(tmc_params%Temp))
383 cpassert(conf_updated .GE. 0)
384 cpassert(conf_updated .LE. SIZE(tmc_params%Temp))
385
386 ! start the timing
387 CALL timeset(routinen, handle)
388
389 IF (conf_updated .EQ. 0) THEN
390 ! for debugging print every configuration of every temperature
391 DO i = 1, SIZE(tmc_params%Temp)
392 WRITE (file_name, *) "every_step_", trim(tmc_default_trajectory_file_name)
393 CALL write_element_in_file(elem=result_list(i)%elem, &
394 tmc_params=tmc_params, conf_nr=result_count(0), &
395 file_name=expand_file_name_temp(file_name=file_name, rvalue=tmc_params%Temp(i)))
396 END DO
397 ELSE
398 IF ((.NOT. tmc_params%print_only_diff_conf) .OR. &
399 (tmc_params%print_only_diff_conf .AND. accepted)) THEN
400 CALL write_element_in_file(elem=result_list(conf_updated)%elem, &
401 tmc_params=tmc_params, conf_nr=result_count(conf_updated), &
402 file_name=expand_file_name_temp(file_name=trim(tmc_default_trajectory_file_name), &
403 rvalue=tmc_params%Temp(conf_updated)))
404 END IF
405 END IF
406 ! end the timing
407 CALL timestop(handle)
408 END SUBROUTINE write_result_list_element
409
410! **************************************************************************************************
411!> \brief writes the trajectory element in a file from sub tree element
412!> \param elem actual tree element to be printed out
413!> \param tmc_params TMC environment parameters
414!> \param temp_index ...
415!> \param file_name file name will be extended by type of file (pos, cell,...)
416!> \param conf_nr Markov chain element number
417!> \param conf_info whole header line
418!> \author Mandes 11.2012
419! **************************************************************************************************
420 SUBROUTINE write_element_in_file(elem, tmc_params, temp_index, file_name, conf_nr, &
421 conf_info)
422 TYPE(tree_type), POINTER :: elem
423 TYPE(tmc_param_type), POINTER :: tmc_params
424 INTEGER, OPTIONAL :: temp_index
425 CHARACTER(LEN=*), OPTIONAL :: file_name
426 INTEGER, OPTIONAL :: conf_nr
427 CHARACTER(LEN=*), OPTIONAL :: conf_info
428
429 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_element_in_file'
430
431 CHARACTER(LEN=default_path_length) :: file_name_act, tmp_name
432 CHARACTER(LEN=default_string_length) :: header
433 INTEGER :: file_ptr, handle, i, nr_atoms
434 LOGICAL :: file_exists, print_it
435 REAL(kind=dp) :: vol
436 REAL(kind=dp), DIMENSION(3, 3) :: hmat_scaled
437
438 file_name_act = ""
439 tmp_name = ""
440 header = ""
441 print_it = .true.
442
443 cpassert(ASSOCIATED(elem))
444 cpassert(ASSOCIATED(tmc_params))
445 cpassert(ASSOCIATED(tmc_params%atoms))
446 cpassert(PRESENT(conf_nr) .OR. PRESENT(conf_info))
447
448 IF (print_it) THEN
449 ! start the timing
450 CALL timeset(routinen, handle)
451
452 ! set default file name
453 IF (PRESENT(file_name)) THEN
454 cpassert(file_name .NE. "")
455 file_name_act = file_name
456 ELSE
457 cpassert(ASSOCIATED(tmc_params%Temp))
458 cpassert(PRESENT(temp_index))
459 file_name_act = expand_file_name_temp(file_name=tmc_default_trajectory_file_name, &
460 rvalue=tmc_params%Temp(temp_index))
461 END IF
462
463 nr_atoms = SIZE(elem%pos)/tmc_params%dim_per_elem
464
465 ! set header (for coordinate or force file)
466 IF (tmc_params%print_trajectory .OR. tmc_params%print_forces) THEN
467 IF (PRESENT(conf_info)) THEN
468 WRITE (header, *) trim(adjustl(conf_info))
469 ELSE
470 !WRITE(header,FMT="(A,I8,A,F20.10)") " i = ", conf_nr,", E = ", elem%potential
471 WRITE (header, fmt="(A,I8,A,F20.10,F20.10,A,I8,I8)") "i =", conf_nr, " ,E =", &
472 elem%potential, elem%ekin, " st elem", elem%sub_tree_nr, elem%nr
473 END IF
474 END IF
475
476 ! write the coordinates
477 IF (tmc_params%print_trajectory) THEN
478 tmp_name = expand_file_name_ending(file_name_act, "xyz")
479 CALL open_file(file_name=tmp_name, file_status="UNKNOWN", &
480 file_action="WRITE", file_position="APPEND", &
481 unit_number=file_ptr)
482 WRITE (file_ptr, fmt="(I8)") nr_atoms
483 WRITE (file_ptr, *) trim(header)
484 DO i = 1, SIZE(elem%pos), tmc_params%dim_per_elem
485 WRITE (file_ptr, fmt="(A4,1X,1000F20.10)") &
486 trim(tmc_params%atoms((i - 1)/tmc_params%dim_per_elem + 1)%name), &
487 elem%pos(i:i + tmc_params%dim_per_elem - 1)*au2a
488 END DO
489 CALL close_file(unit_number=file_ptr)
490 END IF
491
492 ! write the forces
493 IF (tmc_params%print_forces) THEN
494 tmp_name = expand_file_name_ending(file_name_act, "frc")
495 CALL open_file(file_name=tmp_name, file_status="UNKNOWN", &
496 file_action="WRITE", file_position="APPEND", &
497 unit_number=file_ptr)
498 WRITE (file_ptr, fmt="(I8)") nr_atoms
499 WRITE (file_ptr, *) trim(header)
500 DO i = 1, SIZE(elem%pos), tmc_params%dim_per_elem
501 WRITE (file_ptr, fmt="(A4,1X,1000F20.10)") &
502 trim(tmc_params%atoms((i - 1)/tmc_params%dim_per_elem + 1)%name), &
503 elem%frc(i:i + tmc_params%dim_per_elem - 1)
504 END DO
505 CALL close_file(unit_number=file_ptr)
506 END IF
507
508 ! write the cell dipoles
509 IF (tmc_params%print_dipole) THEN
510 CALL write_dipoles_in_file(file_name=file_name_act, &
511 conf_nr=conf_nr, dip=elem%dipole)
512 END IF
513
514 ! write the cell file
515 IF (tmc_params%print_cell) THEN
516 tmp_name = expand_file_name_ending(file_name_act, "cell")
517 ! header
518 INQUIRE (file=tmp_name, exist=file_exists) ! file_exists will be TRUE if the file exist
519 IF (.NOT. file_exists) THEN
520 CALL open_file(file_name=tmp_name, file_status="NEW", &
521 file_action="WRITE", unit_number=file_ptr)
522 WRITE (file_ptr, fmt='(A,9(7X,A2," [Angstrom]"),6X,A)') &
523 "# MC step ", "Ax", "Ay", "Az", "Bx", "By", "Bz", "Cx", "Cy", "Cz", &
524 "Volume [Angstrom^3]"
525 ELSE
526 CALL open_file(file_name=tmp_name, file_status="OLD", &
527 file_action="WRITE", file_position="APPEND", &
528 unit_number=file_ptr)
529 END IF
530 CALL get_scaled_cell(cell=tmc_params%cell, &
531 box_scale=elem%box_scale, scaled_hmat=hmat_scaled, &
532 vol=vol)
533 WRITE (file_ptr, fmt="(I8,9(1X,F19.10),1X,F24.10)") conf_nr, &
534 hmat_scaled(:, :)*au2a, vol*au2a**3
535 !TODO better cell output e.g. using cell_types routine
536 CALL close_file(unit_number=file_ptr)
537 END IF
538
539 ! write the different energies
540 IF (tmc_params%print_energies) THEN
541 tmp_name = expand_file_name_ending(file_name_act, "ener")
542 ! header
543 INQUIRE (file=tmp_name, exist=file_exists) ! file_exists will be TRUE if the file exist
544 IF (.NOT. file_exists) THEN
545 CALL open_file(file_name=tmp_name, file_status="NEW", &
546 file_action="WRITE", unit_number=file_ptr)
547 WRITE (file_ptr, fmt='(A,4A20)') &
548 "# MC step ", " exact ", " approx ", " last SCF ", " kinetic "
549 ELSE
550 CALL open_file(file_name=tmp_name, file_status="OLD", &
551 file_action="WRITE", file_position="APPEND", &
552 unit_number=file_ptr)
553 END IF
554 WRITE (file_ptr, fmt="(I8,14F20.10)") conf_nr, elem%potential, elem%e_pot_approx, &
555 elem%scf_energies(mod(elem%scf_energies_count, 4) + 1), elem%ekin
556 CALL close_file(unit_number=file_ptr)
557 END IF
558
559 ! end the timing
560 CALL timestop(handle)
561 END IF
562 END SUBROUTINE write_element_in_file
563
564! **************************************************************************************************
565!> \brief writes the cell dipoles in dipole trajectory file
566!> \param file_name ...
567!> \param conf_nr ...
568!> \param dip ...
569!> \param file_ext ...
570!> \param
571!> \author Mandes 11.2012
572! **************************************************************************************************
573 SUBROUTINE write_dipoles_in_file(file_name, conf_nr, dip, file_ext)
574 CHARACTER(LEN=default_path_length) :: file_name
575 INTEGER :: conf_nr
576 REAL(kind=dp), DIMENSION(:), POINTER :: dip
577 CHARACTER(LEN=*), INTENT(in), OPTIONAL :: file_ext
578
579 CHARACTER(LEN=default_path_length) :: file_name_tmp
580 INTEGER :: file_ptr
581 LOGICAL :: file_exists
582
583 cpassert(ASSOCIATED(dip))
584
585 IF (PRESENT(file_ext)) THEN
586 cpassert(file_ext .NE. "")
587 file_name_tmp = expand_file_name_ending(file_name, trim(file_ext))
588 ELSE
589 file_name_tmp = expand_file_name_ending(file_name, "dip")
590 END IF
591 INQUIRE (file=file_name_tmp, exist=file_exists)
592 IF (.NOT. file_exists) THEN
593 CALL open_file(file_name=file_name_tmp, file_status="NEW", &
594 file_action="WRITE", unit_number=file_ptr)
595 WRITE (file_ptr, fmt='(A8,10A20)') "# conf_nr", "dip_x [C Angstrom]", &
596 "dip_y [C Angstrom]", "dip_z [C Angstrom]"
597 ELSE
598 CALL open_file(file_name=file_name_tmp, file_status="OLD", &
599 file_action="WRITE", file_position="APPEND", &
600 unit_number=file_ptr)
601 END IF
602 WRITE (file_ptr, fmt="(I8,10F20.10)") conf_nr, dip(:)
603 CALL close_file(unit_number=file_ptr)
604 END SUBROUTINE write_dipoles_in_file
605
606 !----------------------------------------------------------------------------
607 ! read configuration from file
608 !----------------------------------------------------------------------------
609
610! **************************************************************************************************
611!> \brief read the trajectory element from a file from sub tree element
612!> \param elem actual tree element to be printed out
613!> \param tmc_ana TMC analysis environment parameters
614!> \param conf_nr Markov chain element number
615!> (input the old number and read only if conf nr from file is greater
616!> \param stat ...
617!> \author Mandes 03.2013
618! **************************************************************************************************
619 SUBROUTINE read_element_from_file(elem, tmc_ana, conf_nr, stat)
620 TYPE(tree_type), POINTER :: elem
621 TYPE(tmc_analysis_env), POINTER :: tmc_ana
622 INTEGER :: conf_nr, stat
623
624 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_element_from_file'
625
626 INTEGER :: conf_nr_old, handle, i_tmp
627 LOGICAL :: files_conf_missmatch
628
629 stat = tmc_status_ok
630 conf_nr_old = conf_nr
631 files_conf_missmatch = .false.
632
633 cpassert(ASSOCIATED(elem))
634 cpassert(ASSOCIATED(tmc_ana))
635 cpassert(ASSOCIATED(tmc_ana%atoms))
636
637 ! start the timing
638 CALL timeset(routinen, handle)
639
640 ! read the coordinates
641 IF (tmc_ana%id_traj .GT. 0) THEN
642 i_tmp = conf_nr_old
643 CALL read_pos_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
644 conf_nr=i_tmp)
645 IF (stat .EQ. tmc_status_wait_for_new_task) THEN
646 CALL cp_warn(__location__, &
647 'end of position file reached at line '// &
648 cp_to_string(real(tmc_ana%lc_traj, kind=dp))//", last element "// &
649 cp_to_string(tmc_ana%last_elem%nr))
650 ELSE
651 cpassert(i_tmp .GT. conf_nr_old)
652 conf_nr = i_tmp
653 elem%nr = i_tmp
654 END IF
655 END IF
656
657 ! read the forces
658 ! TODO if necessary
659
660 ! read the dipoles file
661 IF (tmc_ana%id_dip .GT. 0 .AND. stat .EQ. tmc_status_ok) THEN
662 i_tmp = conf_nr_old
663 search_conf_dip: DO
664 CALL read_dipole_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
665 conf_nr=i_tmp)
666 IF (stat .EQ. tmc_status_wait_for_new_task) THEN
667 CALL cp_warn(__location__, &
668 'end of dipole file reached at line'// &
669 cp_to_string(real(tmc_ana%lc_dip, kind=dp)))
670 EXIT search_conf_dip
671 END IF
672 ! check consitence with pos file
673 IF (tmc_ana%id_traj .GT. 0) THEN
674 IF (i_tmp .EQ. conf_nr) THEN
675 files_conf_missmatch = .false.
676 EXIT search_conf_dip
677 ELSE
678 ! the configuration numbering differ from the position file,
679 ! but we keep on searching for the correct configuration
680 files_conf_missmatch = .true.
681 END IF
682 ! if no pos file, just take the next conf
683 ELSE IF (i_tmp .GT. conf_nr_old) THEN
684 conf_nr = i_tmp
685 elem%nr = i_tmp
686 EXIT search_conf_dip
687 END IF
688 END DO search_conf_dip
689 END IF
690
691 ! read the cell file
692 IF (tmc_ana%id_cell .GT. 0 .AND. stat .EQ. tmc_status_ok) THEN
693 search_conf_cell: DO
694 CALL read_cell_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
695 conf_nr=i_tmp)
696 IF (stat .EQ. tmc_status_wait_for_new_task) THEN
697 CALL cp_warn(__location__, &
698 'end of cell file reached at line at line'// &
699 cp_to_string(real(tmc_ana%lc_cell, kind=dp)))
700 EXIT search_conf_cell
701 END IF
702 ! check consitence with pos file
703 IF (tmc_ana%id_traj .GT. 0) THEN
704 IF (i_tmp .EQ. conf_nr) THEN
705 files_conf_missmatch = .false.
706 EXIT search_conf_cell
707 ELSE
708 ! the configuration numbering differ from the position file,
709 ! but we keep on searching for the correct configuration
710 files_conf_missmatch = .true.
711 END IF
712 ! if no pos file, just take the next conf
713 ELSE IF (i_tmp .GT. conf_nr_old) THEN
714 conf_nr = i_tmp
715 elem%nr = i_tmp
716 EXIT search_conf_cell
717 END IF
718 END DO search_conf_cell
719
720 END IF
721
722 ! write the different energies
723 ! TODO if necessary
724
725 IF (files_conf_missmatch) &
726 CALL cp_warn(__location__, &
727 'there is a missmatch in the configuration numbering. '// &
728 "Read number of lines (pos|cell|dip)"// &
729 cp_to_string(tmc_ana%lc_traj)//"|"// &
730 cp_to_string(tmc_ana%lc_cell)//"|"// &
731 cp_to_string(tmc_ana%lc_dip))
732
733 ! end the timing
734 CALL timestop(handle)
735 END SUBROUTINE read_element_from_file
736
737! **************************************************************************************************
738!> \brief search for the next configurational position in file
739!> \param elem actual tree element to be read
740!> \param tmc_ana ...
741!> \param stat ...
742!> \param conf_nr Markov chain element number
743!> (input the old number and read only if conf nr from file is greater
744!> \param header_info ...
745!> \author Mandes 03.2013
746! **************************************************************************************************
747 SUBROUTINE read_pos_from_file(elem, tmc_ana, stat, conf_nr, header_info)
748 TYPE(tree_type), POINTER :: elem
749 TYPE(tmc_analysis_env), POINTER :: tmc_ana
750 INTEGER :: stat, conf_nr
751 CHARACTER(LEN=*), OPTIONAL :: header_info
752
753 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_pos_from_file'
754
755 CHARACTER(LEN=default_string_length) :: c_tmp
756 INTEGER :: handle, i, i_tmp, status
757
758 stat = tmc_status_failed
759
760 cpassert(ASSOCIATED(elem))
761 cpassert(ASSOCIATED(elem%pos))
762 cpassert(ASSOCIATED(tmc_ana))
763 cpassert(tmc_ana%id_traj .GT. 0)
764
765 ! start the timing
766 CALL timeset(routinen, handle)
767
768 search_next_conf: DO
769 c_tmp(:) = " "
770 tmc_ana%lc_traj = tmc_ana%lc_traj + 1
771 READ (tmc_ana%id_traj, '(A)', iostat=status) c_tmp(:)
772 IF (status .GT. 0) &
773 CALL cp_abort(__location__, &
774 "configuration header read error at line: "// &
775 cp_to_string(tmc_ana%lc_traj)//": "//c_tmp)
776 IF (status .LT. 0) THEN ! end of file reached
777 stat = tmc_status_wait_for_new_task
778 EXIT search_next_conf
779 END IF
780 IF (index(c_tmp, "=") .GT. 0) THEN
781 READ (c_tmp(index(c_tmp, "=") + 1:), *, iostat=status) i_tmp ! read the configuration number
782 IF (status .NE. 0) &
783 CALL cp_abort(__location__, &
784 "configuration header read error (for conf nr) at line: "// &
785 cp_to_string(tmc_ana%lc_traj))
786 IF (i_tmp .GT. conf_nr) THEN
787 ! TODO we could also read the energy ...
788 conf_nr = i_tmp
789 IF (PRESENT(header_info)) header_info = c_tmp
790 stat = tmc_status_ok
791 EXIT search_next_conf
792 END IF
793 END IF
794 END DO search_next_conf
795
796 IF (stat .EQ. tmc_status_ok) THEN
797 pos_loop: DO i = 1, SIZE(elem%pos), tmc_ana%dim_per_elem
798 tmc_ana%lc_traj = tmc_ana%lc_traj + 1
799 READ (tmc_ana%id_traj, fmt="(A4,1X,1000F20.10)", iostat=status) &
800 c_tmp, elem%pos(i:i + tmc_ana%dim_per_elem - 1)
801 IF (status .NE. 0) THEN
802 CALL cp_abort(__location__, &
803 "configuration pos read error at line: "// &
804 cp_to_string(tmc_ana%lc_traj))
805 END IF
806 END DO pos_loop
807 elem%pos(:) = elem%pos(:)/au2a
808 END IF
809
810 ! end the timing
811 CALL timestop(handle)
812 END SUBROUTINE read_pos_from_file
813
814! **************************************************************************************************
815!> \brief search for the dipole entry
816!> \param elem actual tree element to be read
817!> \param tmc_ana ...
818!> \param stat ...
819!> \param conf_nr Markov chain element number
820!> (input the old number and read only if conf nr from file is greater
821!> \author Mandes 03.2013
822! **************************************************************************************************
823 SUBROUTINE read_dipole_from_file(elem, tmc_ana, stat, conf_nr)
824 TYPE(tree_type), POINTER :: elem
825 TYPE(tmc_analysis_env), POINTER :: tmc_ana
826 INTEGER :: stat, conf_nr
827
828 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_dipole_from_file'
829
830 CHARACTER(LEN=250) :: c_tmp
831 INTEGER :: handle, status
832
833 stat = tmc_status_failed
834
835 cpassert(ASSOCIATED(elem))
836 cpassert(ASSOCIATED(elem%dipole))
837 cpassert(ASSOCIATED(tmc_ana))
838 cpassert(tmc_ana%id_dip .GT. 0)
839
840 ! start the timing
841 CALL timeset(routinen, handle)
842 tmc_ana%lc_dip = tmc_ana%lc_dip + 1
843 READ (tmc_ana%id_dip, fmt="(A)", iostat=status) c_tmp
844 IF (status .EQ. 0) THEN
845 ! skip the initial line (header)
846 IF (index(c_tmp, "#") .GT. 0) THEN
847 tmc_ana%lc_dip = tmc_ana%lc_dip + 1
848 READ (tmc_ana%id_dip, fmt="(A)", iostat=status) c_tmp
849 END IF
850 END IF
851 IF (status .EQ. 0) THEN
852 READ (c_tmp, fmt="(I8,10F20.10)", iostat=status) &
853 conf_nr, elem%dipole(:)
854 END IF
855 IF (status .EQ. 0) THEN ! success
856 stat = tmc_status_ok
857 ELSE IF (status .LT. 0) THEN ! end of file reached
858 stat = tmc_status_wait_for_new_task
859 ELSE
860 IF (status .NE. 0) THEN
861 cpwarn("configuration dipole read error at line: "//cp_to_string(tmc_ana%lc_dip))
862 END IF
863 stat = tmc_status_failed
864 END IF
865
866 ! end the timing
867 CALL timestop(handle)
868 END SUBROUTINE read_dipole_from_file
869
870! **************************************************************************************************
871!> \brief search for the cell entry
872!> \param elem actual tree element to be read
873!> \param tmc_ana ...
874!> \param stat ...
875!> \param conf_nr Markov chain element number
876!> (input the old number and read only if conf nr from file is greater
877!> \author Mandes 03.2013
878! **************************************************************************************************
879 SUBROUTINE read_cell_from_file(elem, tmc_ana, stat, conf_nr)
880 TYPE(tree_type), POINTER :: elem
881 TYPE(tmc_analysis_env), POINTER :: tmc_ana
882 INTEGER :: stat, conf_nr
883
884 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_cell_from_file'
885
886 CHARACTER(LEN=250) :: c_tmp
887 INTEGER :: handle, status
888 REAL(kind=dp) :: r_tmp
889 REAL(kind=dp), DIMENSION(3, 3) :: hmat
890
891 stat = tmc_status_failed
892
893 cpassert(ASSOCIATED(elem))
894 cpassert(ASSOCIATED(tmc_ana))
895 cpassert(ASSOCIATED(tmc_ana%cell))
896 cpassert(tmc_ana%id_cell .GT. 0)
897
898 ! start the timing
899 CALL timeset(routinen, handle)
900
901 tmc_ana%lc_cell = tmc_ana%lc_cell + 1
902 READ (tmc_ana%id_cell, fmt="(A)", iostat=status) c_tmp
903 IF (status .EQ. 0) THEN
904 ! skip the initial line (header)
905 IF (index(c_tmp, "#") .GT. 0) THEN
906 tmc_ana%lc_cell = tmc_ana%lc_cell + 1
907 READ (tmc_ana%id_cell, fmt="(A)", iostat=status) c_tmp
908 END IF
909 END IF
910 IF (status .EQ. 0) THEN
911 READ (c_tmp, fmt="(I8,9(1X,F19.10),1X,F24.10)", iostat=status) conf_nr, &
912 hmat(:, :), r_tmp
913 END IF
914 IF (status .LT. 0) THEN ! end of file reached
915 stat = tmc_status_wait_for_new_task
916 ELSE IF (status .GT. 0) THEN
917 IF (status .NE. 0) &
918 cpabort("configuration cell read error at line: "//cp_to_string(tmc_ana%lc_cell))
919 stat = tmc_status_failed
920 ELSE
921 IF (elem%nr .LT. 0) elem%nr = conf_nr
922 hmat(:, :) = hmat(:, :)/au2a
923 ! get the box scaling
924 CALL get_cell_scaling(cell=tmc_ana%cell, scaled_hmat=hmat, &
925 box_scale=elem%box_scale)
926 stat = tmc_status_ok
927 END IF
928 ! end the timing
929 CALL timestop(handle)
930 END SUBROUTINE read_cell_from_file
931
932 !----------------------------------------------------------------------------
933 ! get the configurations from file and calc
934 !----------------------------------------------------------------------------
935
936! **************************************************************************************************
937!> \brief opens the files for reading configurations data to analyze
938!> \param tmc_ana ...
939!> \param stat ...
940!> \param dir_ind ...
941!> \param
942!> \author Mandes 02.2013
943! **************************************************************************************************
944 SUBROUTINE analyse_files_open(tmc_ana, stat, dir_ind)
945 TYPE(tmc_analysis_env), POINTER :: tmc_ana
946 INTEGER :: stat
947 INTEGER, OPTIONAL :: dir_ind
948
949 CHARACTER(LEN=*), PARAMETER :: routinen = 'analyse_files_open'
950
951 CHARACTER(LEN=default_path_length) :: dir_name, file_name_act, file_name_temp
952 INTEGER :: handle
953 LOGICAL :: file_exists
954
955 cpassert(ASSOCIATED(tmc_ana))
956
957 stat = tmc_status_wait_for_new_task
958
959 ! start the timing
960 CALL timeset(routinen, handle)
961
962 IF (PRESENT(dir_ind)) THEN
963 cpassert(ASSOCIATED(tmc_ana%dirs))
964 cpassert(dir_ind .GT. 0)
965 cpassert(dir_ind .LE. SIZE(tmc_ana%dirs))
966
967 IF (index(tmc_ana%dirs(dir_ind), "/", back=.true.) .EQ. &
968 len_trim(tmc_ana%dirs(dir_ind))) THEN
969 dir_name = trim(tmc_ana%dirs(dir_ind))
970 ELSE
971 dir_name = trim(tmc_ana%dirs(dir_ind))//"/"
972 END IF
973 ELSE
974 dir_name = "./"
975 END IF
976
977 ! open the files
978 file_name_temp = expand_file_name_temp( &
979 file_name=tmc_default_trajectory_file_name, &
980 rvalue=tmc_ana%temperature)
981 ! position file
982 IF (tmc_ana%costum_pos_file_name .NE. "") THEN
983 file_name_act = trim(dir_name)//tmc_ana%costum_pos_file_name
984 ELSE
985 file_name_act = trim(dir_name)// &
986 expand_file_name_ending(file_name_temp, "xyz")
987 END IF
988 INQUIRE (file=file_name_act, exist=file_exists)
989 IF (file_exists) THEN
990 CALL open_file(file_name=file_name_act, file_status="OLD", &
991 file_action="READ", unit_number=tmc_ana%id_traj)
992 WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
993 "read xyz file", trim(file_name_act)
994 END IF
995
996 ! cell file
997 IF (tmc_ana%costum_cell_file_name .NE. "") THEN
998 file_name_act = trim(dir_name)//tmc_ana%costum_cell_file_name
999 ELSE
1000 file_name_act = trim(dir_name)// &
1001 expand_file_name_ending(file_name_temp, "cell")
1002 END IF
1003 INQUIRE (file=file_name_act, exist=file_exists)
1004 IF (file_exists) THEN
1005 CALL open_file(file_name=file_name_act, file_status="OLD", &
1006 file_action="READ", unit_number=tmc_ana%id_cell)
1007 WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
1008 "read cell file", trim(file_name_act)
1009 END IF
1010
1011 ! dipole file
1012 IF (tmc_ana%costum_dip_file_name .NE. "") THEN
1013 file_name_act = trim(dir_name)//tmc_ana%costum_dip_file_name
1014 ELSE
1015 file_name_act = trim(dir_name)// &
1016 expand_file_name_ending(file_name_temp, "dip")
1017 END IF
1018 INQUIRE (file=file_name_act, exist=file_exists)
1019 IF (file_exists) THEN
1020 CALL open_file(file_name=file_name_act, file_status="OLD", &
1021 file_action="READ", unit_number=tmc_ana%id_dip)
1022 WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
1023 "read dip file", trim(file_name_act)
1024 END IF
1025
1026 IF (tmc_ana%id_traj .GT. 0 .OR. tmc_ana%id_cell .GT. 0 .OR. &
1027 tmc_ana%id_dip .GT. 0) THEN
1028 stat = tmc_status_ok
1029 ELSE
1030 CALL cp_warn(__location__, &
1031 "There is no file to open for temperature "//cp_to_string(tmc_ana%temperature)// &
1032 "K in directory "//trim(dir_name))
1033 END IF
1034 ! end the timing
1035 CALL timestop(handle)
1036 END SUBROUTINE analyse_files_open
1037
1038! **************************************************************************************************
1039!> \brief close the files for reading configurations data to analyze
1040!> \param tmc_ana ...
1041!> \param
1042!> \author Mandes 02.2013
1043! **************************************************************************************************
1044 SUBROUTINE analyse_files_close(tmc_ana)
1045 TYPE(tmc_analysis_env), POINTER :: tmc_ana
1046
1047 CHARACTER(LEN=*), PARAMETER :: routinen = 'analyse_files_close'
1048
1049 INTEGER :: handle
1050
1051 cpassert(ASSOCIATED(tmc_ana))
1052
1053 ! start the timing
1054 CALL timeset(routinen, handle)
1055
1056 ! position file
1057 IF (tmc_ana%id_traj .GT. 0) CALL close_file(unit_number=tmc_ana%id_traj)
1058
1059 ! cell file
1060 IF (tmc_ana%id_cell .GT. 0) CALL close_file(unit_number=tmc_ana%id_cell)
1061
1062 ! dipole file
1063 IF (tmc_ana%id_dip .GT. 0) CALL close_file(unit_number=tmc_ana%id_dip)
1064
1065 ! end the timing
1066 CALL timestop(handle)
1067 END SUBROUTINE analyse_files_close
1068
1069END MODULE tmc_file_io
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:501
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
timings
Timing routines for accounting.
Definition timings.F:17
tmc_analysis_types
module provides variables for the TMC analysis tool
Definition tmc_analysis_types.F:15
tmc_calculations
calculation section for TreeMonteCarlo
Definition tmc_calculations.F:15
tmc_calculations::get_scaled_cell
subroutine, public get_scaled_cell(cell, box_scale, scaled_hmat, scaled_cell, vol, abc, vec)
handles properties and calculations of a scaled cell
Definition tmc_calculations.F:153
tmc_calculations::get_cell_scaling
subroutine, public get_cell_scaling(cell, scaled_hmat, box_scale)
handles properties and calculations of a scaled cell
Definition tmc_calculations.F:202
tmc_file_io
writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files
Definition tmc_file_io.F:20
tmc_file_io::analyse_files_close
subroutine, public analyse_files_close(tmc_ana)
close the files for reading configurations data to analyze
Definition tmc_file_io.F:1045
tmc_file_io::write_result_list_element
subroutine, public write_result_list_element(result_list, result_count, conf_updated, accepted, tmc_params)
select the correct configuration to print out the (coordinates, forces, cell ...)
Definition tmc_file_io.F:366
tmc_file_io::print_restart_file
subroutine, public print_restart_file(tmc_env, job_counts, timings)
prints out the TMC restart files with all last configurations and counters etc.
Definition tmc_file_io.F:208
tmc_file_io::write_dipoles_in_file
subroutine, public write_dipoles_in_file(file_name, conf_nr, dip, file_ext)
writes the cell dipoles in dipole trajectory file
Definition tmc_file_io.F:574
tmc_file_io::read_element_from_file
subroutine, public read_element_from_file(elem, tmc_ana, conf_nr, stat)
read the trajectory element from a file from sub tree element
Definition tmc_file_io.F:620
tmc_file_io::write_element_in_file
subroutine, public write_element_in_file(elem, tmc_params, temp_index, file_name, conf_nr, conf_info)
writes the trajectory element in a file from sub tree element
Definition tmc_file_io.F:422
tmc_file_io::analyse_files_open
subroutine, public analyse_files_open(tmc_ana, stat, dir_ind)
opens the files for reading configurations data to analyze
Definition tmc_file_io.F:945
tmc_file_io::expand_file_name_char
character(len=default_path_length) function, public expand_file_name_char(file_name, extra)
placing a character string at the end of a file name (before the file extension)
Definition tmc_file_io.F:102
tmc_file_io::expand_file_name_temp
character(len=default_path_length) function, public expand_file_name_temp(file_name, rvalue)
placing the temperature at the end of a file name (before the file extension)
Definition tmc_file_io.F:129
tmc_file_io::expand_file_name_int
character(len=default_path_length) function, public expand_file_name_int(file_name, ivalue)
placing an integer at the end of a file name (before the file extension)
Definition tmc_file_io.F:166
tmc_file_io::read_restart_file
subroutine, public read_restart_file(tmc_env, job_counts, timings, file_name)
reads the TMC restart file with all last configurations and counters etc.
Definition tmc_file_io.F:277
tmc_move_types
tree nodes creation, searching, deallocation, references etc.
Definition tmc_move_types.F:15
tmc_move_types::nr_mv_types
integer, parameter, public nr_mv_types
Definition tmc_move_types.F:38
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition tmc_stati.F:15
tmc_stati::tmc_status_failed
integer, parameter, public tmc_status_failed
Definition tmc_stati.F:57
tmc_stati::tmc_default_trajectory_file_name
character(len= *), parameter, public tmc_default_trajectory_file_name
Definition tmc_stati.F:24
tmc_stati::tmc_status_wait_for_new_task
integer, parameter, public tmc_status_wait_for_new_task
Definition tmc_stati.F:52
tmc_stati::tmc_default_restart_in_file_name
character(len= *), parameter, public tmc_default_restart_in_file_name
Definition tmc_stati.F:28
tmc_stati::tmc_default_restart_out_file_name
character(len= *), parameter, public tmc_default_restart_out_file_name
Definition tmc_stati.F:26
tmc_stati::tmc_status_ok
integer, parameter, public tmc_status_ok
Definition tmc_stati.F:51
tmc_tree_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_tree_types.F:32
tmc_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_types.F:32
tmc_analysis_types::tmc_analysis_env
Definition tmc_analysis_types.F:52
tmc_tree_types::elem_array_type
Definition tmc_tree_types.F:131
tmc_tree_types::tree_type
Definition tmc_tree_types.F:75
tmc_types::tmc_env_type
Definition tmc_types.F:62
tmc_types::tmc_param_type
Definition tmc_types.F:90