(git:1f285aa)
tmc_file_io.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief - 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 
20 MODULE 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 
61 CONTAINS
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(:))) &
330  cpwarn("The amount of mv types differs between the original and the restart run.")
331 
332  DO i = 1, SIZE(tmc_env%params%Temp)
333  tmc_env%m_env%gt_act%conf(i)%elem => tmc_env%m_env%result_list(i)%elem
334  READ (file_ptr) tmc_env%m_env%result_list(i)%elem%nr, &
335  tmc_env%m_env%result_list(i)%elem%rng_seed, &
336  tmc_env%m_env%result_list(i)%elem%pos, &
337  tmc_env%m_env%result_list(i)%elem%vel, &
338  tmc_env%m_env%result_list(i)%elem%box_scale, &
339  tmc_env%m_env%result_list(i)%elem%potential, &
340  tmc_env%m_env%result_list(i)%elem%e_pot_approx, &
341  tmc_env%m_env%result_list(i)%elem%ekin, &
342  tmc_env%m_env%result_list(i)%elem%ekin_before_md, &
343  tmc_env%m_env%result_list(i)%elem%temp_created
344  END DO
345  CALL close_file(unit_number=file_ptr)
346  END SUBROUTINE read_restart_file
347 
348  !----------------------------------------------------------------------------
349  ! printing configuration in file
350  !----------------------------------------------------------------------------
351 
352 ! **************************************************************************************************
353 !> \brief select the correct configuration to print out the
354 !> (coordinates, forces, cell ...)
355 !> \param result_list list of configurations for each temperature
356 !> \param result_count list with number of Markov Chain number
357 !> for each teperature (index 0 for global tree)
358 !> \param conf_updated index of the updated (modified element)
359 !> \param accepted acceptance flag
360 !> \param tmc_params TMC environment parameters
361 !> \author Mandes 02.2013
362 ! **************************************************************************************************
363  SUBROUTINE write_result_list_element(result_list, result_count, conf_updated, &
364  accepted, tmc_params)
365  TYPE(elem_array_type), DIMENSION(:), POINTER :: result_list
366  INTEGER, DIMENSION(:), POINTER :: result_count
367  INTEGER :: conf_updated
368  LOGICAL, INTENT(IN) :: accepted
369  TYPE(tmc_param_type), POINTER :: tmc_params
370 
371  CHARACTER(LEN=*), PARAMETER :: routinen = 'write_result_list_element'
372 
373  CHARACTER(LEN=default_path_length) :: file_name
374  INTEGER :: handle, i
375 
376  file_name = ""
377 
378  cpassert(ASSOCIATED(result_list))
379  cpassert(ASSOCIATED(result_count))
380  cpassert(ASSOCIATED(tmc_params))
381  cpassert(ASSOCIATED(tmc_params%Temp))
382  cpassert(conf_updated .GE. 0)
383  cpassert(conf_updated .LE. SIZE(tmc_params%Temp))
384 
385  ! start the timing
386  CALL timeset(routinen, handle)
387 
388  IF (conf_updated .EQ. 0) THEN
389  ! for debugging print every configuration of every temperature
390  DO i = 1, SIZE(tmc_params%Temp)
391  WRITE (file_name, *) "every_step_", trim(tmc_default_trajectory_file_name)
392  CALL write_element_in_file(elem=result_list(i)%elem, &
393  tmc_params=tmc_params, conf_nr=result_count(0), &
394  file_name=expand_file_name_temp(file_name=file_name, rvalue=tmc_params%Temp(i)))
395  END DO
396  ELSE
397  IF ((.NOT. tmc_params%print_only_diff_conf) .OR. &
398  (tmc_params%print_only_diff_conf .AND. accepted)) THEN
399  CALL write_element_in_file(elem=result_list(conf_updated)%elem, &
400  tmc_params=tmc_params, conf_nr=result_count(conf_updated), &
401  file_name=expand_file_name_temp(file_name=trim(tmc_default_trajectory_file_name), &
402  rvalue=tmc_params%Temp(conf_updated)))
403  END IF
404  END IF
405  ! end the timing
406  CALL timestop(handle)
407  END SUBROUTINE write_result_list_element
408 
409 ! **************************************************************************************************
410 !> \brief writes the trajectory element in a file from sub tree element
411 !> \param elem actual tree element to be printed out
412 !> \param tmc_params TMC environment parameters
413 !> \param temp_index ...
414 !> \param file_name file name will be extended by type of file (pos, cell,...)
415 !> \param conf_nr Markov chain element number
416 !> \param conf_info whole header line
417 !> \author Mandes 11.2012
418 ! **************************************************************************************************
419  SUBROUTINE write_element_in_file(elem, tmc_params, temp_index, file_name, conf_nr, &
420  conf_info)
421  TYPE(tree_type), POINTER :: elem
422  TYPE(tmc_param_type), POINTER :: tmc_params
423  INTEGER, OPTIONAL :: temp_index
424  CHARACTER(LEN=*), OPTIONAL :: file_name
425  INTEGER, OPTIONAL :: conf_nr
426  CHARACTER(LEN=*), OPTIONAL :: conf_info
427 
428  CHARACTER(LEN=*), PARAMETER :: routinen = 'write_element_in_file'
429 
430  CHARACTER(LEN=default_path_length) :: file_name_act, tmp_name
431  CHARACTER(LEN=default_string_length) :: header
432  INTEGER :: file_ptr, handle, i, nr_atoms
433  LOGICAL :: file_exists, print_it
434  REAL(kind=dp) :: vol
435  REAL(kind=dp), DIMENSION(3, 3) :: hmat_scaled
436 
437  file_name_act = ""
438  tmp_name = ""
439  header = ""
440  print_it = .true.
441 
442  cpassert(ASSOCIATED(elem))
443  cpassert(ASSOCIATED(tmc_params))
444  cpassert(ASSOCIATED(tmc_params%atoms))
445  cpassert(PRESENT(conf_nr) .OR. PRESENT(conf_info))
446 
447  IF (print_it) THEN
448  ! start the timing
449  CALL timeset(routinen, handle)
450 
451  ! set default file name
452  IF (PRESENT(file_name)) THEN
453  cpassert(file_name .NE. "")
454  file_name_act = file_name
455  ELSE
456  cpassert(ASSOCIATED(tmc_params%Temp))
457  cpassert(PRESENT(temp_index))
458  file_name_act = expand_file_name_temp(file_name=tmc_default_trajectory_file_name, &
459  rvalue=tmc_params%Temp(temp_index))
460  END IF
461 
462  nr_atoms = SIZE(elem%pos)/tmc_params%dim_per_elem
463 
464  ! set header (for coordinate or force file)
465  IF (tmc_params%print_trajectory .OR. tmc_params%print_forces) THEN
466  IF (PRESENT(conf_info)) THEN
467  WRITE (header, *) trim(adjustl(conf_info))
468  ELSE
469  !WRITE(header,FMT="(A,I8,A,F20.10)") " i = ", conf_nr,", E = ", elem%potential
470  WRITE (header, fmt="(A,I8,A,F20.10,F20.10,A,I8,I8)") "i =", conf_nr, " ,E =", &
471  elem%potential, elem%ekin, " st elem", elem%sub_tree_nr, elem%nr
472  END IF
473  END IF
474 
475  ! write the coordinates
476  IF (tmc_params%print_trajectory) THEN
477  tmp_name = expand_file_name_ending(file_name_act, "xyz")
478  CALL open_file(file_name=tmp_name, file_status="UNKNOWN", &
479  file_action="WRITE", file_position="APPEND", &
480  unit_number=file_ptr)
481  WRITE (file_ptr, fmt="(I8)") nr_atoms
482  WRITE (file_ptr, *) trim(header)
483  DO i = 1, SIZE(elem%pos), tmc_params%dim_per_elem
484  WRITE (file_ptr, fmt="(A4,1X,1000F20.10)") &
485  trim(tmc_params%atoms((i - 1)/tmc_params%dim_per_elem + 1)%name), &
486  elem%pos(i:i + tmc_params%dim_per_elem - 1)*au2a
487  END DO
488  CALL close_file(unit_number=file_ptr)
489  END IF
490 
491  ! write the forces
492  IF (tmc_params%print_forces) THEN
493  tmp_name = expand_file_name_ending(file_name_act, "frc")
494  CALL open_file(file_name=tmp_name, file_status="UNKNOWN", &
495  file_action="WRITE", file_position="APPEND", &
496  unit_number=file_ptr)
497  WRITE (file_ptr, fmt="(I8)") nr_atoms
498  WRITE (file_ptr, *) trim(header)
499  DO i = 1, SIZE(elem%pos), tmc_params%dim_per_elem
500  WRITE (file_ptr, fmt="(A4,1X,1000F20.10)") &
501  trim(tmc_params%atoms((i - 1)/tmc_params%dim_per_elem + 1)%name), &
502  elem%frc(i:i + tmc_params%dim_per_elem - 1)
503  END DO
504  CALL close_file(unit_number=file_ptr)
505  END IF
506 
507  ! write the cell dipoles
508  IF (tmc_params%print_dipole) THEN
509  CALL write_dipoles_in_file(file_name=file_name_act, &
510  conf_nr=conf_nr, dip=elem%dipole)
511  END IF
512 
513  ! write the cell file
514  IF (tmc_params%print_cell) THEN
515  tmp_name = expand_file_name_ending(file_name_act, "cell")
516  ! header
517  INQUIRE (file=tmp_name, exist=file_exists) ! file_exists will be TRUE if the file exist
518  IF (.NOT. file_exists) THEN
519  CALL open_file(file_name=tmp_name, file_status="NEW", &
520  file_action="WRITE", unit_number=file_ptr)
521  WRITE (file_ptr, fmt='(A,9(7X,A2," [Angstrom]"),6X,A)') &
522  "# MC step ", "Ax", "Ay", "Az", "Bx", "By", "Bz", "Cx", "Cy", "Cz", &
523  "Volume [Angstrom^3]"
524  ELSE
525  CALL open_file(file_name=tmp_name, file_status="OLD", &
526  file_action="WRITE", file_position="APPEND", &
527  unit_number=file_ptr)
528  END IF
529  CALL get_scaled_cell(cell=tmc_params%cell, &
530  box_scale=elem%box_scale, scaled_hmat=hmat_scaled, &
531  vol=vol)
532  WRITE (file_ptr, fmt="(I8,9(1X,F19.10),1X,F24.10)") conf_nr, &
533  hmat_scaled(:, :)*au2a, vol*au2a**3
534  !TODO better cell output e.g. using cell_types routine
535  CALL close_file(unit_number=file_ptr)
536  END IF
537 
538  ! write the different energies
539  IF (tmc_params%print_energies) THEN
540  tmp_name = expand_file_name_ending(file_name_act, "ener")
541  ! header
542  INQUIRE (file=tmp_name, exist=file_exists) ! file_exists will be TRUE if the file exist
543  IF (.NOT. file_exists) THEN
544  CALL open_file(file_name=tmp_name, file_status="NEW", &
545  file_action="WRITE", unit_number=file_ptr)
546  WRITE (file_ptr, fmt='(A,4A20)') &
547  "# MC step ", " exact ", " approx ", " last SCF ", " kinetic "
548  ELSE
549  CALL open_file(file_name=tmp_name, file_status="OLD", &
550  file_action="WRITE", file_position="APPEND", &
551  unit_number=file_ptr)
552  END IF
553  WRITE (file_ptr, fmt="(I8,14F20.10)") conf_nr, elem%potential, elem%e_pot_approx, &
554  elem%scf_energies(mod(elem%scf_energies_count, 4) + 1), elem%ekin
555  CALL close_file(unit_number=file_ptr)
556  END IF
557 
558  ! end the timing
559  CALL timestop(handle)
560  END IF
561  END SUBROUTINE write_element_in_file
562 
563 ! **************************************************************************************************
564 !> \brief writes the cell dipoles in dipole trajectory file
565 !> \param file_name ...
566 !> \param conf_nr ...
567 !> \param dip ...
568 !> \param file_ext ...
569 !> \param
570 !> \author Mandes 11.2012
571 ! **************************************************************************************************
572  SUBROUTINE write_dipoles_in_file(file_name, conf_nr, dip, file_ext)
573  CHARACTER(LEN=default_path_length) :: file_name
574  INTEGER :: conf_nr
575  REAL(kind=dp), DIMENSION(:), POINTER :: dip
576  CHARACTER(LEN=*), INTENT(in), OPTIONAL :: file_ext
577 
578  CHARACTER(LEN=default_path_length) :: file_name_tmp
579  INTEGER :: file_ptr
580  LOGICAL :: file_exists
581 
582  cpassert(ASSOCIATED(dip))
583 
584  IF (PRESENT(file_ext)) THEN
585  cpassert(file_ext .NE. "")
586  file_name_tmp = expand_file_name_ending(file_name, trim(file_ext))
587  ELSE
588  file_name_tmp = expand_file_name_ending(file_name, "dip")
589  END IF
590  INQUIRE (file=file_name_tmp, exist=file_exists)
591  IF (.NOT. file_exists) THEN
592  CALL open_file(file_name=file_name_tmp, file_status="NEW", &
593  file_action="WRITE", unit_number=file_ptr)
594  WRITE (file_ptr, fmt='(A8,10A20)') "# conf_nr", "dip_x [C Angstrom]", &
595  "dip_y [C Angstrom]", "dip_z [C Angstrom]"
596  ELSE
597  CALL open_file(file_name=file_name_tmp, file_status="OLD", &
598  file_action="WRITE", file_position="APPEND", &
599  unit_number=file_ptr)
600  END IF
601  WRITE (file_ptr, fmt="(I8,10F20.10)") conf_nr, dip(:)
602  CALL close_file(unit_number=file_ptr)
603  END SUBROUTINE write_dipoles_in_file
604 
605  !----------------------------------------------------------------------------
606  ! read configuration from file
607  !----------------------------------------------------------------------------
608 
609 ! **************************************************************************************************
610 !> \brief read the trajectory element from a file from sub tree element
611 !> \param elem actual tree element to be printed out
612 !> \param tmc_ana TMC analysis environment parameters
613 !> \param conf_nr Markov chain element number
614 !> (input the old number and read only if conf nr from file is greater
615 !> \param stat ...
616 !> \author Mandes 03.2013
617 ! **************************************************************************************************
618  SUBROUTINE read_element_from_file(elem, tmc_ana, conf_nr, stat)
619  TYPE(tree_type), POINTER :: elem
620  TYPE(tmc_analysis_env), POINTER :: tmc_ana
621  INTEGER :: conf_nr, stat
622 
623  CHARACTER(LEN=*), PARAMETER :: routinen = 'read_element_from_file'
624 
625  INTEGER :: conf_nr_old, handle, i_tmp
626  LOGICAL :: files_conf_missmatch
627 
628  stat = tmc_status_ok
629  conf_nr_old = conf_nr
630  files_conf_missmatch = .false.
631 
632  cpassert(ASSOCIATED(elem))
633  cpassert(ASSOCIATED(tmc_ana))
634  cpassert(ASSOCIATED(tmc_ana%atoms))
635 
636  ! start the timing
637  CALL timeset(routinen, handle)
638 
639  ! read the coordinates
640  IF (tmc_ana%id_traj .GT. 0) THEN
641  i_tmp = conf_nr_old
642  CALL read_pos_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
643  conf_nr=i_tmp)
644  IF (stat .EQ. tmc_status_wait_for_new_task) THEN
645  CALL cp_warn(__location__, &
646  'end of position file reached at line '// &
647  cp_to_string(real(tmc_ana%lc_traj, kind=dp))//", last element "// &
648  cp_to_string(tmc_ana%last_elem%nr))
649  ELSE
650  cpassert(i_tmp .GT. conf_nr_old)
651  conf_nr = i_tmp
652  elem%nr = i_tmp
653  END IF
654  END IF
655 
656  ! read the forces
657  ! TODO if necessary
658 
659  ! read the dipoles file
660  IF (tmc_ana%id_dip .GT. 0 .AND. stat .EQ. tmc_status_ok) THEN
661  i_tmp = conf_nr_old
662  search_conf_dip: DO
663  CALL read_dipole_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
664  conf_nr=i_tmp)
665  IF (stat .EQ. tmc_status_wait_for_new_task) THEN
666  CALL cp_warn(__location__, &
667  'end of dipole file reached at line'// &
668  cp_to_string(real(tmc_ana%lc_dip, kind=dp)))
669  EXIT search_conf_dip
670  END IF
671  ! check consitence with pos file
672  IF (tmc_ana%id_traj .GT. 0) THEN
673  IF (i_tmp .EQ. conf_nr) THEN
674  files_conf_missmatch = .false.
675  EXIT search_conf_dip
676  ELSE
677  ! the configuration numbering differ from the position file,
678  ! but we keep on searching for the correct configuration
679  files_conf_missmatch = .true.
680  END IF
681  ! if no pos file, just take the next conf
682  ELSE IF (i_tmp .GT. conf_nr_old) THEN
683  conf_nr = i_tmp
684  elem%nr = i_tmp
685  EXIT search_conf_dip
686  END IF
687  END DO search_conf_dip
688  END IF
689 
690  ! read the cell file
691  IF (tmc_ana%id_cell .GT. 0 .AND. stat .EQ. tmc_status_ok) THEN
692  search_conf_cell: DO
693  CALL read_cell_from_file(elem=elem, tmc_ana=tmc_ana, stat=stat, &
694  conf_nr=i_tmp)
695  IF (stat .EQ. tmc_status_wait_for_new_task) THEN
696  CALL cp_warn(__location__, &
697  'end of cell file reached at line at line'// &
698  cp_to_string(real(tmc_ana%lc_cell, kind=dp)))
699  EXIT search_conf_cell
700  END IF
701  ! check consitence with pos file
702  IF (tmc_ana%id_traj .GT. 0) THEN
703  IF (i_tmp .EQ. conf_nr) THEN
704  files_conf_missmatch = .false.
705  EXIT search_conf_cell
706  ELSE
707  ! the configuration numbering differ from the position file,
708  ! but we keep on searching for the correct configuration
709  files_conf_missmatch = .true.
710  END IF
711  ! if no pos file, just take the next conf
712  ELSE IF (i_tmp .GT. conf_nr_old) THEN
713  conf_nr = i_tmp
714  elem%nr = i_tmp
715  EXIT search_conf_cell
716  END IF
717  END DO search_conf_cell
718 
719  END IF
720 
721  ! write the different energies
722  ! TODO if necessary
723 
724  IF (files_conf_missmatch) &
725  CALL cp_warn(__location__, &
726  'there is a missmatch in the configuration numbering. '// &
727  "Read number of lines (pos|cell|dip)"// &
728  cp_to_string(tmc_ana%lc_traj)//"|"// &
729  cp_to_string(tmc_ana%lc_cell)//"|"// &
730  cp_to_string(tmc_ana%lc_dip))
731 
732  ! end the timing
733  CALL timestop(handle)
734  END SUBROUTINE read_element_from_file
735 
736 ! **************************************************************************************************
737 !> \brief search for the next configurational position in file
738 !> \param elem actual tree element to be read
739 !> \param tmc_ana ...
740 !> \param stat ...
741 !> \param conf_nr Markov chain element number
742 !> (input the old number and read only if conf nr from file is greater
743 !> \param header_info ...
744 !> \author Mandes 03.2013
745 ! **************************************************************************************************
746  SUBROUTINE read_pos_from_file(elem, tmc_ana, stat, conf_nr, header_info)
747  TYPE(tree_type), POINTER :: elem
748  TYPE(tmc_analysis_env), POINTER :: tmc_ana
749  INTEGER :: stat, conf_nr
750  CHARACTER(LEN=*), OPTIONAL :: header_info
751 
752  CHARACTER(LEN=*), PARAMETER :: routinen = 'read_pos_from_file'
753 
754  CHARACTER(LEN=default_string_length) :: c_tmp
755  INTEGER :: handle, i, i_tmp, status
756 
757  stat = tmc_status_failed
758 
759  cpassert(ASSOCIATED(elem))
760  cpassert(ASSOCIATED(elem%pos))
761  cpassert(ASSOCIATED(tmc_ana))
762  cpassert(tmc_ana%id_traj .GT. 0)
763 
764  ! start the timing
765  CALL timeset(routinen, handle)
766 
767  search_next_conf: DO
768  c_tmp(:) = " "
769  tmc_ana%lc_traj = tmc_ana%lc_traj + 1
770  READ (tmc_ana%id_traj, '(A)', iostat=status) c_tmp(:)
771  IF (status .GT. 0) &
772  CALL cp_abort(__location__, &
773  "configuration header read error at line: "// &
774  cp_to_string(tmc_ana%lc_traj)//": "//c_tmp)
775  IF (status .LT. 0) THEN ! end of file reached
776  stat = tmc_status_wait_for_new_task
777  EXIT search_next_conf
778  END IF
779  IF (index(c_tmp, "=") .GT. 0) THEN
780  READ (c_tmp(index(c_tmp, "=") + 1:), *, iostat=status) i_tmp ! read the configuration number
781  IF (status .NE. 0) &
782  CALL cp_abort(__location__, &
783  "configuration header read error (for conf nr) at line: "// &
784  cp_to_string(tmc_ana%lc_traj))
785  IF (i_tmp .GT. conf_nr) THEN
786  ! TODO we could also read the energy ...
787  conf_nr = i_tmp
788  IF (PRESENT(header_info)) header_info = c_tmp
789  stat = tmc_status_ok
790  EXIT search_next_conf
791  END IF
792  END IF
793  END DO search_next_conf
794 
795  IF (stat .EQ. tmc_status_ok) THEN
796  pos_loop: DO i = 1, SIZE(elem%pos), tmc_ana%dim_per_elem
797  tmc_ana%lc_traj = tmc_ana%lc_traj + 1
798  READ (tmc_ana%id_traj, fmt="(A4,1X,1000F20.10)", iostat=status) &
799  c_tmp, elem%pos(i:i + tmc_ana%dim_per_elem - 1)
800  IF (status .NE. 0) THEN
801  CALL cp_abort(__location__, &
802  "configuration pos read error at line: "// &
803  cp_to_string(tmc_ana%lc_traj))
804  END IF
805  END DO pos_loop
806  elem%pos(:) = elem%pos(:)/au2a
807  END IF
808 
809  ! end the timing
810  CALL timestop(handle)
811  END SUBROUTINE read_pos_from_file
812 
813 ! **************************************************************************************************
814 !> \brief search for the dipole entry
815 !> \param elem actual tree element to be read
816 !> \param tmc_ana ...
817 !> \param stat ...
818 !> \param conf_nr Markov chain element number
819 !> (input the old number and read only if conf nr from file is greater
820 !> \author Mandes 03.2013
821 ! **************************************************************************************************
822  SUBROUTINE read_dipole_from_file(elem, tmc_ana, stat, conf_nr)
823  TYPE(tree_type), POINTER :: elem
824  TYPE(tmc_analysis_env), POINTER :: tmc_ana
825  INTEGER :: stat, conf_nr
826 
827  CHARACTER(LEN=*), PARAMETER :: routinen = 'read_dipole_from_file'
828 
829  CHARACTER(LEN=250) :: c_tmp
830  INTEGER :: handle, status
831 
832  stat = tmc_status_failed
833 
834  cpassert(ASSOCIATED(elem))
835  cpassert(ASSOCIATED(elem%dipole))
836  cpassert(ASSOCIATED(tmc_ana))
837  cpassert(tmc_ana%id_dip .GT. 0)
838 
839  ! start the timing
840  CALL timeset(routinen, handle)
841  tmc_ana%lc_dip = tmc_ana%lc_dip + 1
842  READ (tmc_ana%id_dip, fmt="(A)", iostat=status) c_tmp
843  IF (status .EQ. 0) THEN
844  ! skip the initial line (header)
845  IF (index(c_tmp, "#") .GT. 0) THEN
846  tmc_ana%lc_dip = tmc_ana%lc_dip + 1
847  READ (tmc_ana%id_dip, fmt="(A)", iostat=status) c_tmp
848  END IF
849  END IF
850  IF (status .EQ. 0) THEN
851  READ (c_tmp, fmt="(I8,10F20.10)", iostat=status) &
852  conf_nr, elem%dipole(:)
853  END IF
854  IF (status .EQ. 0) THEN ! success
855  stat = tmc_status_ok
856  ELSE IF (status .LT. 0) THEN ! end of file reached
857  stat = tmc_status_wait_for_new_task
858  ELSE
859  IF (status .NE. 0) &
860  cpwarn("configuration dipole read error at line: "//cp_to_string(tmc_ana%lc_dip))
861  stat = tmc_status_failed
862  END IF
863 
864  ! end the timing
865  CALL timestop(handle)
866  END SUBROUTINE read_dipole_from_file
867 
868 ! **************************************************************************************************
869 !> \brief search for the cell entry
870 !> \param elem actual tree element to be read
871 !> \param tmc_ana ...
872 !> \param stat ...
873 !> \param conf_nr Markov chain element number
874 !> (input the old number and read only if conf nr from file is greater
875 !> \author Mandes 03.2013
876 ! **************************************************************************************************
877  SUBROUTINE read_cell_from_file(elem, tmc_ana, stat, conf_nr)
878  TYPE(tree_type), POINTER :: elem
879  TYPE(tmc_analysis_env), POINTER :: tmc_ana
880  INTEGER :: stat, conf_nr
881 
882  CHARACTER(LEN=*), PARAMETER :: routinen = 'read_cell_from_file'
883 
884  CHARACTER(LEN=250) :: c_tmp
885  INTEGER :: handle, status
886  REAL(kind=dp) :: r_tmp
887  REAL(kind=dp), DIMENSION(3, 3) :: hmat
888 
889  stat = tmc_status_failed
890 
891  cpassert(ASSOCIATED(elem))
892  cpassert(ASSOCIATED(tmc_ana))
893  cpassert(ASSOCIATED(tmc_ana%cell))
894  cpassert(tmc_ana%id_cell .GT. 0)
895 
896  ! start the timing
897  CALL timeset(routinen, handle)
898 
899  tmc_ana%lc_cell = tmc_ana%lc_cell + 1
900  READ (tmc_ana%id_cell, fmt="(A)", iostat=status) c_tmp
901  IF (status .EQ. 0) THEN
902  ! skip the initial line (header)
903  IF (index(c_tmp, "#") .GT. 0) THEN
904  tmc_ana%lc_cell = tmc_ana%lc_cell + 1
905  READ (tmc_ana%id_cell, fmt="(A)", iostat=status) c_tmp
906  END IF
907  END IF
908  IF (status .EQ. 0) THEN
909  READ (c_tmp, fmt="(I8,9(1X,F19.10),1X,F24.10)", iostat=status) conf_nr, &
910  hmat(:, :), r_tmp
911  END IF
912  IF (status .LT. 0) THEN ! end of file reached
913  stat = tmc_status_wait_for_new_task
914  ELSE IF (status .GT. 0) THEN
915  IF (status .NE. 0) &
916  cpabort("configuration cell read error at line: "//cp_to_string(tmc_ana%lc_cell))
917  stat = tmc_status_failed
918  ELSE
919  IF (elem%nr .LT. 0) elem%nr = conf_nr
920  hmat(:, :) = hmat(:, :)/au2a
921  ! get the box scaling
922  CALL get_cell_scaling(cell=tmc_ana%cell, scaled_hmat=hmat, &
923  box_scale=elem%box_scale)
924  stat = tmc_status_ok
925  END IF
926  ! end the timing
927  CALL timestop(handle)
928  END SUBROUTINE read_cell_from_file
929 
930  !----------------------------------------------------------------------------
931  ! get the configurations from file and calc
932  !----------------------------------------------------------------------------
933 
934 ! **************************************************************************************************
935 !> \brief opens the files for reading configurations data to analyze
936 !> \param tmc_ana ...
937 !> \param stat ...
938 !> \param dir_ind ...
939 !> \param
940 !> \author Mandes 02.2013
941 ! **************************************************************************************************
942  SUBROUTINE analyse_files_open(tmc_ana, stat, dir_ind)
943  TYPE(tmc_analysis_env), POINTER :: tmc_ana
944  INTEGER :: stat
945  INTEGER, OPTIONAL :: dir_ind
946 
947  CHARACTER(LEN=*), PARAMETER :: routinen = 'analyse_files_open'
948 
949  CHARACTER(LEN=default_path_length) :: dir_name, file_name_act, file_name_temp
950  INTEGER :: handle
951  LOGICAL :: file_exists
952 
953  cpassert(ASSOCIATED(tmc_ana))
954 
955  stat = tmc_status_wait_for_new_task
956 
957  ! start the timing
958  CALL timeset(routinen, handle)
959 
960  IF (PRESENT(dir_ind)) THEN
961  cpassert(ASSOCIATED(tmc_ana%dirs))
962  cpassert(dir_ind .GT. 0)
963  cpassert(dir_ind .LE. SIZE(tmc_ana%dirs))
964 
965  IF (index(tmc_ana%dirs(dir_ind), "/", back=.true.) .EQ. &
966  len_trim(tmc_ana%dirs(dir_ind))) THEN
967  dir_name = trim(tmc_ana%dirs(dir_ind))
968  ELSE
969  dir_name = trim(tmc_ana%dirs(dir_ind))//"/"
970  END IF
971  ELSE
972  dir_name = "./"
973  END IF
974 
975  ! open the files
976  file_name_temp = expand_file_name_temp( &
977  file_name=tmc_default_trajectory_file_name, &
978  rvalue=tmc_ana%temperature)
979  ! position file
980  IF (tmc_ana%costum_pos_file_name .NE. "") THEN
981  file_name_act = trim(dir_name)//tmc_ana%costum_pos_file_name
982  ELSE
983  file_name_act = trim(dir_name)// &
984  expand_file_name_ending(file_name_temp, "xyz")
985  END IF
986  INQUIRE (file=file_name_act, exist=file_exists)
987  IF (file_exists) THEN
988  CALL open_file(file_name=file_name_act, file_status="OLD", &
989  file_action="READ", unit_number=tmc_ana%id_traj)
990  WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
991  "read xyz file", trim(file_name_act)
992  END IF
993 
994  ! cell file
995  IF (tmc_ana%costum_cell_file_name .NE. "") THEN
996  file_name_act = trim(dir_name)//tmc_ana%costum_cell_file_name
997  ELSE
998  file_name_act = trim(dir_name)// &
999  expand_file_name_ending(file_name_temp, "cell")
1000  END IF
1001  INQUIRE (file=file_name_act, exist=file_exists)
1002  IF (file_exists) THEN
1003  CALL open_file(file_name=file_name_act, file_status="OLD", &
1004  file_action="READ", unit_number=tmc_ana%id_cell)
1005  WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
1006  "read cell file", trim(file_name_act)
1007  END IF
1008 
1009  ! dipole file
1010  IF (tmc_ana%costum_dip_file_name .NE. "") THEN
1011  file_name_act = trim(dir_name)//tmc_ana%costum_dip_file_name
1012  ELSE
1013  file_name_act = trim(dir_name)// &
1014  expand_file_name_ending(file_name_temp, "dip")
1015  END IF
1016  INQUIRE (file=file_name_act, exist=file_exists)
1017  IF (file_exists) THEN
1018  CALL open_file(file_name=file_name_act, file_status="OLD", &
1019  file_action="READ", unit_number=tmc_ana%id_dip)
1020  WRITE (tmc_ana%io_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
1021  "read dip file", trim(file_name_act)
1022  END IF
1023 
1024  IF (tmc_ana%id_traj .GT. 0 .OR. tmc_ana%id_cell .GT. 0 .OR. &
1025  tmc_ana%id_dip .GT. 0) THEN
1026  stat = tmc_status_ok
1027  ELSE
1028  CALL cp_warn(__location__, &
1029  "There is no file to open for temperature "//cp_to_string(tmc_ana%temperature)// &
1030  "K in directory "//trim(dir_name))
1031  END IF
1032  ! end the timing
1033  CALL timestop(handle)
1034  END SUBROUTINE analyse_files_open
1035 
1036 ! **************************************************************************************************
1037 !> \brief close the files for reading configurations data to analyze
1038 !> \param tmc_ana ...
1039 !> \param
1040 !> \author Mandes 02.2013
1041 ! **************************************************************************************************
1042  SUBROUTINE analyse_files_close(tmc_ana)
1043  TYPE(tmc_analysis_env), POINTER :: tmc_ana
1044 
1045  CHARACTER(LEN=*), PARAMETER :: routinen = 'analyse_files_close'
1046 
1047  INTEGER :: handle
1048 
1049  cpassert(ASSOCIATED(tmc_ana))
1050 
1051  ! start the timing
1052  CALL timeset(routinen, handle)
1053 
1054  ! position file
1055  IF (tmc_ana%id_traj .GT. 0) CALL close_file(unit_number=tmc_ana%id_traj)
1056 
1057  ! cell file
1058  IF (tmc_ana%id_cell .GT. 0) CALL close_file(unit_number=tmc_ana%id_cell)
1059 
1060  ! dipole file
1061  IF (tmc_ana%id_dip .GT. 0) CALL close_file(unit_number=tmc_ana%id_dip)
1062 
1063  ! end the timing
1064  CALL timestop(handle)
1065  END SUBROUTINE analyse_files_close
1066 
1067 END MODULE tmc_file_io
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_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
header
Definition: header.F:13
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:1043
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:365
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:573
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:619
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:421
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:943
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