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input_cp2k_free_energy.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 !> \par History
10 !> 10.2005 split input_cp2k into smaller modules [fawzi]
11 !> \author teo & fawzi
12 ! **************************************************************************************************
13 MODULE input_cp2k_free_energy
14  USE bibliography, ONLY: barducbus2008,&
15  vandencic2006
16  USE cp_output_handling, ONLY: add_last_numeric,&
17  cp_print_key_section_create,&
18  high_print_level,&
19  low_print_level
20  USE cp_units, ONLY: cp_unit_to_cp2k
21  USE input_constants, ONLY: &
22  do_fe_ac, do_fe_meta, do_fe_ui, do_wall_gaussian, do_wall_m, do_wall_none, do_wall_p, &
23  do_wall_quadratic, do_wall_quartic, do_wall_reflective, gaussian
24  USE input_keyword_types, ONLY: keyword_create,&
25  keyword_release,&
26  keyword_type
27  USE input_section_types, ONLY: section_add_keyword,&
28  section_add_subsection,&
29  section_create,&
30  section_release,&
31  section_type
32  USE input_val_types, ONLY: char_t,&
33  integer_t,&
34  lchar_t,&
35  real_t
36  USE kinds, ONLY: dp
37  USE string_utilities, ONLY: s2a
38 #include "./base/base_uses.f90"
39 
40  IMPLICIT NONE
41  PRIVATE
42 
43  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
44  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_free_energy'
45 
46  PUBLIC :: create_metavar_section, &
47  create_fe_section
48 
49 !***
50 CONTAINS
51 
52 ! **************************************************************************************************
53 !> \brief creates the free energy section
54 !> \param section the section to be created
55 !> \author teo
56 ! **************************************************************************************************
57  SUBROUTINE create_fe_section(section)
58  TYPE(section_type), POINTER :: section
59 
60  TYPE(keyword_type), POINTER :: keyword
61  TYPE(section_type), POINTER :: print_key, subsection
62 
63  NULLIFY (subsection, keyword, print_key)
64  cpassert(.NOT. ASSOCIATED(section))
65  CALL section_create(section, __location__, name="free_energy", &
66  description="Controls the calculation of free energy and free energy derivatives"// &
67  " with different possible methods", &
68  n_keywords=0, n_subsections=1, repeats=.false.)
69 
70  CALL keyword_create(keyword, __location__, name="METHOD", &
71  description="Defines the method to use to compute free energy.", &
72  usage="METHOD (METADYN|UI|AC)", &
73  enum_c_vals=s2a("METADYN", "UI", "AC"), &
74  enum_i_vals=(/do_fe_meta, do_fe_ui, do_fe_ac/), &
75  enum_desc=s2a("Metadynamics", &
76  "Umbrella Integration", &
77  "Alchemical Change"), &
78  default_i_val=do_fe_meta, repeats=.false.)
79  CALL section_add_keyword(section, keyword)
80  CALL keyword_release(keyword)
81 
82  CALL create_metadyn_section(subsection)
83  CALL section_add_subsection(section, subsection)
84  CALL section_release(subsection)
85 
86  CALL create_ui_section(subsection)
87  CALL section_add_subsection(section, subsection)
88  CALL section_release(subsection)
89 
90  CALL create_ac_section(subsection)
91  CALL section_add_subsection(section, subsection)
92  CALL section_release(subsection)
93 
94  CALL cp_print_key_section_create(print_key, __location__, "free_energy_info", &
95  description="Controls the printing of basic and summary information during the"// &
96  " Free Energy calculation", &
97  print_level=low_print_level, each_iter_names=s2a("MD"), &
98  each_iter_values=(/1/), add_last=add_last_numeric, filename="__STD_OUT__")
99  CALL section_add_subsection(section, print_key)
100  CALL section_release(print_key)
101 
102  END SUBROUTINE create_fe_section
103 
104 ! **************************************************************************************************
105 !> \brief creates the metadynamics section
106 !> \param section the section to be created
107 !> \author teo
108 ! **************************************************************************************************
109  SUBROUTINE create_metadyn_section(section)
110  TYPE(section_type), POINTER :: section
111 
112  TYPE(keyword_type), POINTER :: keyword
113  TYPE(section_type), POINTER :: print_key, subsection
114 
115  cpassert(.NOT. ASSOCIATED(section))
116  CALL section_create(section, __location__, name="metadyn", &
117  description="This section sets parameters to set up a calculation of metadynamics.", &
118  n_keywords=1, n_subsections=1, repeats=.false., &
119  citations=(/vandencic2006/))
120 
121  NULLIFY (subsection, keyword, print_key)
122 
123  CALL keyword_create(keyword, __location__, name="USE_PLUMED", &
124  description="Specify whether to use plumed as an external metadynamics driver.", &
125  usage="USE_PLUMED .FALSE./.TRUE.", &
126  default_l_val=.false., lone_keyword_l_val=.true.)
127  CALL section_add_keyword(section, keyword)
128  CALL keyword_release(keyword)
129 
130  CALL keyword_create(keyword, __location__, name="PLUMED_INPUT_FILE", &
131  description="Specify the file name of the external plumed input file", &
132  usage="PLUMED_INPUT_FILE ./FILENAME", &
133  default_c_val="./plumed.dat")
134  CALL section_add_keyword(section, keyword)
135  CALL keyword_release(keyword)
136 
137  CALL keyword_create(keyword, __location__, name="MIN_NT_HILLS", &
138  description="Specify the minimum MD step interval between spawning "// &
139  "two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP "// &
140  "is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been "// &
141  "performed, the MD will continue without any spawning until MIN_NT_HILLS is "// &
142  "reached. The default value has the net effect of skipping this check.", &
143  usage="MIN_NT_HILLS {integer}", default_i_val=1)
144  CALL section_add_keyword(section, keyword)
145  CALL keyword_release(keyword)
146 
147  CALL keyword_create(keyword, __location__, name="NT_HILLS", &
148  description="Specify the maximum MD step interval between spawning "// &
149  "two hills. When negative, no new hills are spawned and only "// &
150  "the hills read from SPAWNED_HILLS_* are in effect. The latter "// &
151  "is useful when one wants to add a custom constant bias potential.", &
152  usage="NT_HILLS {integer}", default_i_val=30)
153  CALL section_add_keyword(section, keyword)
154  CALL keyword_release(keyword)
155 
156  CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
157  description="If a Lagrangian scheme is used the temperature for the collective "// &
158  "variables is specified. ", usage="TEMPERATURE <REAL>", &
159  default_r_val=0.0_dp, unit_str='K')
160  CALL section_add_keyword(section, keyword)
161  CALL keyword_release(keyword)
162 
163  !RG Adaptive hills
164  CALL keyword_create(keyword, __location__, name="MIN_DISP", &
165  description="Minimum displacement between hills before placing a new hill.", &
166  usage="MIN_DISP <REAL>", &
167  default_r_val=-1.0_dp)
168  CALL section_add_keyword(section, keyword)
169  CALL keyword_release(keyword)
170 
171  CALL keyword_create(keyword, __location__, name="OLD_HILL_NUMBER", &
172  description="Index of the last hill spawned for this walker.Needed to calculate MIN_DISP", &
173  usage="OLD_HILL_NUMBER <INT>", &
174  default_i_val=0)
175  CALL section_add_keyword(section, keyword)
176  CALL keyword_release(keyword)
177  CALL keyword_create(keyword, __location__, name="OLD_HILL_STEP", &
178  description="Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP", &
179  usage="OLD_HILL_STEP <INT>", &
180  default_i_val=0)
181  CALL section_add_keyword(section, keyword)
182  CALL keyword_release(keyword)
183  !RG Adaptive hills
184 
185  !Hills tail damping
186  CALL keyword_create(keyword, __location__, name="HILL_TAIL_CUTOFF", &
187  description="By setting this variable larger than 0 the tail of the Gaussian hill"// &
188  " is damped to zero faster. The Gaussian function is multiplied by a cutoff function"// &
189  " that becomes active at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of "// &
190  "the Gaussian and SCALE is the width of the Gaussian. For more than one METAVAR"// &
191  " X0 and SCALE are METAVAR-dependent."// &
192  " (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)", &
193  usage="HILL_TAIL_CUTOFF <REAL>", &
194  default_r_val=-1.0_dp)
195  CALL section_add_keyword(section, keyword)
196  CALL keyword_release(keyword)
197  CALL keyword_create(keyword, __location__, name="P_EXPONENT", &
198  description="Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.", &
199  usage="P_EXPONENT <INT>", &
200  default_i_val=8)
201  CALL section_add_keyword(section, keyword)
202  CALL keyword_release(keyword)
203  CALL keyword_create(keyword, __location__, name="Q_EXPONENT", &
204  description="Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.", &
205  usage="Q_EXPONENT <INT>", &
206  default_i_val=20)
207  CALL section_add_keyword(section, keyword)
208  CALL keyword_release(keyword)
209 
210  CALL keyword_create(keyword, __location__, name="SLOW_GROWTH", &
211  description="Let the last hill grow slowly over NT_HILLS. ", &
212  usage="SLOW_GROWTH {logical}", &
213  default_l_val=.false., lone_keyword_l_val=.true.)
214  CALL section_add_keyword(section, keyword)
215  CALL keyword_release(keyword)
216 
217  CALL keyword_create(keyword, __location__, name="TEMP_TOL", &
218  description="If a Lagrangian scheme is used the temperature tolerance for the collective "// &
219  "variables is specified.", usage="TEMP_TOL <REAL>", &
220  unit_str='K', default_r_val=0.0_dp)
221  CALL section_add_keyword(section, keyword)
222  CALL keyword_release(keyword)
223 
224  CALL keyword_create(keyword, __location__, name="LANGEVIN", &
225  description="If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated "// &
226  "with a LANGEVIN scheme.", &
227  usage="LANGEVIN {logical}", &
228  citations=(/vandencic2006/), &
229  default_l_val=.false., lone_keyword_l_val=.true.)
230  CALL section_add_keyword(section, keyword)
231  CALL keyword_release(keyword)
232 
233  CALL keyword_create(keyword, __location__, name="WW", &
234  description="Specifies the height of the gaussian to spawn. Default 0.1 .", &
235  usage="WW <REAL>", unit_str='hartree', default_r_val=0.1_dp)
236  CALL section_add_keyword(section, keyword)
237  CALL keyword_release(keyword)
238 
239  CALL keyword_create(keyword, __location__, name="DO_HILLS", &
240  description="This keyword enables the spawning of the hills. Default .FALSE.", &
241  usage="DO_HILLS", default_l_val=.false., lone_keyword_l_val=.true.)
242  CALL section_add_keyword(section, keyword)
243  CALL keyword_release(keyword)
244 
245  CALL keyword_create(keyword, __location__, name="WELL_TEMPERED", &
246  description="This keyword enables Well-tempered metadynamics. Default .FALSE.", &
247  usage="WELL_TEMPERED", citations=(/barducbus2008/), &
248  default_l_val=.false., lone_keyword_l_val=.true.)
249  CALL section_add_keyword(section, keyword)
250  CALL keyword_release(keyword)
251 
252  CALL keyword_create(keyword, __location__, name="DELTA_T", &
253  description="If Well-tempered metaD is used, the temperature parameter "// &
254  "must be specified.", usage="DELTA_T <REAL>", &
255  unit_str='K', default_r_val=0.0_dp)
256  CALL section_add_keyword(section, keyword)
257  CALL keyword_release(keyword)
258 
259  CALL keyword_create(keyword, __location__, name="WTGAMMA", &
260  description="If Well-tempered metaD is used, the gamma parameter "// &
261  "must be specified if not DELTA_T.", usage="WTGAMMA <REAL>", &
262  default_r_val=0.0_dp)
263  CALL section_add_keyword(section, keyword)
264  CALL keyword_release(keyword)
265 
266  CALL keyword_create(keyword, __location__, name="LAGRANGE", &
267  description="Specifies whether an extended-lagrangian should be used. Default .FALSE.", &
268  usage="LAGRANGE", default_l_val=.false., lone_keyword_l_val=.true.)
269  CALL section_add_keyword(section, keyword)
270  CALL keyword_release(keyword)
271 
272  CALL keyword_create(keyword, __location__, name="step_start_val", &
273  description="The starting step value for metadynamics", &
274  usage="step_start_val <integer>", default_i_val=0)
275  CALL section_add_keyword(section, keyword)
276  CALL keyword_release(keyword)
277 
278  CALL keyword_create(keyword, __location__, name="nhills_start_val", &
279  description="The starting value of previously spawned hills", &
280  usage="nhills_start_val <integer>", default_i_val=0)
281  CALL section_add_keyword(section, keyword)
282  CALL keyword_release(keyword)
283 
284  CALL keyword_create(keyword, __location__, name="COLVAR_AVG_TEMPERATURE_RESTART", &
285  description="COLVAR average temperature. Only for restarting purposes.", &
286  usage="COLVAR_AVG_TEMPERATURE_RESTART 0.0", default_r_val=0.0_dp)
287  CALL section_add_keyword(section, keyword)
288  CALL keyword_release(keyword)
289 
290  CALL keyword_create(keyword, __location__, name="TAMCSteps", &
291  description="Number of sampling points for z", &
292  usage="TAMCSteps <integer>", default_i_val=1)
293  CALL section_add_keyword(section, keyword)
294  CALL keyword_release(keyword)
295 
296  CALL keyword_create(keyword, __location__, name="timestep", &
297  description="The length of an integration step for colvars (TAMC only)", &
298  usage="timestep <real>", default_r_val=cp_unit_to_cp2k(value=0.5_dp, unit_str="fs"), &
299  unit_str="fs")
300 
301  CALL section_add_keyword(section, keyword)
302  CALL keyword_release(keyword)
303 
304  CALL create_metavar_section(subsection)
305  CALL section_add_subsection(section, subsection)
306  CALL section_release(subsection)
307 
308  CALL create_multiple_walkers_section(subsection)
309  CALL section_add_subsection(section, subsection)
310  CALL section_release(subsection)
311 
312  CALL section_create(subsection, __location__, name="print", &
313  description="Controls the printing properties during an metadynamics run", &
314  n_keywords=0, n_subsections=1, repeats=.true.)
315  NULLIFY (print_key)
316 
317  CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
318  description="Controls the printing of basic and summary information during"// &
319  " metadynamics.", &
320  print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
321  each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="__STD_OUT__")
322  CALL section_add_subsection(subsection, print_key)
323  CALL section_release(print_key)
324 
325  CALL cp_print_key_section_create(print_key, __location__, "temperature_colvar", &
326  description="Controls the printing of the temperature of COLVARS in an "// &
327  "extended lagrangian scheme.", &
328  print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
329  each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="__STD_OUT__")
330  CALL section_add_subsection(subsection, print_key)
331  CALL section_release(print_key)
332 
333  CALL cp_print_key_section_create(print_key, __location__, "COLVAR", &
334  description="Controls the printing of COLVAR summary information during"// &
335  " metadynamics. When an extended Lagrangian use used, the files"// &
336  " contain (in order): colvar value of the extended Lagrangian,"// &
337  " instantaneous colvar value, force due to the harmonic term of the extended"// &
338  " Lagrangian and the force due to the previously spawned hills,"// &
339  " the force due to the walls, the velocities in the extended"// &
340  " Lagrangian, the potential of the harmonic term of the"// &
341  " Lagrangian, the potential energy of the hills, the potential"// &
342  " energy of the walls and the temperature of the extended"// &
343  " Lagrangian. When the extended Lagrangian is not used, all"// &
344  " related fields are omitted.", &
345  print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
346  each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="COLVAR")
347  CALL section_add_subsection(subsection, print_key)
348  CALL section_release(print_key)
349 
350  CALL cp_print_key_section_create(print_key, __location__, "HILLS", &
351  description="Controls the printing of HILLS summary information during"// &
352  " metadynamics. The file contains: instantaneous colvar value, width of"// &
353  " the spawned gaussian and height of the gaussian. According the value of"// &
354  " the EACH keyword this file may not be synchronized with the COLVAR file.", &
355  print_level=high_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
356  each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="HILLS")
357  CALL section_add_subsection(subsection, print_key)
358  CALL section_release(print_key)
359 
360  CALL section_add_subsection(section, subsection)
361  CALL section_release(subsection)
362 
363  CALL create_metadyn_history(subsection, section)
364  END SUBROUTINE create_metadyn_section
365 
366 ! **************************************************************************************************
367 !> \brief creates the multiple walker section
368 !> \param section the section to be created
369 !> \author teodoro laino [tlaino] 10.2008
370 ! **************************************************************************************************
371  SUBROUTINE create_multiple_walkers_section(section)
372  TYPE(section_type), POINTER :: section
373 
374  TYPE(keyword_type), POINTER :: keyword
375  TYPE(section_type), POINTER :: subsection
376 
377  cpassert(.NOT. ASSOCIATED(section))
378  CALL section_create(section, __location__, name="MULTIPLE_WALKERS", &
379  description="Enables and configures the metadynamics using multiple walkers.", &
380  n_keywords=0, n_subsections=0, repeats=.false.)
381 
382  NULLIFY (subsection, keyword)
383  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
384  description="Controls the usage of the multiple walkers in a metadynamics run.", &
385  usage="&MULTIPLE_WALKERS T", default_l_val=.false., lone_keyword_l_val=.true.)
386  CALL section_add_keyword(section, keyword)
387  CALL keyword_release(keyword)
388 
389  CALL keyword_create(keyword, __location__, name="WALKER_ID", &
390  description="Sets the walker ID for the local metadynamics run.", &
391  usage="WALKER_ID <INTEGER>", type_of_var=integer_t)
392  CALL section_add_keyword(section, keyword)
393  CALL keyword_release(keyword)
394 
395  CALL keyword_create(keyword, __location__, name="NUMBER_OF_WALKERS", &
396  description="Sets the total number of walkers in the metadynamic run.", &
397  usage="NUMBER_OF_WALKERS <INTEGER>", type_of_var=integer_t)
398  CALL section_add_keyword(section, keyword)
399  CALL keyword_release(keyword)
400 
401  CALL keyword_create(keyword, __location__, name="WALKER_COMM_FREQUENCY", &
402  description="Sets the frequency (in unit of spawned hills) for the "// &
403  "communication between the several walkers, in order to update the "// &
404  "local list of hills with the ones coming from the other walkers", &
405  usage="WALKER_COMM_FREQUENCY <INTEGER>", default_i_val=1)
406  CALL section_add_keyword(section, keyword)
407  CALL keyword_release(keyword)
408 
409  CALL keyword_create(keyword, __location__, name="WALKERS_STATUS", &
410  description="Stores the status of the several walkers in the local run.", &
411  usage="WALKERS_STATUS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
412  CALL section_add_keyword(section, keyword)
413  CALL keyword_release(keyword)
414 
415  CALL section_create(subsection, __location__, name="WALKERS_FILE_NAME", &
416  description="Specify the basename for the NUMBER_OF_WALKERS files used to "// &
417  "communicate between the walkers. Absolute path can be input as well "// &
418  "together with the filename. One file will be created for each spawned hill.", &
419  n_keywords=1, n_subsections=0, repeats=.false.)
420  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
421  description="Specified the communication filename for each walker.", repeats=.true., &
422  usage="{String}", type_of_var=lchar_t, n_var=1)
423  CALL section_add_keyword(subsection, keyword)
424  CALL keyword_release(keyword)
425  CALL section_add_subsection(section, subsection)
426  CALL section_release(subsection)
427  END SUBROUTINE create_multiple_walkers_section
428 
429 ! **************************************************************************************************
430 !> \brief creates the alchemical section for free energy evaluation
431 !> \param section the section to be created
432 !> \author teodoro laino [tlaino] 04.2007
433 ! **************************************************************************************************
434  SUBROUTINE create_ac_section(section)
435  TYPE(section_type), POINTER :: section
436 
437  TYPE(keyword_type), POINTER :: keyword
438 
439  NULLIFY (keyword)
440  cpassert(.NOT. ASSOCIATED(section))
441  CALL section_create(section, __location__, name="ALCHEMICAL_CHANGE", &
442  description="Controls the calculation of delta free energies"// &
443  " with the alchemical change method.", &
444  n_keywords=0, n_subsections=0, repeats=.false.)
445 
446  CALL keyword_create(keyword, __location__, name="PARAMETER", &
447  description="Defines the perturbing parameter of the alchemical change transformation", &
448  usage="PARAMETERS k", type_of_var=char_t, &
449  n_var=1)
450  CALL section_add_keyword(section, keyword)
451  CALL keyword_release(keyword)
452 
453  CALL keyword_create(keyword, __location__, name="WEIGHTING_FUNCTION", &
454  description="Specifies the weighting function (umbrella potential, part of the mixing function)", &
455  usage="WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))", type_of_var=lchar_t, &
456  n_var=1, default_lc_val="0")
457  CALL section_add_keyword(section, keyword)
458  CALL keyword_release(keyword)
459 
460  CALL keyword_create(keyword, __location__, name="EPS_CONV", &
461  description="Set the relative tolerance for the convergence of the free energy derivative", &
462  usage="EPS_CONV <REAL>", &
463  default_r_val=1.0e-2_dp)
464  CALL section_add_keyword(section, keyword)
465  CALL keyword_release(keyword)
466 
467  CALL keyword_create(keyword, __location__, name="NEQUIL_STEPS", &
468  description="Set the number of equilibration steps, skipped to compute averages", &
469  usage="NEQUIL_STEPS <INTEGER>", &
470  default_i_val=0)
471  CALL section_add_keyword(section, keyword)
472  CALL keyword_release(keyword)
473 
474  END SUBROUTINE create_ac_section
475 
476 ! **************************************************************************************************
477 !> \brief creates the umbrella integration section
478 !> \param section the section to be created
479 !> \author teodoro laino [tlaino] 01.2007
480 ! **************************************************************************************************
481  SUBROUTINE create_ui_section(section)
482  TYPE(section_type), POINTER :: section
483 
484  TYPE(section_type), POINTER :: subsection
485 
486  cpassert(.NOT. ASSOCIATED(section))
487  CALL section_create(section, __location__, name="umbrella_integration", &
488  description="Controls the calculation of free energy derivatives"// &
489  " with the umbrella integration method.", &
490  n_keywords=0, n_subsections=0, repeats=.false.)
491 
492  NULLIFY (subsection)
493  CALL create_uvar_conv_section(subsection)
494  CALL section_add_subsection(section, subsection)
495  CALL section_release(subsection)
496 
497  CALL create_uvar_section(subsection)
498  CALL section_add_subsection(section, subsection)
499  CALL section_release(subsection)
500 
501  END SUBROUTINE create_ui_section
502 
503 ! **************************************************************************************************
504 !> \brief Creates the velocity section
505 !> \param section the section to create
506 !> \param metadyn_section ...
507 !> \author teo
508 ! **************************************************************************************************
509  SUBROUTINE create_metadyn_history(section, metadyn_section)
510  TYPE(section_type), POINTER :: section, metadyn_section
511 
512  TYPE(keyword_type), POINTER :: keyword
513 
514  cpassert(.NOT. ASSOCIATED(section))
515  CALL section_create(section, __location__, name="SPAWNED_HILLS_POS", &
516  description="The position of the spawned hills during metadynamics. "// &
517  "Used for RESTART.", &
518  n_keywords=1, n_subsections=0, repeats=.false.)
519  NULLIFY (keyword)
520  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
521  description="Specify the spawned hills", repeats=.true., &
522  usage="{Real} ...", type_of_var=real_t, n_var=-1)
523  CALL section_add_keyword(section, keyword)
524  CALL keyword_release(keyword)
525  CALL section_add_subsection(metadyn_section, section)
526  CALL section_release(section)
527 
528  CALL section_create(section, __location__, name="SPAWNED_HILLS_SCALE", &
529  description="The scales of the spawned hills during metadynamics. "// &
530  "Used for RESTART. When a scale is zero in one or more "// &
531  "directions, the Gaussian hill is assumed to be infinitely wide "// &
532  "in those directions. The latter can be used to combine spawned "// &
533  "hills from multiple 1D metadynamics runs in one multidimensional "// &
534  "metadynamics run.", &
535  n_keywords=1, n_subsections=0, repeats=.false.)
536  NULLIFY (keyword)
537  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
538  description="Specify the spawned hills", repeats=.true., &
539  usage="{Real} ...", type_of_var=real_t, n_var=-1)
540  CALL section_add_keyword(section, keyword)
541  CALL keyword_release(keyword)
542  CALL section_add_subsection(metadyn_section, section)
543  CALL section_release(section)
544 
545  CALL section_create(section, __location__, name="SPAWNED_HILLS_HEIGHT", &
546  description="The height of the spawned hills during metadynamics. "// &
547  "Used for RESTART.", &
548  n_keywords=1, n_subsections=0, repeats=.false.)
549  NULLIFY (keyword)
550  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
551  description="Specify the spawned hills", repeats=.true., &
552  usage="{Real}", type_of_var=real_t, n_var=1)
553  CALL section_add_keyword(section, keyword)
554  CALL keyword_release(keyword)
555  CALL section_add_subsection(metadyn_section, section)
556  CALL section_release(section)
557 
558  CALL section_create(section, __location__, name="SPAWNED_HILLS_INVDT", &
559  description="The inverse of the DELTA_T parameter used for Well-Tempered metadynamics. "// &
560  "Used for RESTART.", &
561  n_keywords=1, n_subsections=0, repeats=.false.)
562  NULLIFY (keyword)
563  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
564  description="Specify the spawned hills", repeats=.true., &
565  usage="{Real}", type_of_var=real_t, n_var=1)
566  CALL section_add_keyword(section, keyword)
567  CALL keyword_release(keyword)
568  CALL section_add_subsection(metadyn_section, section)
569  CALL section_release(section)
570  !
571  ! Extended Lagrangian
572  !
573  CALL section_create(section, __location__, name="EXT_LAGRANGE_SS0", &
574  description="Colvar position within an extended Lagrangian formalism. "// &
575  "Used for RESTART.", &
576  n_keywords=1, n_subsections=0, repeats=.false.)
577  NULLIFY (keyword)
578  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
579  description="Specified the positions", repeats=.true., &
580  usage="{Real}", type_of_var=real_t, n_var=1)
581  CALL section_add_keyword(section, keyword)
582  CALL keyword_release(keyword)
583  CALL section_add_subsection(metadyn_section, section)
584  CALL section_release(section)
585 
586  CALL section_create(section, __location__, name="EXT_LAGRANGE_VVP", &
587  description="Colvar velocities within an extended Lagrangian formalism. "// &
588  "Used for RESTART.", &
589  n_keywords=1, n_subsections=0, repeats=.false.)
590  NULLIFY (keyword)
591  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
592  description="Specified the velocities", repeats=.true., &
593  usage="{Real}", type_of_var=real_t, n_var=1)
594  CALL section_add_keyword(section, keyword)
595  CALL keyword_release(keyword)
596  CALL section_add_subsection(metadyn_section, section)
597  CALL section_release(section)
598 
599  CALL section_create(section, __location__, name="EXT_LAGRANGE_SS", &
600  description="Colvar Theta within an extended Lagrangian formalism. "// &
601  "Used for RESTART.", &
602  n_keywords=1, n_subsections=0, repeats=.false.)
603  NULLIFY (keyword)
604  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
605  description="Specified the theta", repeats=.true., &
606  usage="{Real}", type_of_var=real_t, n_var=1)
607  CALL section_add_keyword(section, keyword)
608  CALL keyword_release(keyword)
609  CALL section_add_subsection(metadyn_section, section)
610  CALL section_release(section)
611 
612  CALL section_create(section, __location__, name="EXT_LAGRANGE_FS", &
613  description="Colvar force within an extended Lagrangian formalism. "// &
614  "Used for RESTART.", &
615  n_keywords=1, n_subsections=0, repeats=.false.)
616  NULLIFY (keyword)
617  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
618  description="Specified the theta", repeats=.true., &
619  usage="{Real}", type_of_var=real_t, n_var=1)
620  CALL section_add_keyword(section, keyword)
621  CALL keyword_release(keyword)
622  CALL section_add_subsection(metadyn_section, section)
623  CALL section_release(section)
624 
625  END SUBROUTINE create_metadyn_history
626 
627 ! **************************************************************************************************
628 !> \brief creates the metavar section
629 !> \param section the section to be created
630 !> \author teo
631 ! **************************************************************************************************
632  SUBROUTINE create_metavar_section(section)
633  TYPE(section_type), POINTER :: section
634 
635  TYPE(keyword_type), POINTER :: keyword
636  TYPE(section_type), POINTER :: subsection, wall_section
637 
638  cpassert(.NOT. ASSOCIATED(section))
639  CALL section_create(section, __location__, name="METAVAR", &
640  description="This section specify the nature of the collective variables.", &
641  n_keywords=1, n_subsections=1, repeats=.true.)
642 
643  NULLIFY (keyword)
644  CALL keyword_create(keyword, __location__, name="LAMBDA", &
645  description="Specifies the lambda parameter for the coupling of the collective variable with the system coordinates in the"// &
646  " extended lagrangian scheme.", &
647  usage="LAMBDA <REAL>", unit_str='internal_cp2k', type_of_var=real_t)
648  CALL section_add_keyword(section, keyword)
649  CALL keyword_release(keyword)
650 
651  CALL keyword_create(keyword, __location__, name="MASS", &
652  description="Specifies the mass parameter of the collective variable in the"// &
653  " extended lagrangian scheme.", usage="MASS <REAL>", unit_str='amu', type_of_var=real_t)
654  CALL section_add_keyword(section, keyword)
655  CALL keyword_release(keyword)
656 
657  CALL keyword_create(keyword, __location__, name="GAMMA", &
658  description="Specifies the friction term in Langevin integration of the collective variable in the"// &
659  " extended lagrangian scheme.", &
660  citations=(/vandencic2006/), &
661  usage="GAMMA {real}", type_of_var=real_t, unit_str="fs^-1")
662  CALL section_add_keyword(section, keyword)
663  CALL keyword_release(keyword)
664 
665  CALL keyword_create(keyword, __location__, name="SCALE", &
666  variants=(/"WIDTH"/), &
667  description="Specifies the scale factor for the following collective variable. The history "// &
668  "dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} "// &
669  "[EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], "// &
670  "where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills. ", &
671  usage="SCALE <REAL>", type_of_var=real_t, unit_str='internal_cp2k')
672  CALL section_add_keyword(section, keyword)
673  CALL keyword_release(keyword)
674 
675  CALL keyword_create(keyword, __location__, name="COLVAR", &
676  description="Specifies the colvar on which to apply metadynamics.", &
677  usage="COLVAR {integer}", type_of_var=integer_t)
678  CALL section_add_keyword(section, keyword)
679  CALL keyword_release(keyword)
680 
681  ! Wall section
682  NULLIFY (wall_section, subsection)
683  CALL section_create(wall_section, __location__, name="WALL", &
684  description="Controls the activation of walls on COLVAR during a metadynamic run.", &
685  n_keywords=0, n_subsections=1, repeats=.true.)
686 
687  CALL keyword_create( &
688  keyword, __location__, name="TYPE", &
689  description="Specify the type of wall", &
690  usage=" TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", &
691  enum_c_vals=s2a("REFLECTIVE", "QUADRATIC", "QUARTIC", "GAUSSIAN", "NONE"), &
692  enum_desc=s2a("Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.", &
693  "Applies a quadratic potential at the wall position.", &
694  "Applies a quartic potential at the wall position.", &
695  "Applies a gaussian potential at the wall position.", &
696  "No walls are applied."), &
697  enum_i_vals=(/do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none/), &
698  default_i_val=do_wall_none)
699  CALL section_add_keyword(wall_section, keyword)
700  CALL keyword_release(keyword)
701 
702  CALL keyword_create(keyword, __location__, name="POSITION", &
703  description="Specify the value of the colvar for the wall position", &
704  usage="POSITION <REAL>", unit_str='internal_cp2k', &
705  type_of_var=real_t)
706  CALL section_add_keyword(wall_section, keyword)
707  CALL keyword_release(keyword)
708 
709  ! Reflective wall
710  CALL section_create(subsection, __location__, name="REFLECTIVE", &
711  description="Parameters controlling the reflective wall", &
712  n_keywords=0, n_subsections=1, repeats=.false.)
713 
714  CALL keyword_create(keyword, __location__, name="DIRECTION", &
715  description="Specify the direction of the wall.", &
716  usage=" TYPE (WALL_PLUS|WALL_MINUS)", &
717  enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
718  enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
719  "Wall extends from the position towards smaller values of COLVAR"), &
720  enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p)
721  CALL section_add_keyword(subsection, keyword)
722  CALL keyword_release(keyword)
723  CALL section_add_subsection(wall_section, subsection)
724  CALL section_release(subsection)
725 
726  ! Quadratic wall
727  CALL section_create(subsection, __location__, name="QUADRATIC", &
728  description="Parameters controlling the quadratic wall", &
729  n_keywords=0, n_subsections=1, repeats=.false.)
730 
731  CALL keyword_create(keyword, __location__, name="DIRECTION", &
732  description="Specify the direction of the wall.", &
733  usage=" TYPE (WALL_PLUS|WALL_MINUS)", &
734  enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
735  enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
736  "Wall extends from the position towards smaller values of COLVAR"), &
737  enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p)
738  CALL section_add_keyword(subsection, keyword)
739  CALL keyword_release(keyword)
740 
741  CALL keyword_create(keyword, __location__, name="K", &
742  description="Specify the value of the quadratic potential constant: K*(CV-POS)^2", &
743  usage="K <REAL>", unit_str='hartree', &
744  type_of_var=real_t)
745  CALL section_add_keyword(subsection, keyword)
746  CALL keyword_release(keyword)
747 
748  CALL section_add_subsection(wall_section, subsection)
749  CALL section_release(subsection)
750 
751  ! Quartic wall
752  CALL section_create(subsection, __location__, name="QUARTIC", &
753  description="Parameters controlling the quartic wall", &
754  n_keywords=0, n_subsections=1, repeats=.false.)
755 
756  CALL keyword_create(keyword, __location__, name="DIRECTION", &
757  description="Specify the direction of the wall.", &
758  usage=" TYPE (WALL_PLUS|WALL_MINUS)", &
759  enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
760  enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
761  "Wall extends from the position towards smaller values of COLVAR"), &
762  enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p)
763  CALL section_add_keyword(subsection, keyword)
764  CALL keyword_release(keyword)
765 
766  CALL keyword_create(keyword, __location__, name="K", &
767  description="Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4", &
768  usage="K <REAL>", unit_str='hartree', &
769  type_of_var=real_t)
770  CALL section_add_keyword(subsection, keyword)
771  CALL keyword_release(keyword)
772 
773  CALL section_add_subsection(wall_section, subsection)
774  CALL section_release(subsection)
775 
776  ! Gaussian wall
777  CALL section_create(subsection, __location__, name="GAUSSIAN", &
778  description="Parameters controlling the gaussian wall.", &
779  n_keywords=0, n_subsections=1, repeats=.false.)
780 
781  CALL keyword_create(keyword, __location__, name="WW", &
782  description="Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)", &
783  usage="K <REAL>", unit_str='hartree', &
784  type_of_var=real_t)
785  CALL section_add_keyword(subsection, keyword)
786  CALL keyword_release(keyword)
787 
788  CALL keyword_create(keyword, __location__, name="SIGMA", &
789  description="Specify the width of the gaussian: WW*e^(-((CV-POS)/sigma)^2)", &
790  usage="SIGMA <REAL>", unit_str='internal_cp2k', &
791  type_of_var=real_t)
792  CALL section_add_keyword(subsection, keyword)
793  CALL keyword_release(keyword)
794 
795  CALL section_add_subsection(wall_section, subsection)
796  CALL section_release(subsection)
797 
798  CALL section_add_subsection(section, wall_section)
799  CALL section_release(wall_section)
800 
801  END SUBROUTINE create_metavar_section
802 
803 ! **************************************************************************************************
804 !> \brief creates the uvar section
805 !> \param section the section to be created
806 !> \author teo
807 ! **************************************************************************************************
808  SUBROUTINE create_uvar_section(section)
809  TYPE(section_type), POINTER :: section
810 
811  TYPE(keyword_type), POINTER :: keyword
812 
813  cpassert(.NOT. ASSOCIATED(section))
814  CALL section_create(section, __location__, name="UVAR", &
815  description="This section specify the nature of the collective variables"// &
816  " used in computing the free energy.", &
817  n_keywords=1, n_subsections=1, repeats=.true.)
818 
819  NULLIFY (keyword)
820 
821  CALL keyword_create(keyword, __location__, name="COLVAR", &
822  description="Specifies the colvar used to compute free energy", &
823  usage="COLVAR {integer}", type_of_var=integer_t)
824  CALL section_add_keyword(section, keyword)
825  CALL keyword_release(keyword)
826  END SUBROUTINE create_uvar_section
827 
828 ! **************************************************************************************************
829 !> \brief creates the section specifying parameters to control the convergence
830 !> of the free energy
831 !> \param section the section to be created
832 !> \author teodoro laino [tlaino] 01.2007
833 ! **************************************************************************************************
834  SUBROUTINE create_uvar_conv_section(section)
835  TYPE(section_type), POINTER :: section
836 
837  TYPE(keyword_type), POINTER :: keyword
838 
839  cpassert(.NOT. ASSOCIATED(section))
840  CALL section_create(section, __location__, name="CONVERGENCE_CONTROL", &
841  description="This section specify parameters controlling the convergence"// &
842  " of the free energy.", &
843  n_keywords=1, n_subsections=1, repeats=.true.)
844 
845  NULLIFY (keyword)
846  CALL keyword_create(keyword, __location__, name="COARSE_GRAINED_WIDTH", &
847  variants=(/"CG_WIDTH"/), &
848  description="Width of segments in MD steps to generate the set of"// &
849  " coarse grained data, providing a correlation independent data set.", &
850  usage="COARSE_GRAINED_WIDTH <INTEGER>", default_i_val=50)
851  CALL section_add_keyword(section, keyword)
852  CALL keyword_release(keyword)
853 
854  CALL keyword_create(keyword, __location__, name="MAX_COARSE_GRAINED_WIDTH", &
855  variants=(/"MAX_CG_WIDTH"/), &
856  description="Max Width of segments in MD steps to generate the set of"// &
857  " coarse grained data.", &
858  usage="MAX_COARSE_GRAINED_WIDTH <INTEGER>", default_i_val=200)
859  CALL section_add_keyword(section, keyword)
860  CALL keyword_release(keyword)
861 
862  CALL keyword_create(keyword, __location__, name="COARSE_GRAINED_POINTS", &
863  variants=(/"CG_POINTS"/), &
864  description="Set the minimum amount of coarse grained points to collect"// &
865  " before starting the statistical analysis", &
866  usage="COARSE_GRAINED_POINTS <INTEGER>", default_i_val=30)
867  CALL section_add_keyword(section, keyword)
868  CALL keyword_release(keyword)
869 
870  CALL keyword_create(keyword, __location__, name="EPS_CONV", &
871  description="Set the relative tolerance for the convergence of the collective"// &
872  " variable averages used to compute the free energy.", &
873  usage="EPS_CONV <REAL>", &
874  default_r_val=1.0e-2_dp)
875  CALL section_add_keyword(section, keyword)
876  CALL keyword_release(keyword)
877 
878  CALL keyword_create(keyword, __location__, name="K_CONFIDENCE_LIMIT", &
879  description="Set the confidence limit for the Mann-Kendall trend test.", &
880  usage="K_CONFIDENCE_LIMIT <REAL>", &
881  default_r_val=0.90_dp)
882  CALL section_add_keyword(section, keyword)
883  CALL keyword_release(keyword)
884 
885  CALL keyword_create(keyword, __location__, name="SW_CONFIDENCE_LIMIT", &
886  description="Set the confidence limit for the Shapiro-Wilks normality test.", &
887  usage="SW_CONFIDENCE_LIMIT <REAL>", &
888  default_r_val=0.90_dp)
889  CALL section_add_keyword(section, keyword)
890  CALL keyword_release(keyword)
891 
892  CALL keyword_create(keyword, __location__, name="VN_CONFIDENCE_LIMIT", &
893  description="Set the confidence limit for the Von Neumann serial correlation test.", &
894  usage="VN_CONFIDENCE_LIMIT <REAL>", &
895  default_r_val=0.90_dp)
896  CALL section_add_keyword(section, keyword)
897  CALL keyword_release(keyword)
898  END SUBROUTINE create_uvar_conv_section
899 
900 END MODULE input_cp2k_free_energy
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::barducbus2008
integer, save, public barducbus2008
Definition: bibliography.F:43
bibliography::vandencic2006
integer, save, public vandencic2006
Definition: bibliography.F:43
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition: cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition: cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition: cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition: cp_output_handling.F:174
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition: cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_wall_p
integer, parameter, public do_wall_p
Definition: input_constants.F:372
input_constants::do_wall_m
integer, parameter, public do_wall_m
Definition: input_constants.F:372
input_constants::do_fe_ac
integer, parameter, public do_fe_ac
Definition: input_constants.F:362
input_constants::do_wall_none
integer, parameter, public do_wall_none
Definition: input_constants.F:366
input_constants::do_wall_gaussian
integer, parameter, public do_wall_gaussian
Definition: input_constants.F:366
input_constants::do_fe_ui
integer, parameter, public do_fe_ui
Definition: input_constants.F:362
input_constants::do_wall_quartic
integer, parameter, public do_wall_quartic
Definition: input_constants.F:366
input_constants::do_wall_reflective
integer, parameter, public do_wall_reflective
Definition: input_constants.F:366
input_constants::do_wall_quadratic
integer, parameter, public do_wall_quadratic
Definition: input_constants.F:366
input_constants::do_fe_meta
integer, parameter, public do_fe_meta
Definition: input_constants.F:362
input_constants::gaussian
integer, parameter, public gaussian
Definition: input_constants.F:153
input_cp2k_free_energy
Definition: input_cp2k_free_energy.F:13
input_cp2k_free_energy::create_metavar_section
subroutine, public create_metavar_section(section)
creates the metavar section
Definition: input_cp2k_free_energy.F:633
input_cp2k_free_energy::create_fe_section
subroutine, public create_fe_section(section)
creates the free energy section
Definition: input_cp2k_free_energy.F:58
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16