Line data Source code
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 : !> - taken out of input_cp2k_motion
11 : !> \author Ole Schuett
12 : ! **************************************************************************************************
13 :
14 : MODULE input_cp2k_md
15 : USE bibliography, ONLY: &
16 : Evans1983, Guidon2008, Kantorovich2008, Kantorovich2008a, Kuhne2007, Minary2003, &
17 : Rengaraj2020, Ricci2003, Tuckerman1992, VandeVondele2002, West2006
18 : USE cp_output_handling, ONLY: add_last_numeric,&
19 : cp_print_key_section_create,&
20 : debug_print_level,&
21 : high_print_level,&
22 : low_print_level,&
23 : medium_print_level
24 : USE cp_units, ONLY: cp_unit_to_cp2k
25 : USE input_constants, ONLY: &
26 : isokin_ensemble, langevin_ensemble, md_init_default, md_init_vib, npe_f_ensemble, &
27 : npe_i_ensemble, nph_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, &
28 : npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, nve_ensemble, nvt_adiabatic_ensemble, &
29 : nvt_ensemble, reftraj_ensemble
30 : USE input_cp2k_barostats, ONLY: create_barostat_section
31 : USE input_cp2k_thermostats, ONLY: create_region_section,&
32 : create_thermo_fast_section,&
33 : create_thermo_slow_section,&
34 : create_thermostat_section
35 : USE input_keyword_types, ONLY: keyword_create,&
36 : keyword_release,&
37 : keyword_type
38 : USE input_section_types, ONLY: section_add_keyword,&
39 : section_add_subsection,&
40 : section_create,&
41 : section_release,&
42 : section_type
43 : USE input_val_types, ONLY: integer_t,&
44 : lchar_t,&
45 : real_t
46 : USE kinds, ONLY: dp
47 : USE reftraj_types, ONLY: REFTRAJ_EVAL_ENERGY,&
48 : REFTRAJ_EVAL_ENERGY_FORCES,&
49 : REFTRAJ_EVAL_NONE
50 : USE string_utilities, ONLY: s2a
51 : #include "../base/base_uses.f90"
52 :
53 : IMPLICIT NONE
54 : PRIVATE
55 :
56 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
57 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_md'
58 :
59 : PUBLIC :: create_md_section
60 :
61 : CONTAINS
62 :
63 : ! **************************************************************************************************
64 : !> \brief ...
65 : !> \param section will contain the md section
66 : !> \author fawzi
67 : ! **************************************************************************************************
68 28669 : SUBROUTINE create_md_section(section)
69 : TYPE(section_type), POINTER :: section
70 :
71 : TYPE(keyword_type), POINTER :: keyword
72 : TYPE(section_type), POINTER :: subsection
73 :
74 28669 : CPASSERT(.NOT. ASSOCIATED(section))
75 : CALL section_create(section, __LOCATION__, name="MD", &
76 : description="This section defines the whole set of parameters needed perform an MD run.", &
77 28669 : n_keywords=13, n_subsections=6, repeats=.FALSE.)
78 :
79 28669 : NULLIFY (keyword, subsection)
80 : CALL keyword_create(keyword, __LOCATION__, name="ensemble", &
81 : description="The ensemble/integrator that you want to use for MD propagation", &
82 : usage="ensemble nve", &
83 : default_i_val=nve_ensemble, &
84 : enum_c_vals=s2a("NVE", "NVT", "NPT_I", "NPT_F", "MSST", "MSST_DAMPED", &
85 : "HYDROSTATICSHOCK", "ISOKIN", "REFTRAJ", "LANGEVIN", "NPE_F", &
86 : "NPE_I", "NVT_ADIABATIC", "NPT_IA"), &
87 : enum_desc=s2a("constant energy (microcanonical)", &
88 : "constant temperature and volume (canonical)", &
89 : "constant temperature and pressure using an isotropic cell", &
90 : "constant temperature and pressure using a flexible cell", &
91 : "simulate steady shock (uniaxial)", &
92 : "simulate steady shock (uniaxial) with extra viscosity", &
93 : "simulate steady shock with hydrostatic pressure", &
94 : "constant kinetic energy", &
95 : "reading frames from a file called reftraj.xyz (e.g. for property calculation)", &
96 : "langevin dynamics (constant temperature)", &
97 : "constant pressure ensemble (no thermostat)", &
98 : "constant pressure ensemble using an isotropic cell (no thermostat)", &
99 : "adiabatic dynamics in constant temperature and volume ensemble (CAFES)", &
100 : "NPT_I ensemble with frozen atoms in absolute coordinate"), &
101 : citations=(/Evans1983, VandeVondele2002, Minary2003/), &
102 : enum_i_vals=(/nve_ensemble, nvt_ensemble, npt_i_ensemble, npt_f_ensemble, &
103 : nph_uniaxial_ensemble, nph_uniaxial_damped_ensemble, nph_ensemble, isokin_ensemble, &
104 : reftraj_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
105 114676 : nvt_adiabatic_ensemble, npt_ia_ensemble/))
106 28669 : CALL section_add_keyword(section, keyword)
107 28669 : CALL keyword_release(keyword)
108 :
109 : CALL keyword_create(keyword, __LOCATION__, name="steps", &
110 : description="The number of MD steps to perform, counting from step_start_val. ", &
111 28669 : usage="steps 100", default_i_val=3)
112 28669 : CALL section_add_keyword(section, keyword)
113 28669 : CALL keyword_release(keyword)
114 :
115 : CALL keyword_create(keyword, __LOCATION__, name="max_steps", &
116 : description="The number of MD steps to perform, counting from step 1", &
117 28669 : usage="max_steps 100", default_i_val=1000000000)
118 28669 : CALL section_add_keyword(section, keyword)
119 28669 : CALL keyword_release(keyword)
120 :
121 : CALL keyword_create(keyword, __LOCATION__, name="timestep", &
122 : description="The length of an integration step (in case RESPA the large TIMESTEP)", &
123 : usage="timestep 1.0", default_r_val=cp_unit_to_cp2k(value=0.5_dp, unit_str="fs"), &
124 28669 : unit_str="fs")
125 28669 : CALL section_add_keyword(section, keyword)
126 28669 : CALL keyword_release(keyword)
127 :
128 : CALL keyword_create(keyword, __LOCATION__, name="step_start_val", &
129 : description="The starting step value for the MD", usage="step_start_val <integer>", &
130 28669 : default_i_val=0)
131 28669 : CALL section_add_keyword(section, keyword)
132 28669 : CALL keyword_release(keyword)
133 :
134 : CALL keyword_create(keyword, __LOCATION__, name="time_start_val", &
135 : description="The starting timer value for the MD", &
136 : usage="time_start_val <real>", default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="fs"), &
137 28669 : unit_str="fs")
138 28669 : CALL section_add_keyword(section, keyword)
139 28669 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="econs_start_val", &
142 : description="The starting value of the conserved quantity", &
143 : usage="econs_start_val <real>", default_r_val=0.0_dp, &
144 28669 : unit_str="hartree")
145 28669 : CALL section_add_keyword(section, keyword)
146 28669 : CALL keyword_release(keyword)
147 :
148 : CALL keyword_create(keyword, __LOCATION__, name="temperature", &
149 : description="The temperature in K used to initialize "// &
150 : "the velocities with init and pos restart, and in the NPT/NVT simulations", &
151 : usage="temperature 325.0", default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
152 28669 : unit_str="K")
153 28669 : CALL section_add_keyword(section, keyword)
154 28669 : CALL keyword_release(keyword)
155 :
156 : CALL keyword_create(keyword, __LOCATION__, name="temp_tol", &
157 : variants=s2a("temp_to", "temperature_tolerance"), &
158 : description="The maximum accepted deviation of the (global) temperature "// &
159 : "from the desired target temperature before a rescaling of the velocites "// &
160 : "is performed. If it is 0 no rescaling is performed. NOTE: This keyword is "// &
161 : "obsolescent; Using a CSVR thermostat with a short timeconstant is "// &
162 : "recommended as a better alternative.", &
163 28669 : usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K')
164 28669 : CALL section_add_keyword(section, keyword)
165 28669 : CALL keyword_release(keyword)
166 :
167 : CALL keyword_create(keyword, __LOCATION__, name="temp_kind", &
168 : description="Compute the temperature per each kind separately", &
169 : usage="temp_kind LOGICAL", &
170 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
171 28669 : CALL section_add_keyword(section, keyword)
172 28669 : CALL keyword_release(keyword)
173 :
174 : CALL keyword_create(keyword, __LOCATION__, name="scale_temp_kind", &
175 : description="When necessary rescale the temperature per each kind separately", &
176 : usage="scale_temp_kind LOGICAL", &
177 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
178 28669 : CALL section_add_keyword(section, keyword)
179 28669 : CALL keyword_release(keyword)
180 :
181 : CALL keyword_create(keyword, __LOCATION__, name="comvel_tol", &
182 : description="The maximum accepted velocity of the center of mass. "// &
183 : "With Shell-Model, comvel may drift if MD%THERMOSTAT%REGION /= GLOBAL ", &
184 28669 : usage="comvel_tol 0.1", type_of_var=real_t, n_var=1, unit_str="bohr*au_t^-1")
185 28669 : CALL section_add_keyword(section, keyword)
186 28669 : CALL keyword_release(keyword)
187 :
188 : CALL keyword_create(keyword, __LOCATION__, name="angvel_tol", &
189 : description="The maximum accepted angular velocity. This option is ignored "// &
190 : "when the system is periodic. Removes the components of the velocities that "// &
191 : "project on the external rotational degrees of freedom.", &
192 28669 : usage="angvel_tol 0.1", type_of_var=real_t, n_var=1, unit_str="bohr*au_t^-1")
193 28669 : CALL section_add_keyword(section, keyword)
194 28669 : CALL keyword_release(keyword)
195 :
196 : CALL keyword_create(keyword, __LOCATION__, name="angvel_zero", &
197 : description="Set the initial angular velocity to zero. This option is ignored "// &
198 : "when the system is periodic or when initial velocities are defined. Technically, "// &
199 : "the part of the random initial velocities that projects on the external "// &
200 : "rotational degrees of freedom is subtracted.", &
201 : usage="angvel_zero LOGICAL", &
202 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
203 28669 : CALL section_add_keyword(section, keyword)
204 28669 : CALL keyword_release(keyword)
205 :
206 : CALL keyword_create(keyword, __LOCATION__, name="ANNEALING", &
207 : description="Specifies the rescaling factor for annealing velocities. "// &
208 : "Automatically enables the annealing procedure. This scheme works only for ensembles "// &
209 : "that do not have thermostats on particles.", &
210 28669 : usage="annealing <REAL>", default_r_val=1.0_dp)
211 28669 : CALL section_add_keyword(section, keyword)
212 28669 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="ANNEALING_CELL", &
215 : description="Specifies the rescaling factor for annealing velocities of the CELL "// &
216 : "Automatically enables the annealing procedure for the CELL. This scheme works only "// &
217 : "for ensambles that do not have thermostat on CELLS velocities.", &
218 28669 : usage="ANNEALING_CELL <REAL>", default_r_val=1.0_dp)
219 28669 : CALL section_add_keyword(section, keyword)
220 28669 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE_ANNEALING", &
223 : description="Specifies the rescaling factor for the external temperature. "// &
224 : "This scheme works only for the Langevin ensemble.", &
225 28669 : usage="TEMPERATURE_ANNEALING <REAL>", default_r_val=1.0_dp)
226 28669 : CALL section_add_keyword(section, keyword)
227 28669 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="DISPLACEMENT_TOL", &
230 : description="This keyword sets a maximum atomic displacement "// &
231 : "in each Cartesian direction. "// &
232 : "The maximum velocity is evaluated and if it is too large to remain "// &
233 : "within the assigned limit, the time step is rescaled accordingly, "// &
234 : "and the first half step of the velocity verlet is repeated.", &
235 : usage="DISPLACEMENT_TOL <REAL>", default_r_val=100.0_dp, &
236 28669 : unit_str='angstrom')
237 28669 : CALL section_add_keyword(section, keyword)
238 28669 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, name="INITIALIZATION_METHOD", &
241 : description="This keyword selects which method to use to initialize MD. "// &
242 : "If velecities are not set explicitly, DEFAULT optioin will assign "// &
243 : "random velocities and then scale according to TEMPERATURE; VIBRATIONAL "// &
244 : "option will then use previously calculated vibrational modes to "// &
245 : "initialise both the atomic positions and velocities so that the "// &
246 : "starting point for MD is as close to canonical ensemble as possible, "// &
247 : "without the need for lengthy equilibration steps. See PRL 96, 115504 "// &
248 : "(2006). The user input atomic positions in this case are expected to "// &
249 : "be already geometry optimised. Further options for VIBRATIONAL mode "// &
250 : "is can be set in INITIAL_VIBRATION subsection. If unspecified, then "// &
251 : "the DEFAULT mode will be used.", &
252 : usage="INITIALIZATION_METHOD DEFAULT", &
253 : default_i_val=md_init_default, &
254 : enum_c_vals=s2a("DEFAULT", "VIBRATIONAL"), &
255 : enum_desc=s2a("Assign random velocities and then scale according to "// &
256 : "TEMPERATURE", &
257 : "Initialise positions and velocities to give canonical ensemble "// &
258 : "with TEMPERATURE, using the method described in PRL 96, 115504 (2006)"), &
259 28669 : enum_i_vals=(/md_init_default, md_init_vib/))
260 28669 : CALL section_add_keyword(section, keyword)
261 28669 : CALL keyword_release(keyword)
262 :
263 28669 : CALL create_langevin_section(subsection)
264 28669 : CALL section_add_subsection(section, subsection)
265 28669 : CALL section_release(subsection)
266 :
267 28669 : CALL create_msst_section(subsection)
268 28669 : CALL section_add_subsection(section, subsection)
269 28669 : CALL section_release(subsection)
270 :
271 28669 : CALL create_barostat_section(subsection)
272 28669 : CALL section_add_subsection(section, subsection)
273 28669 : CALL section_release(subsection)
274 :
275 28669 : CALL create_thermostat_section(subsection)
276 28669 : CALL section_add_subsection(section, subsection)
277 28669 : CALL section_release(subsection)
278 :
279 28669 : CALL create_respa_section(subsection)
280 28669 : CALL section_add_subsection(section, subsection)
281 28669 : CALL section_release(subsection)
282 :
283 28669 : CALL create_shell_section(subsection)
284 28669 : CALL section_add_subsection(section, subsection)
285 28669 : CALL section_release(subsection)
286 :
287 28669 : CALL create_adiabatic_section(subsection)
288 28669 : CALL section_add_subsection(section, subsection)
289 28669 : CALL section_release(subsection)
290 :
291 28669 : CALL create_softening_section(subsection)
292 28669 : CALL section_add_subsection(section, subsection)
293 28669 : CALL section_release(subsection)
294 :
295 28669 : CALL create_reftraj_section(subsection)
296 28669 : CALL section_add_subsection(section, subsection)
297 28669 : CALL section_release(subsection)
298 :
299 28669 : CALL create_avgs_section(subsection)
300 28669 : CALL section_add_subsection(section, subsection)
301 28669 : CALL section_release(subsection)
302 :
303 28669 : CALL create_thermal_region_section(subsection)
304 28669 : CALL section_add_subsection(section, subsection)
305 28669 : CALL section_release(subsection)
306 :
307 28669 : CALL create_md_print_section(subsection)
308 28669 : CALL section_add_subsection(section, subsection)
309 28669 : CALL section_release(subsection)
310 :
311 28669 : CALL create_cascade_section(subsection)
312 28669 : CALL section_add_subsection(section, subsection)
313 28669 : CALL section_release(subsection)
314 :
315 28669 : CALL create_vib_init_section(subsection)
316 28669 : CALL section_add_subsection(section, subsection)
317 28669 : CALL section_release(subsection)
318 :
319 28669 : END SUBROUTINE create_md_section
320 :
321 : ! **************************************************************************************************
322 : !> \brief Defines LANGEVIN section
323 : !> \param section ...
324 : !> \author teo
325 : ! **************************************************************************************************
326 28669 : SUBROUTINE create_langevin_section(section)
327 : TYPE(section_type), POINTER :: section
328 :
329 : TYPE(keyword_type), POINTER :: keyword
330 :
331 28669 : CPASSERT(.NOT. ASSOCIATED(section))
332 : CALL section_create(section, __LOCATION__, name="Langevin", &
333 : description="Controls the set of parameters to run a Langevin MD. "// &
334 : "The integrator used follows that given in the article by Ricci et al. "// &
335 : "The user can define regions in the system where the atoms inside "// &
336 : "undergoes Langevin MD, while those outside the regions undergoes "// &
337 : "NVE Born Oppenheimer MD. To define the regions, the user should "// &
338 : "use THERMAL_REGION subsection of MOTION%MD. ", &
339 : citations=(/Ricci2003, Kuhne2007, Rengaraj2020/), &
340 114676 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
341 28669 : NULLIFY (keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, name="gamma", &
344 : description="Gamma parameter for the Langevin dynamics (LD)", &
345 : usage="gamma 0.001", &
346 28669 : default_r_val=0.0_dp, unit_str='fs^-1')
347 28669 : CALL section_add_keyword(section, keyword)
348 28669 : CALL keyword_release(keyword)
349 :
350 : CALL keyword_create(keyword, __LOCATION__, name="Noisy_Gamma", &
351 : variants=(/"NoisyGamma"/), &
352 : description="Imaginary Langevin Friction term for LD with noisy forces.", &
353 : citations=(/Kuhne2007/), &
354 86007 : usage="Noisy_Gamma 4.0E-5", default_r_val=0.0_dp, unit_str='fs^-1')
355 28669 : CALL section_add_keyword(section, keyword)
356 28669 : CALL keyword_release(keyword)
357 :
358 : CALL keyword_create(keyword, __LOCATION__, name="Shadow_Gamma", &
359 : variants=(/"ShadowGamma"/), &
360 : description="Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.", &
361 : citations=(/Rengaraj2020/), &
362 86007 : usage="Shadow_Gamma 0.001", default_r_val=0.0_dp, unit_str='fs^-1')
363 28669 : CALL section_add_keyword(section, keyword)
364 28669 : CALL keyword_release(keyword)
365 28669 : END SUBROUTINE create_langevin_section
366 :
367 : ! **************************************************************************************************
368 : !> \brief Defines print section for MD
369 : !> \param section ...
370 : !> \author teo
371 : ! **************************************************************************************************
372 28669 : SUBROUTINE create_md_print_section(section)
373 : TYPE(section_type), POINTER :: section
374 :
375 : TYPE(keyword_type), POINTER :: keyword
376 : TYPE(section_type), POINTER :: print_key
377 :
378 28669 : CPASSERT(.NOT. ASSOCIATED(section))
379 : CALL section_create(section, __LOCATION__, name="print", &
380 : description="Controls the printing properties during an MD run", &
381 28669 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
382 28669 : NULLIFY (print_key, keyword)
383 :
384 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_LAST", &
385 : description="Print the output and restart file if walltime is reached or "// &
386 : "if an external EXIT command is given. It still requires the keyword LAST "// &
387 : "to be present for the specific print key (in case the last step should not "// &
388 : "match with the print_key iteration number).", &
389 : usage="FORCE_LAST LOGICAL", &
390 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
391 28669 : CALL section_add_keyword(section, keyword)
392 28669 : CALL keyword_release(keyword)
393 :
394 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
395 : description="Controls the output the ener file", &
396 : print_level=low_print_level, common_iter_levels=1, &
397 28669 : filename="")
398 28669 : CALL section_add_subsection(section, print_key)
399 28669 : CALL section_release(print_key)
400 :
401 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHELL_ENERGY", &
402 : description="Controls the output of the shell-energy file (only if shell-model)", &
403 : print_level=medium_print_level, common_iter_levels=1, &
404 28669 : filename="")
405 28669 : CALL section_add_subsection(section, print_key)
406 28669 : CALL section_release(print_key)
407 :
408 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TEMP_KIND", &
409 : description="Controls the output of the temperature"// &
410 : " computed separately for each kind", &
411 : print_level=high_print_level, common_iter_levels=1, &
412 28669 : filename="")
413 28669 : CALL section_add_subsection(section, print_key)
414 28669 : CALL section_release(print_key)
415 :
416 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TEMP_SHELL_KIND", &
417 : description="Controls the output of the temperature of the"// &
418 : " shell-core motion computed separately for each kind", &
419 : print_level=high_print_level, common_iter_levels=1, &
420 28669 : filename="")
421 28669 : CALL section_add_subsection(section, print_key)
422 28669 : CALL section_release(print_key)
423 :
424 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTER_OF_MASS", &
425 : description="Controls the printing of COM velocity during an MD", &
426 : print_level=medium_print_level, common_iter_levels=1, &
427 28669 : filename="__STD_OUT__")
428 28669 : CALL section_add_subsection(section, print_key)
429 28669 : CALL section_release(print_key)
430 :
431 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COEFFICIENTS", &
432 : description="Controls the printing of coefficients during an MD run.", &
433 : print_level=medium_print_level, common_iter_levels=1, &
434 28669 : filename="")
435 28669 : CALL section_add_subsection(section, print_key)
436 28669 : CALL section_release(print_key)
437 :
438 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
439 : description="Controls the printing basic info during the calculation of the "// &
440 : "translational/rotational degrees of freedom.", print_level=low_print_level, &
441 28669 : add_last=add_last_numeric, filename="__STD_OUT__")
442 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
443 : description="Prints atomic coordinates in the standard orientation. "// &
444 : "Coordinates are not affected during the calculation.", &
445 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
446 28669 : CALL section_add_keyword(print_key, keyword)
447 28669 : CALL keyword_release(keyword)
448 28669 : CALL section_add_subsection(section, print_key)
449 28669 : CALL section_release(print_key)
450 :
451 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
452 : description="Controls the printing of basic and summary information during the"// &
453 : " Molecular Dynamics", &
454 28669 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
455 28669 : CALL section_add_subsection(section, print_key)
456 28669 : CALL section_release(print_key)
457 28669 : END SUBROUTINE create_md_print_section
458 :
459 : ! **************************************************************************************************
460 : !> \brief Defines parameters for RESPA integration scheme
461 : !> \param section will contain the coeff section
462 : !> \author teo
463 : ! **************************************************************************************************
464 28669 : SUBROUTINE create_respa_section(section)
465 : TYPE(section_type), POINTER :: section
466 :
467 : TYPE(keyword_type), POINTER :: keyword
468 :
469 28669 : CPASSERT(.NOT. ASSOCIATED(section))
470 :
471 : CALL section_create(section, __LOCATION__, name="RESPA", &
472 : description="Multiple timestep integration based on RESPA (implemented for NVE only)."// &
473 : " RESPA exploits multiple force_eval."// &
474 : " In this case the order of the force_eval maps"// &
475 : " the order of the respa shells from the slowest to the fastest force evaluation."// &
476 : " If force_evals share the same subsys, it's enough then to specify the"// &
477 : " subsys in the force_eval corresponding at the first index in the multiple_force_eval list."// &
478 : " Can be used to speedup classical and ab initio MD simulations.", &
479 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
480 86007 : citations=(/Tuckerman1992, Guidon2008/))
481 :
482 28669 : NULLIFY (keyword)
483 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
484 : description="The number of reference MD steps between two RESPA corrections.", &
485 28669 : usage="FREQUENCY <INTEGER>", default_i_val=5)
486 28669 : CALL section_add_keyword(section, keyword)
487 28669 : CALL keyword_release(keyword)
488 :
489 28669 : END SUBROUTINE create_respa_section
490 :
491 : ! **************************************************************************************************
492 : !> \brief Defines parameters for REFTRAJ analysis
493 : !> \param section will contain the coeff section
494 : !> \author teo
495 : ! **************************************************************************************************
496 28669 : SUBROUTINE create_reftraj_section(section)
497 : TYPE(section_type), POINTER :: section
498 :
499 : TYPE(keyword_type), POINTER :: keyword
500 : TYPE(section_type), POINTER :: print_key, subsection
501 :
502 28669 : CPASSERT(.NOT. ASSOCIATED(section))
503 :
504 : CALL section_create(section, __LOCATION__, name="REFTRAJ", &
505 : description="Loads an external trajectory file and performs analysis on the"// &
506 : " loaded snapshots.", &
507 28669 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
508 :
509 28669 : NULLIFY (keyword, print_key, subsection)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="TRAJ_FILE_NAME", &
512 : description="Specify the filename where the trajectory is stored. "// &
513 : "If you built your own trajectory file make sure it has the trajectory format. "// &
514 : 'In particular, each structure has to be enumerated using " i = ..."', &
515 : repeats=.FALSE., &
516 28669 : usage="TRAJ_FILE_NAME <CHARACTER>", default_lc_val="reftraj.xyz")
517 28669 : CALL section_add_keyword(section, keyword)
518 28669 : CALL keyword_release(keyword)
519 :
520 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
521 : description="Specify the filename where the cell is stored "// &
522 : "(for trajectories generated within variable cell ensembles).", repeats=.FALSE., &
523 28669 : usage="CELL_FILE_NAME <CHARACTER>", default_lc_val="reftraj.cell")
524 28669 : CALL section_add_keyword(section, keyword)
525 28669 : CALL keyword_release(keyword)
526 :
527 : CALL keyword_create( &
528 : keyword, __LOCATION__, name="VARIABLE_VOLUME", &
529 : description="Enables the possibility to read a CELL file with information on the CELL size during the MD.", &
530 28669 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
531 28669 : CALL section_add_keyword(section, keyword)
532 28669 : CALL keyword_release(keyword)
533 :
534 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_SNAPSHOT", &
535 : description="Index of the snapshot stored in the trajectory file "// &
536 : "from which to start a REFTRAJ run", &
537 28669 : repeats=.FALSE., usage="FIRST_SNAPSHOT <INTEGER>", default_i_val=1)
538 28669 : CALL section_add_keyword(section, keyword)
539 28669 : CALL keyword_release(keyword)
540 :
541 : CALL keyword_create(keyword, __LOCATION__, name="LAST_SNAPSHOT", &
542 : description="Index of the last snapshot stored in the trajectory file "// &
543 : "that is read along a REFTRAJ run. Must be specified as default is 0. "// &
544 : "Must be specified exactly as LAST_SNAPSHOT = FIRST_SNAPSHOT + STRIDE*(number of strides) "// &
545 : "to avoid an error 'Unexpected EOF'. Note that STRIDE*(number of strides) "// &
546 : "is simply the number of steps between the first to last snapshot.", &
547 28669 : repeats=.FALSE., usage="LAST_SNAPSHOT", default_i_val=0)
548 28669 : CALL section_add_keyword(section, keyword)
549 28669 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
552 : description=" Stride in number of snapshot for the reftraj analysis", &
553 28669 : repeats=.FALSE., usage="STRIDE", default_i_val=1)
554 28669 : CALL section_add_keyword(section, keyword)
555 28669 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="EVAL", &
558 : description="Selects the properties to evaluate for each retrieved snapshot during a REFTRAJ run", &
559 : default_i_val=REFTRAJ_EVAL_NONE, &
560 : enum_i_vals=(/REFTRAJ_EVAL_NONE, REFTRAJ_EVAL_ENERGY, REFTRAJ_EVAL_ENERGY_FORCES/), &
561 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCES"), &
562 28669 : enum_desc=s2a("Evaluate nothing", "Evaluate only the energy", "Evaluate energy and forces"))
563 28669 : CALL section_add_keyword(section, keyword)
564 28669 : CALL keyword_release(keyword)
565 :
566 : CALL keyword_create(keyword, __LOCATION__, name="eval_energy_forces", &
567 : description="Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run", &
568 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
569 28669 : deprecation_notice="Please use MOTION / MD / REFTRAJ / EVAL instead.")
570 28669 : CALL section_add_keyword(section, keyword)
571 28669 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, name="eval_forces", &
574 : description="Evaluate the forces for each retrieved snapshot during a REFTRAJ run", &
575 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
576 28669 : deprecation_notice="Please use MOTION / MD / REFTRAJ / EVAL instead.")
577 28669 : CALL section_add_keyword(section, keyword)
578 28669 : CALL keyword_release(keyword)
579 :
580 28669 : CALL create_msd_section(subsection)
581 28669 : CALL section_add_subsection(section, subsection)
582 28669 : CALL section_release(subsection)
583 :
584 : CALL section_create(subsection, __LOCATION__, name="print", &
585 : description="The section that controls the output of a reftraj run", &
586 28669 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
587 :
588 28669 : NULLIFY (print_key)
589 : CALL cp_print_key_section_create(print_key, __LOCATION__, "msd_kind", &
590 : description="Controls the output of msd per kind", &
591 : print_level=low_print_level, common_iter_levels=1, &
592 28669 : filename="")
593 28669 : CALL section_add_subsection(subsection, print_key)
594 28669 : CALL section_release(print_key)
595 :
596 : CALL cp_print_key_section_create(print_key, __LOCATION__, "msd_molecule", &
597 : description="Controls the output of msd per molecule kind", &
598 : print_level=low_print_level, common_iter_levels=1, &
599 28669 : filename="")
600 28669 : CALL section_add_subsection(subsection, print_key)
601 28669 : CALL section_release(print_key)
602 :
603 : CALL cp_print_key_section_create(print_key, __LOCATION__, "displaced_atom", &
604 : description="Controls the output of index and dislacement of "// &
605 : "atoms that moved away from the initial position of more than a "// &
606 : "given distance (see msd%disp_tol)", &
607 : print_level=low_print_level, common_iter_levels=1, &
608 28669 : filename="")
609 28669 : CALL section_add_subsection(subsection, print_key)
610 28669 : CALL section_release(print_key)
611 :
612 28669 : CALL section_add_subsection(section, subsection)
613 28669 : CALL section_release(subsection)
614 :
615 28669 : END SUBROUTINE create_reftraj_section
616 :
617 : ! **************************************************************************************************
618 : !> \brief Defines parameters for MSD calculation along a REFTRAJ analysis
619 : !> \param section will contain the coeff section
620 : !> \author MI
621 : ! **************************************************************************************************
622 28669 : SUBROUTINE create_msd_section(section)
623 : TYPE(section_type), POINTER :: section
624 :
625 : TYPE(keyword_type), POINTER :: keyword
626 : TYPE(section_type), POINTER :: subsection
627 :
628 28669 : CPASSERT(.NOT. ASSOCIATED(section))
629 :
630 : CALL section_create(section, __LOCATION__, name="MSD", &
631 : description="Loads an external trajectory file and performs analysis on the"// &
632 : " loaded snapshots.", &
633 28669 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
634 :
635 28669 : NULLIFY (keyword, subsection)
636 :
637 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
638 : description="controls the activation of core-level spectroscopy simulations", &
639 : usage="&MSD T", &
640 : default_l_val=.FALSE., &
641 28669 : lone_keyword_l_val=.TRUE.)
642 28669 : CALL section_add_keyword(section, keyword)
643 28669 : CALL keyword_release(keyword)
644 :
645 : CALL keyword_create(keyword, __LOCATION__, name="REF0_FILENAME", &
646 : description="Specify the filename where the initial reference configuration is stored.", &
647 28669 : repeats=.FALSE., usage="REF0_FILENAME <CHARACTER>", default_lc_val="")
648 28669 : CALL section_add_keyword(section, keyword)
649 28669 : CALL keyword_release(keyword)
650 :
651 : CALL keyword_create(keyword, __LOCATION__, name="MSD_PER_KIND", &
652 : description="Set up the calculation of the MSD for each atomic kind", &
653 : usage="MSD_PER_KIND <LOGICAL>", repeats=.FALSE., &
654 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
655 28669 : CALL section_add_keyword(section, keyword)
656 28669 : CALL keyword_release(keyword)
657 :
658 : CALL keyword_create(keyword, __LOCATION__, name="MSD_PER_MOLKIND", &
659 : description="Set up the calculation of the MSD for each molecule kind. "// &
660 : "The position of the center of mass of the molecule is considered.", &
661 : usage="MSD_PER_MOLKIND <LOGICAL>", repeats=.FALSE., &
662 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
663 28669 : CALL section_add_keyword(section, keyword)
664 28669 : CALL keyword_release(keyword)
665 :
666 : CALL keyword_create(keyword, __LOCATION__, name="MSD_PER_REGION", &
667 : description="Set up the calculation of the MSD for each defined region.", &
668 : usage="MSD_PER_REGION <LOGICAL>", repeats=.FALSE., &
669 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
670 28669 : CALL section_add_keyword(section, keyword)
671 28669 : CALL keyword_release(keyword)
672 :
673 28669 : CALL create_region_section(subsection, "MSD calculation")
674 28669 : CALL section_add_subsection(section, subsection)
675 28669 : CALL section_release(subsection)
676 :
677 : CALL keyword_create(keyword, __LOCATION__, name="DISPLACED_ATOM", &
678 : description="Identify the atoms that moved from their initial "// &
679 : "position of a distance larger than a given tolerance (see msd%displacement_tol).", &
680 : usage="DISPLACED_ATOM <LOGICAL>", repeats=.FALSE., &
681 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
682 28669 : CALL section_add_keyword(section, keyword)
683 28669 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="displacement_tol", &
686 : description="Lower limit to define displaced atoms", &
687 : usage="DISPLACEMENT_TOL real", &
688 28669 : default_r_val=0._dp, n_var=1, unit_str='bohr')
689 28669 : CALL section_add_keyword(section, keyword)
690 28669 : CALL keyword_release(keyword)
691 :
692 28669 : END SUBROUTINE create_msd_section
693 :
694 : ! **************************************************************************************************
695 : !> \brief ...
696 : !> \param section will contain the coeff section
697 : !> \author teo
698 : ! **************************************************************************************************
699 28669 : SUBROUTINE create_msst_section(section)
700 : TYPE(section_type), POINTER :: section
701 :
702 : TYPE(keyword_type), POINTER :: keyword
703 :
704 28669 : CPASSERT(.NOT. ASSOCIATED(section))
705 :
706 : CALL section_create(section, __LOCATION__, name="msst", &
707 : description="Parameters for Multi-Scale Shock Technique (MSST) "// &
708 : "which simulate the effect of a steady planar shock on a unit cell. "// &
709 : "Reed et. al. Physical Review Letters 90, 235503 (2003).", &
710 28669 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
711 :
712 28669 : NULLIFY (keyword)
713 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", &
714 : description="Initial pressure", &
715 : usage="PRESSURE real", &
716 28669 : default_r_val=0._dp, n_var=1, unit_str='bar')
717 28669 : CALL section_add_keyword(section, keyword)
718 28669 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
721 : description="Initial energy", &
722 : usage="ENERGY real", &
723 28669 : default_r_val=0._dp, n_var=1, unit_str='hartree')
724 28669 : CALL section_add_keyword(section, keyword)
725 28669 : CALL keyword_release(keyword)
726 :
727 : CALL keyword_create(keyword, __LOCATION__, name="VOLUME", &
728 : description="Initial volume", &
729 : usage="VOLUME real", &
730 28669 : default_r_val=0._dp, n_var=1, unit_str='angstrom^3')
731 28669 : CALL section_add_keyword(section, keyword)
732 28669 : CALL keyword_release(keyword)
733 :
734 : CALL keyword_create(keyword, __LOCATION__, name="CMASS", &
735 : description="Effective cell mass", &
736 : usage="CMASS real", &
737 28669 : default_r_val=0._dp, n_var=1, unit_str='au_m')
738 28669 : CALL section_add_keyword(section, keyword)
739 28669 : CALL keyword_release(keyword)
740 :
741 : CALL keyword_create(keyword, __LOCATION__, name="VSHOCK", variants=(/"V_SHOCK"/), &
742 : description="Velocity shock", &
743 : usage="VSHOCK real", &
744 57338 : default_r_val=0._dp, n_var=1, unit_str='m/s')
745 28669 : CALL section_add_keyword(section, keyword)
746 28669 : CALL keyword_release(keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
749 : description="Damping coefficient for cell volume", &
750 : usage="GAMMA real", &
751 : unit_str='fs^-1', &
752 28669 : default_r_val=0.0_dp)
753 28669 : CALL section_add_keyword(section, keyword)
754 28669 : CALL keyword_release(keyword)
755 :
756 28669 : END SUBROUTINE create_msst_section
757 :
758 : ! **************************************************************************************************
759 : !> \brief section will contain some parameters for the shells dynamics
760 : !> \param section ...
761 : ! **************************************************************************************************
762 28669 : SUBROUTINE create_shell_section(section)
763 : TYPE(section_type), POINTER :: section
764 :
765 : TYPE(keyword_type), POINTER :: keyword
766 : TYPE(section_type), POINTER :: thermo_section
767 :
768 28669 : CPASSERT(.NOT. ASSOCIATED(section))
769 :
770 : CALL section_create(section, __LOCATION__, name="shell", &
771 : description="Parameters of shell model in adiabatic dynamics.", &
772 28669 : n_keywords=4, n_subsections=1, repeats=.FALSE.)
773 :
774 28669 : NULLIFY (keyword, thermo_section)
775 :
776 : CALL keyword_create(keyword, __LOCATION__, name="temperature", &
777 : description="Temperature in K used to control "// &
778 : "the internal velocities of the core-shell motion ", &
779 : usage="temperature 5.0", &
780 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
781 28669 : unit_str="K")
782 28669 : CALL section_add_keyword(section, keyword)
783 28669 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="temp_tol", &
786 : description="Maximum accepted temperature deviation"// &
787 : " from the expected value, for the internal core-shell motion."// &
788 : " If 0, no rescaling is performed", &
789 28669 : usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K')
790 28669 : CALL section_add_keyword(section, keyword)
791 28669 : CALL keyword_release(keyword)
792 :
793 : CALL keyword_create(keyword, __LOCATION__, name="nose_particle", &
794 : description="If nvt or npt, the core and shell velocities are controlled "// &
795 : "by the same thermostat used for the particle. This might favour heat exchange "// &
796 : "and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)", &
797 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
798 28669 : CALL section_add_keyword(section, keyword)
799 28669 : CALL keyword_release(keyword)
800 :
801 : CALL keyword_create(keyword, __LOCATION__, name="DISPLACEMENT_SHELL_TOL", &
802 : description="This keyword sets a maximum variation of the shell"// &
803 : " core distance in each Cartesian direction."// &
804 : " The maximum internal core-shell velocity is evaluated and"// &
805 : " if it is too large to remain"// &
806 : " within the assigned limit, the time step is rescaled accordingly,"// &
807 : " and the first half step of the velocity verlet is repeated.", &
808 : usage="DISPLACEMENT_SHELL_TOL <REAL>", default_r_val=100.0_dp, &
809 28669 : unit_str='angstrom')
810 28669 : CALL section_add_keyword(section, keyword)
811 28669 : CALL keyword_release(keyword)
812 :
813 28669 : CALL create_thermostat_section(thermo_section)
814 28669 : CALL section_add_subsection(section, thermo_section)
815 28669 : CALL section_release(thermo_section)
816 :
817 28669 : END SUBROUTINE create_shell_section
818 :
819 : ! **************************************************************************************************
820 : !> \brief section will contain some parameters for the adiabatic dynamics
821 : !> \param section ...
822 : ! **************************************************************************************************
823 28669 : SUBROUTINE create_adiabatic_section(section)
824 : TYPE(section_type), POINTER :: section
825 :
826 : TYPE(keyword_type), POINTER :: keyword
827 : TYPE(section_type), POINTER :: thermo_fast_section, thermo_slow_section
828 :
829 28669 : CPASSERT(.NOT. ASSOCIATED(section))
830 :
831 : CALL section_create(section, __LOCATION__, name="ADIABATIC_DYNAMICS", &
832 : description="Parameters used in canonical adiabatic free energy sampling (CAFES).", &
833 : n_keywords=5, n_subsections=2, repeats=.FALSE., &
834 57338 : citations=(/VandeVondele2002/))
835 :
836 28669 : NULLIFY (keyword, thermo_fast_section, thermo_slow_section)
837 :
838 : CALL keyword_create(keyword, __LOCATION__, name="temp_fast", &
839 : description="Temperature in K used to control "// &
840 : "the fast degrees of freedom ", &
841 : usage="temp_fast 5.0", &
842 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
843 28669 : unit_str="K")
844 28669 : CALL section_add_keyword(section, keyword)
845 28669 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create(keyword, __LOCATION__, name="temp_slow", &
848 : description="Temperature in K used to control "// &
849 : "the slow degrees of freedom ", &
850 : usage="temp_slow 5.0", &
851 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
852 28669 : unit_str="K")
853 28669 : CALL section_add_keyword(section, keyword)
854 28669 : CALL keyword_release(keyword)
855 :
856 : CALL keyword_create(keyword, __LOCATION__, name="temp_tol_fast", &
857 : description="Maximum accepted temperature deviation"// &
858 : " from the expected value, for the fast motion."// &
859 : " If 0, no rescaling is performed", &
860 28669 : usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K')
861 28669 : CALL section_add_keyword(section, keyword)
862 28669 : CALL keyword_release(keyword)
863 :
864 : CALL keyword_create(keyword, __LOCATION__, name="temp_tol_slow", &
865 : description="Maximum accepted temperature deviation"// &
866 : " from the expected value, for the slow motion."// &
867 : " If 0, no rescaling is performed", &
868 28669 : usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K')
869 28669 : CALL section_add_keyword(section, keyword)
870 28669 : CALL keyword_release(keyword)
871 :
872 : CALL keyword_create(keyword, __LOCATION__, name="n_resp_fast", &
873 : description="number of respa steps for fast degrees of freedom", &
874 28669 : repeats=.FALSE., default_i_val=1)
875 28669 : CALL section_add_keyword(section, keyword)
876 28669 : CALL keyword_release(keyword)
877 :
878 28669 : CALL create_thermo_fast_section(thermo_fast_section)
879 28669 : CALL section_add_subsection(section, thermo_fast_section)
880 28669 : CALL section_release(thermo_fast_section)
881 :
882 28669 : CALL create_thermo_slow_section(thermo_slow_section)
883 28669 : CALL section_add_subsection(section, thermo_slow_section)
884 28669 : CALL section_release(thermo_slow_section)
885 :
886 28669 : END SUBROUTINE create_adiabatic_section
887 :
888 : ! **************************************************************************************************
889 : !> \brief section will contain parameters for the velocity softening
890 : !> \param section ...
891 : !> \author Ole Schuett
892 : ! **************************************************************************************************
893 28669 : SUBROUTINE create_softening_section(section)
894 : TYPE(section_type), POINTER :: section
895 :
896 : TYPE(keyword_type), POINTER :: keyword
897 :
898 : CALL section_create(section, __LOCATION__, name="VELOCITY_SOFTENING", &
899 : description="A method to initialize the velocities along low-curvature " &
900 : //"directions in order to favors MD trajectories to cross rapidly over " &
901 : //"small energy barriers into neighboring basins. " &
902 : //"In each iteration the forces are calculated at a point y, which " &
903 : //"is slightly displaced from the current positions x in the direction " &
904 : //"of the original velocities v. The velocities are then updated with " &
905 : //"the force component F_t, which is perpendicular to N. " &
906 : //"N = v / |v|; y = x + delta * N; F_t = F(y) - ⟨ F(y) | N ⟩ * N; " &
907 28669 : //"v' = v + alpha * F_t")
908 :
909 28669 : NULLIFY (keyword)
910 : CALL keyword_create(keyword, __LOCATION__, name="STEPS", &
911 : description="Number of softening iterations performed. " &
912 : //"Typical values are around 40 steps.", &
913 28669 : default_i_val=0)
914 28669 : CALL section_add_keyword(section, keyword)
915 28669 : CALL keyword_release(keyword)
916 :
917 : CALL keyword_create(keyword, __LOCATION__, name="DELTA", &
918 : description="Displacement used to obtain y.", &
919 28669 : default_r_val=0.1_dp)
920 28669 : CALL section_add_keyword(section, keyword)
921 28669 : CALL keyword_release(keyword)
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
924 : description="Mixing factor used for updating velocities.", &
925 28669 : default_r_val=0.15_dp)
926 28669 : CALL section_add_keyword(section, keyword)
927 28669 : CALL keyword_release(keyword)
928 :
929 28669 : END SUBROUTINE create_softening_section
930 :
931 : ! **************************************************************************************************
932 : !> \brief input section used to define regions with different temperature
933 : !> initialization and control
934 : !> \param section ...
935 : !> \par History
936 : !> - Added input for langevin regions in thermal regions section
937 : !> (2014/02/04, LT)
938 : ! **************************************************************************************************
939 28669 : SUBROUTINE create_thermal_region_section(section)
940 : TYPE(section_type), POINTER :: section
941 :
942 : TYPE(keyword_type), POINTER :: keyword
943 : TYPE(section_type), POINTER :: print_key, region_section, subsection
944 :
945 28669 : CPASSERT(.NOT. ASSOCIATED(section))
946 :
947 : CALL section_create(section, __LOCATION__, name="thermal_region", &
948 : description="Define regions where different initialization and control "// &
949 : "of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, "// &
950 : "this section controls if the atoms defined inside and outside the "// &
951 : "thermal regions should undergo Langevin MD or NVE Born-Oppenheimer MD. "// &
952 : "The theory behind Langevin MD using different regions can be found in "// &
953 : "articles by Kantorovitch et al. listed below.", &
954 : citations=(/Kantorovich2008, Kantorovich2008a/), &
955 86007 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
956 :
957 28669 : NULLIFY (region_section)
958 28669 : NULLIFY (keyword, subsection)
959 :
960 : CALL keyword_create(keyword, __LOCATION__, name="force_rescaling", &
961 : description="Control the rescaling ot the velocities in all the regions, "// &
962 : "according to the temperature assigned to each reagion, when "// &
963 : "RESTART_VELOCITY in EXT_RESTART is active.", &
964 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
965 28669 : CALL section_add_keyword(section, keyword)
966 28669 : CALL keyword_release(keyword)
967 :
968 : CALL keyword_create(keyword, __LOCATION__, name="do_langevin_default", &
969 : description="If ENSEMBLE is set to LANGEVIN, controls whether the "// &
970 : "atoms NOT defined in the thermal regions to undergo langevin MD "// &
971 : "or not. If not, then the atoms will undergo NVE Born-Oppenheimer MD.", &
972 : usage="do_langevin_default .FALSE.", &
973 28669 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
974 28669 : CALL section_add_keyword(section, keyword)
975 28669 : CALL keyword_release(keyword)
976 :
977 : CALL section_create(region_section, __LOCATION__, name="DEFINE_REGION", &
978 : description="This section provides the possibility to define arbitrary region ", &
979 28669 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
980 :
981 28669 : NULLIFY (keyword)
982 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
983 : description="Specifies a list of atoms belonging to the region.", &
984 : usage="LIST {integer} {integer} .. {integer}", &
985 28669 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
986 28669 : CALL section_add_keyword(region_section, keyword)
987 28669 : CALL keyword_release(keyword)
988 :
989 : CALL keyword_create(keyword, __LOCATION__, name="temperature", &
990 : description="The temperature in K used to initialize the velocities "// &
991 : "of the atoms in this region ", &
992 : usage="temperature 5.0", &
993 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
994 28669 : unit_str="K")
995 28669 : CALL section_add_keyword(region_section, keyword)
996 28669 : CALL keyword_release(keyword)
997 :
998 : CALL keyword_create(keyword, __LOCATION__, name="temp_tol", &
999 : description="Maximum accepted temperature deviation from the expected "// &
1000 : "value for this region. If temp_tol=0 no rescaling is performed", &
1001 : usage="temp_tol 0.0", &
1002 28669 : default_r_val=0.0_dp, unit_str='K')
1003 28669 : CALL section_add_keyword(region_section, keyword)
1004 28669 : CALL keyword_release(keyword)
1005 :
1006 : CALL keyword_create(keyword, __LOCATION__, name="do_langevin", &
1007 : description="When ENSEMBLE is set to LANGEVIN, Controls whether "// &
1008 : "the atoms in the thermal region should undergo Langevin MD. If "// &
1009 : "not, then they will undergo NVE Born-Oppenheimer MD.", &
1010 : usage="do_langevin .TRUE.", &
1011 28669 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1012 28669 : CALL section_add_keyword(region_section, keyword)
1013 28669 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, name="noisy_gamma_region", &
1016 : description="Special imaginary Langevin Friction term"// &
1017 : " for Langevin Dynamics with noisy forces for the atoms in this region."// &
1018 : " When set, overrides the general value set by NOISY_GAMMA in the MOTION%MD%LANGEVIN section."// &
1019 : " When unset for a defined region, the general NOISY_GAMMA value applies.", &
1020 : citations=(/Kuhne2007/), usage="noisy_gamma_region 4.0E-5", &
1021 : type_of_var=real_t, &
1022 57338 : unit_str="fs^-1")
1023 28669 : CALL section_add_keyword(region_section, keyword)
1024 28669 : CALL keyword_release(keyword)
1025 :
1026 28669 : CALL section_add_subsection(section, region_section)
1027 28669 : CALL section_release(region_section)
1028 :
1029 28669 : NULLIFY (print_key)
1030 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1031 : description="Collects all print_keys for thermal_regions", &
1032 28669 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1033 :
1034 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TEMPERATURE", &
1035 : description="Controls output of temperature per region.", &
1036 : print_level=high_print_level, common_iter_levels=1, &
1037 28669 : filename="")
1038 28669 : CALL section_add_subsection(subsection, print_key)
1039 28669 : CALL section_release(print_key)
1040 :
1041 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LANGEVIN_REGIONS", &
1042 : description="Controls output of information on which atoms "// &
1043 : "underwent Langevin MD and which atoms did not.", &
1044 : print_level=high_print_level, &
1045 28669 : filename="")
1046 28669 : CALL section_add_subsection(subsection, print_key)
1047 28669 : CALL section_release(print_key)
1048 :
1049 28669 : CALL section_add_subsection(section, subsection)
1050 28669 : CALL section_release(subsection)
1051 :
1052 28669 : END SUBROUTINE create_thermal_region_section
1053 :
1054 : ! **************************************************************************************************
1055 : !> \brief Defines the parameters for the setup of a cascade simulation
1056 : !> \param section ...
1057 : !> \date 03.02.2012
1058 : !> \author Matthias Krack (MK)
1059 : !> \version 1.0
1060 : ! **************************************************************************************************
1061 28669 : SUBROUTINE create_cascade_section(section)
1062 :
1063 : TYPE(section_type), POINTER :: section
1064 :
1065 : TYPE(keyword_type), POINTER :: keyword
1066 : TYPE(section_type), POINTER :: subsection
1067 :
1068 28669 : NULLIFY (keyword)
1069 28669 : NULLIFY (subsection)
1070 28669 : CPASSERT(.NOT. ASSOCIATED(section))
1071 :
1072 : CALL section_create(section, __LOCATION__, name="CASCADE", &
1073 : description="Defines the parameters for the setup of a cascade simulation.", &
1074 : n_keywords=1, &
1075 : n_subsections=1, &
1076 28669 : repeats=.FALSE.)
1077 :
1078 : CALL keyword_create(keyword, __LOCATION__, &
1079 : name="_SECTION_PARAMETERS_", &
1080 : description="Controls the activation of the CASCADE section.", &
1081 : usage="&CASCADE on", &
1082 : default_l_val=.FALSE., &
1083 28669 : lone_keyword_l_val=.TRUE.)
1084 28669 : CALL section_add_keyword(section, keyword)
1085 28669 : CALL keyword_release(keyword)
1086 :
1087 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
1088 : description="Total energy transferred to the system during the cascade event.", &
1089 : usage="ENERGY 20.0", &
1090 : default_r_val=0.0_dp, &
1091 28669 : unit_str="keV")
1092 28669 : CALL section_add_keyword(section, keyword)
1093 28669 : CALL keyword_release(keyword)
1094 :
1095 : CALL section_create(subsection, __LOCATION__, name="ATOM_LIST", &
1096 : description="Defines a list of atoms for which the initial velocities are modified", &
1097 : n_keywords=1, &
1098 : n_subsections=0, &
1099 28669 : repeats=.FALSE.)
1100 :
1101 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1102 : description="Defines the list of atoms for which the velocities are modified. "// &
1103 : "Each record consists of the atomic index, the velocity vector, and "// &
1104 : "a weight to define which fraction of the total energy is assigned "// &
1105 : "to the current atom: `Atomic_index v_x v_y v_z Weight`", &
1106 : usage="{{Integer} {Real} {Real} {Real} {Real}}", &
1107 : repeats=.TRUE., &
1108 28669 : type_of_var=lchar_t)
1109 28669 : CALL section_add_keyword(subsection, keyword)
1110 28669 : CALL keyword_release(keyword)
1111 :
1112 28669 : CALL section_add_subsection(section, subsection)
1113 28669 : CALL section_release(subsection)
1114 :
1115 28669 : END SUBROUTINE create_cascade_section
1116 :
1117 : ! **************************************************************************************************
1118 : !> \brief Defines AVERAGES section
1119 : !> \param section ...
1120 : !> \author teo
1121 : ! **************************************************************************************************
1122 28669 : SUBROUTINE create_avgs_section(section)
1123 : TYPE(section_type), POINTER :: section
1124 :
1125 : TYPE(keyword_type), POINTER :: keyword
1126 : TYPE(section_type), POINTER :: print_key, subsection
1127 :
1128 28669 : CPASSERT(.NOT. ASSOCIATED(section))
1129 : CALL section_create(section, __LOCATION__, name="Averages", &
1130 : description="Controls the calculation of the averages during an MD run.", &
1131 28669 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1132 28669 : NULLIFY (keyword, print_key, subsection)
1133 :
1134 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1135 : description="Controls the calculations of the averages.", &
1136 28669 : usage="&AVERAGES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1137 28669 : CALL section_add_keyword(section, keyword)
1138 28669 : CALL keyword_release(keyword)
1139 :
1140 : CALL keyword_create(keyword, __LOCATION__, name="ACQUISITION_START_TIME", &
1141 : description="Setup up the simulation time when the acquisition process to compute"// &
1142 : " averages is started.", &
1143 : usage="ACQUISITION_START_TIME <REAL>", &
1144 28669 : default_r_val=0.0_dp, unit_str='fs')
1145 28669 : CALL section_add_keyword(section, keyword)
1146 28669 : CALL keyword_release(keyword)
1147 :
1148 : CALL keyword_create(keyword, __LOCATION__, name="AVERAGE_COLVAR", &
1149 : description="Switch for computing the averages of COLVARs.", &
1150 : usage="AVERAGE_COLVAR <LOGICAL>", default_l_val=.FALSE., &
1151 28669 : lone_keyword_l_val=.TRUE.)
1152 28669 : CALL section_add_keyword(section, keyword)
1153 28669 : CALL keyword_release(keyword)
1154 :
1155 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT_AVERAGES", &
1156 : description="Controls the output the averaged quantities", &
1157 : print_level=debug_print_level + 1, common_iter_levels=1, &
1158 28669 : filename="")
1159 28669 : CALL section_add_subsection(section, print_key)
1160 28669 : CALL section_release(print_key)
1161 :
1162 28669 : CALL create_avgs_restart_section(subsection)
1163 28669 : CALL section_add_subsection(section, subsection)
1164 28669 : CALL section_release(subsection)
1165 28669 : END SUBROUTINE create_avgs_section
1166 :
1167 : ! **************************************************************************************************
1168 : !> \brief Defines the AVERAGES RESTART section
1169 : !> \param section ...
1170 : !> \author teo
1171 : ! **************************************************************************************************
1172 28669 : SUBROUTINE create_avgs_restart_section(section)
1173 : TYPE(section_type), POINTER :: section
1174 :
1175 : TYPE(keyword_type), POINTER :: keyword
1176 :
1177 28669 : CPASSERT(.NOT. ASSOCIATED(section))
1178 : CALL section_create(section, __LOCATION__, name="RESTART_AVERAGES", &
1179 : description="Stores information for restarting averages.", &
1180 28669 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1181 28669 : NULLIFY (keyword)
1182 :
1183 : CALL keyword_create(keyword, __LOCATION__, name="ITIMES_START", &
1184 : description="TIME STEP starting the evaluation of averages", &
1185 28669 : usage="ITIMES_START <INTEGER>", type_of_var=integer_t, n_var=1)
1186 28669 : CALL section_add_keyword(section, keyword)
1187 28669 : CALL keyword_release(keyword)
1188 :
1189 : CALL keyword_create(keyword, __LOCATION__, name="AVECPU", &
1190 : description="CPU average", usage="AVECPU <REAL>", &
1191 28669 : type_of_var=real_t, n_var=1)
1192 28669 : CALL section_add_keyword(section, keyword)
1193 28669 : CALL keyword_release(keyword)
1194 :
1195 : CALL keyword_create(keyword, __LOCATION__, name="AVEHUGONIOT", &
1196 : description="HUGONIOT average", usage="AVEHUGONIOT <REAL>", &
1197 28669 : type_of_var=real_t, n_var=1)
1198 28669 : CALL section_add_keyword(section, keyword)
1199 28669 : CALL keyword_release(keyword)
1200 :
1201 : CALL keyword_create(keyword, __LOCATION__, name="AVETEMP_BARO", &
1202 : description="BAROSTAT TEMPERATURE average", usage="AVETEMP_BARO <REAL>", &
1203 28669 : type_of_var=real_t, n_var=1)
1204 28669 : CALL section_add_keyword(section, keyword)
1205 28669 : CALL keyword_release(keyword)
1206 :
1207 : CALL keyword_create(keyword, __LOCATION__, name="AVEPOT", &
1208 : description="POTENTIAL ENERGY average", usage="AVEPOT <REAL>", &
1209 28669 : type_of_var=real_t, n_var=1)
1210 28669 : CALL section_add_keyword(section, keyword)
1211 28669 : CALL keyword_release(keyword)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="AVEKIN", &
1214 : description="KINETIC ENERGY average", usage="AVEKIN <REAL>", &
1215 28669 : type_of_var=real_t, n_var=1)
1216 28669 : CALL section_add_keyword(section, keyword)
1217 28669 : CALL keyword_release(keyword)
1218 :
1219 : CALL keyword_create(keyword, __LOCATION__, name="AVETEMP", &
1220 : description="TEMPERATURE average", usage="AVETEMP <REAL>", &
1221 28669 : type_of_var=real_t, n_var=1)
1222 28669 : CALL section_add_keyword(section, keyword)
1223 28669 : CALL keyword_release(keyword)
1224 :
1225 : CALL keyword_create(keyword, __LOCATION__, name="AVEKIN_QM", &
1226 : description="QM KINETIC ENERGY average in QMMM runs", usage="AVEKIN_QM <REAL>", &
1227 28669 : type_of_var=real_t, n_var=1)
1228 28669 : CALL section_add_keyword(section, keyword)
1229 28669 : CALL keyword_release(keyword)
1230 :
1231 : CALL keyword_create(keyword, __LOCATION__, name="AVETEMP_QM", &
1232 : description="QM TEMPERATURE average in QMMM runs", usage="AVETEMP_QM <REAL>", &
1233 28669 : type_of_var=real_t, n_var=1)
1234 28669 : CALL section_add_keyword(section, keyword)
1235 28669 : CALL keyword_release(keyword)
1236 :
1237 : CALL keyword_create(keyword, __LOCATION__, name="AVEVOL", &
1238 : description="VOLUME average", usage="AVEVOL <REAL>", &
1239 28669 : type_of_var=real_t, n_var=1)
1240 28669 : CALL section_add_keyword(section, keyword)
1241 28669 : CALL keyword_release(keyword)
1242 :
1243 : CALL keyword_create(keyword, __LOCATION__, name="AVECELL_A", &
1244 : description="CELL VECTOR A average", usage="AVECELL_A <REAL>", &
1245 28669 : type_of_var=real_t, n_var=1)
1246 28669 : CALL section_add_keyword(section, keyword)
1247 28669 : CALL keyword_release(keyword)
1248 :
1249 : CALL keyword_create(keyword, __LOCATION__, name="AVECELL_B", &
1250 : description="CELL VECTOR B average", usage="AVECELL_B <REAL>", &
1251 28669 : type_of_var=real_t, n_var=1)
1252 28669 : CALL section_add_keyword(section, keyword)
1253 28669 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="AVECELL_C", &
1256 : description="CELL VECTOR C average", usage="AVECELL_C <REAL>", &
1257 28669 : type_of_var=real_t, n_var=1)
1258 28669 : CALL section_add_keyword(section, keyword)
1259 28669 : CALL keyword_release(keyword)
1260 :
1261 : CALL keyword_create(keyword, __LOCATION__, name="AVEALPHA", &
1262 : description="ALPHA cell angle average", usage="AVEALPHA <REAL>", &
1263 28669 : type_of_var=real_t, n_var=1)
1264 28669 : CALL section_add_keyword(section, keyword)
1265 28669 : CALL keyword_release(keyword)
1266 :
1267 : CALL keyword_create(keyword, __LOCATION__, name="AVEBETA", &
1268 : description="BETA cell angle average", usage="AVEBETA <REAL>", &
1269 28669 : type_of_var=real_t, n_var=1)
1270 28669 : CALL section_add_keyword(section, keyword)
1271 28669 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, name="AVEGAMMA", &
1274 : description="GAMMA cell angle average", usage="AVEGAMMA <REAL>", &
1275 28669 : type_of_var=real_t, n_var=1)
1276 28669 : CALL section_add_keyword(section, keyword)
1277 28669 : CALL keyword_release(keyword)
1278 :
1279 : CALL keyword_create(keyword, __LOCATION__, name="AVE_ECONS", &
1280 : description="CONSTANT ENERGY average", usage="AVE_ECONS <REAL>", &
1281 28669 : type_of_var=real_t, n_var=1)
1282 28669 : CALL section_add_keyword(section, keyword)
1283 28669 : CALL keyword_release(keyword)
1284 :
1285 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PRESS", &
1286 : description="PRESSURE average", usage="AVE_PRESS <REAL>", &
1287 28669 : type_of_var=real_t, n_var=1)
1288 28669 : CALL section_add_keyword(section, keyword)
1289 28669 : CALL keyword_release(keyword)
1290 :
1291 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PXX", &
1292 : description="P_{XX} average", usage="AVE_PXX <REAL>", &
1293 28669 : type_of_var=real_t, n_var=1)
1294 28669 : CALL section_add_keyword(section, keyword)
1295 28669 : CALL keyword_release(keyword)
1296 :
1297 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_VIR", &
1298 : description="PV VIRIAL average", usage="AVE_PV_VIR <REAL> .. <REAL>", &
1299 28669 : type_of_var=real_t, n_var=9)
1300 28669 : CALL section_add_keyword(section, keyword)
1301 28669 : CALL keyword_release(keyword)
1302 :
1303 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_TOT", &
1304 : description="PV TOTAL average", usage="AVE_PV_TOT <REAL> .. <REAL>", &
1305 28669 : type_of_var=real_t, n_var=9)
1306 28669 : CALL section_add_keyword(section, keyword)
1307 28669 : CALL keyword_release(keyword)
1308 :
1309 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_KIN", &
1310 : description="PV KINETIC average", usage="AVE_PV_KIN <REAL> .. <REAL>", &
1311 28669 : type_of_var=real_t, n_var=9)
1312 28669 : CALL section_add_keyword(section, keyword)
1313 28669 : CALL keyword_release(keyword)
1314 :
1315 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_CNSTR", &
1316 : description="PV CONSTRAINTS average", usage="AVE_PV_CNSTR <REAL> .. <REAL>", &
1317 28669 : type_of_var=real_t, n_var=9)
1318 28669 : CALL section_add_keyword(section, keyword)
1319 28669 : CALL keyword_release(keyword)
1320 :
1321 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_XC", &
1322 : description="PV XC average", usage="AVE_PV_XC <REAL> .. <REAL>", &
1323 28669 : type_of_var=real_t, n_var=9)
1324 28669 : CALL section_add_keyword(section, keyword)
1325 28669 : CALL keyword_release(keyword)
1326 :
1327 : CALL keyword_create(keyword, __LOCATION__, name="AVE_PV_FOCK_4C", &
1328 : description="PV XC average", usage="AVE_PV_FOCK_4C <REAL> .. <REAL>", &
1329 28669 : type_of_var=real_t, n_var=9)
1330 28669 : CALL section_add_keyword(section, keyword)
1331 28669 : CALL keyword_release(keyword)
1332 :
1333 : CALL keyword_create(keyword, __LOCATION__, name="AVE_COLVARS", &
1334 : description="COLVARS averages", usage="AVE_COLVARS <REAL> .. <REAL>", &
1335 28669 : type_of_var=real_t, n_var=-1)
1336 28669 : CALL section_add_keyword(section, keyword)
1337 28669 : CALL keyword_release(keyword)
1338 :
1339 : CALL keyword_create(keyword, __LOCATION__, name="AVE_MMATRIX", &
1340 : description="METRIC TENSOR averages", usage="AVE_MMATRIX <REAL> .. <REAL>", &
1341 28669 : type_of_var=real_t, n_var=-1)
1342 28669 : CALL section_add_keyword(section, keyword)
1343 28669 : CALL keyword_release(keyword)
1344 28669 : END SUBROUTINE create_avgs_restart_section
1345 :
1346 : ! **************************************************************************************************
1347 : !> \brief Defines the INITIAL_VIBRATION section
1348 : !> \param section ...
1349 : !> \author Lianheng Tong
1350 : ! **************************************************************************************************
1351 28669 : SUBROUTINE create_vib_init_section(section)
1352 : TYPE(section_type), POINTER :: section
1353 :
1354 : TYPE(keyword_type), POINTER :: keyword
1355 :
1356 28669 : CPASSERT(.NOT. ASSOCIATED(section))
1357 : CALL section_create(section, __LOCATION__, name="INITIAL_VIBRATION", &
1358 : description="Controls the set of parameters for MD initialisation "// &
1359 : "based on vibration analysis data. The starting atomic coordinates "// &
1360 : "should be based on the relaxed positions obtained from a previous "// &
1361 : "geometry/cell optimisation calculation, and the vibrational "// &
1362 : "frequencies and displacements data should be obtained from a "// &
1363 : "vibrational analysis calculation done based on the relaxed "// &
1364 : "coordinates. The MD initialisation process expects the user has "// &
1365 : "performed both geometry optimisation and vibrational analysis "// &
1366 : "before hand, and won't perform those calculations automatically ", &
1367 : citations=(/West2006/), &
1368 57338 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1369 28669 : NULLIFY (keyword)
1370 : CALL keyword_create(keyword, __LOCATION__, name="VIB_EIGS_FILE_NAME", &
1371 : description="The file name of vibrational frequency (eigenvalue) "// &
1372 : "and displacement (eigenvector) data calculated from the a "// &
1373 : "vibrational analysis calculation done previously. This file must "// &
1374 : "be the same unformatted binary file as referred to by "// &
1375 : "VIBRATIONAL_ANALYSIS%PRINT%CARTESIAN_EIGS keyword. If this keyword "// &
1376 : "is not explicitly defined by the user, then the default file "// &
1377 : "name of: <project_name>-<CARTESIAN_EIGS_FILENAME>.eig will be used", &
1378 : usage="VIB_EIGS_FILE_NAME <FILENAME>", &
1379 28669 : type_of_var=lchar_t)
1380 28669 : CALL section_add_keyword(section, keyword)
1381 28669 : CALL keyword_release(keyword)
1382 28669 : NULLIFY (keyword)
1383 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
1384 : description="Controls the initial ratio of potential and kinetic "// &
1385 : "contribution to the total energy. The contribution is determined by "// &
1386 : "COS**2(2*pi*PHASE) for potential energy, and SIN**2(2*pi*PHASE) "// &
1387 : "for kinetic energy. If PHASE is negative, then for each vibration "// &
1388 : "mode the phase is determined randomly. Otherwise, PHASE must be "// &
1389 : "between 0.0 and 1.0 and will be the same for all vibration modes. "// &
1390 : "If value > 1.0 it will just be treated as 1.0. "// &
1391 : "For example, setting PHASE = 0.25 would set all modes to "// &
1392 : "begin with entirely kinetic energy --- in other words, the initial "// &
1393 : "atomic positions will remain at their optimised location", &
1394 : default_r_val=-1.0_dp, &
1395 28669 : usage="PHASE <REAL>")
1396 28669 : CALL section_add_keyword(section, keyword)
1397 28669 : CALL keyword_release(keyword)
1398 28669 : END SUBROUTINE create_vib_init_section
1399 :
1400 : END MODULE input_cp2k_md
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