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simpar_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Methods for storing MD parameters type
10!> \author CJM
11!> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
12!> reorganization of the original routines/modules
13! **************************************************************************************************
14MODULE simpar_methods
15 USE bibliography, ONLY: evans1983,&
16 kuhne2007,&
17 minary2003,&
18 rengaraj2020,&
19 ricci2003,&
20 cite_reference
21 USE cp_log_handling, ONLY: cp_get_default_logger,&
22 cp_logger_type
23 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
24 cp_print_key_generate_filename,&
25 cp_print_key_unit_nr
26 USE cp_units, ONLY: cp_unit_from_cp2k
27 USE input_constants, ONLY: &
28 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
29 nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
30 npt_ia_ensemble, nvt_ensemble, reftraj_ensemble
31 USE input_cp2k_md, ONLY: create_md_section
32 USE input_enumeration_types, ONLY: enum_i2c,&
33 enumeration_type
34 USE input_keyword_types, ONLY: keyword_get,&
35 keyword_type
36 USE input_section_types, ONLY: section_get_keyword,&
37 section_release,&
38 section_type,&
39 section_vals_get,&
40 section_vals_get_subs_vals,&
41 section_vals_type,&
42 section_vals_val_get
43 USE kinds, ONLY: default_path_length,&
44 dp
45 USE simpar_types, ONLY: simpar_type
46#include "../base/base_uses.f90"
47
48 IMPLICIT NONE
49
50 PRIVATE
51 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'simpar_methods'
52 PUBLIC :: read_md_section
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief Reads the MD section and setup the simulation parameters type
58!> \param simpar ...
59!> \param motion_section ...
60!> \param md_section ...
61!> \author Teodoro Laino
62! **************************************************************************************************
63 SUBROUTINE read_md_section(simpar, motion_section, md_section)
64 TYPE(simpar_type), POINTER :: simpar
65 TYPE(section_vals_type), POINTER :: motion_section, md_section
66
67 CHARACTER(LEN=default_path_length) :: filename
68 INTEGER :: iprint, iw
69 REAL(kind=dp) :: tmp_r1, tmp_r2, tmp_r3
70 TYPE(cp_logger_type), POINTER :: logger
71 TYPE(enumeration_type), POINTER :: enum
72 TYPE(keyword_type), POINTER :: keyword
73 TYPE(section_type), POINTER :: section
74 TYPE(section_vals_type), POINTER :: print_key
75
76 NULLIFY (logger, print_key, enum, keyword, section)
77 logger => cp_get_default_logger()
78 iw = cp_print_key_unit_nr(logger, md_section, "PRINT%PROGRAM_RUN_INFO", extension=".log")
79
80 CALL read_md_low(simpar, motion_section, md_section)
81 IF (iw > 0) WRITE (unit=iw, fmt="(A)") ""
82
83 ! Begin setup Langevin dynamics
84 IF (simpar%ensemble == langevin_ensemble) THEN
85 CALL cite_reference(ricci2003)
86 IF (simpar%noisy_gamma > 0.0_dp) CALL cite_reference(kuhne2007)
87 IF (simpar%shadow_gamma > 0.0_dp) CALL cite_reference(rengaraj2020)
88 ! Normalization factor using a normal Gaussian random number distribution
89 simpar%var_w = 2.0_dp*simpar%temp_ext*simpar%dt*(simpar%gamma + simpar%noisy_gamma)
90 IF (iw > 0) THEN
91 WRITE (unit=iw, fmt="(T2,A)") &
92 "LD| Parameters for Langevin dynamics"
93 tmp_r1 = cp_unit_from_cp2k(simpar%gamma, "fs^-1")
94 tmp_r2 = cp_unit_from_cp2k(simpar%noisy_gamma, "fs^-1")
95 tmp_r3 = cp_unit_from_cp2k(simpar%shadow_gamma, "fs^-1")
96 WRITE (unit=iw, fmt="(T2,A,T71,ES10.3)") &
97 "LD| Gamma [1/fs] ", tmp_r1, &
98 "LD| Noisy Gamma [1/fs]", tmp_r2, &
99 "LD| Shadow Gamma [1/fs]", tmp_r3, &
100 "LD| Variance [a.u.]", simpar%var_w, &
101 ""
102 END IF
103 END IF
104
105 ! Create section for output enumeration infos
106 CALL create_md_section(section)
107 keyword => section_get_keyword(section, "ENSEMBLE")
108 CALL keyword_get(keyword, enum=enum)
109
110 ! Write MD setup information to output
111 IF (iw > 0) THEN
112 WRITE (iw, '(T2,A)') &
113 'MD_PAR| Molecular dynamics protocol (MD input parameters)'
114 WRITE (iw, '(T2,A,T61,A20)') &
115 'MD_PAR| Ensemble type', adjustr(trim(enum_i2c(enum, simpar%ensemble)))
116 WRITE (iw, '(T2,A,T61,I20)') &
117 'MD_PAR| Number of time steps', simpar%nsteps
118 IF (simpar%variable_dt) THEN
119 WRITE (iw, '(T2,A)') &
120 'MD_PAR| Variable time step is activated'
121 tmp_r1 = cp_unit_from_cp2k(simpar%dt, "fs")
122 WRITE (iw, '(T2,A,T61,F20.6)') &
123 'MD_PAR| Maximum time step [fs]', tmp_r1
124 tmp_r1 = cp_unit_from_cp2k(simpar%dr_tol, "angstrom")
125 WRITE (iw, '(T2,A,T61,F20.6)') &
126 'MD_PAR| Maximum atomic displacement permitted [A]', tmp_r1
127 ELSE
128 tmp_r1 = cp_unit_from_cp2k(simpar%dt, "fs")
129 WRITE (iw, '(T2,A,T61,F20.6)') &
130 'MD_PAR| Time step [fs]', tmp_r1
131 END IF
132 tmp_r1 = cp_unit_from_cp2k(simpar%temp_ext, "K")
133 WRITE (iw, '(T2,A,T61,F20.6)') &
134 'MD_PAR| Temperature [K]', tmp_r1
135 tmp_r1 = cp_unit_from_cp2k(simpar%temp_tol, "K")
136 WRITE (iw, '(T2,A,T61,F20.6)') &
137 'MD_PAR| Temperature tolerance [K]', tmp_r1
138
139 IF (simpar%annealing) THEN
140 WRITE (iw, '(T2,A,T61,F20.6)') &
141 'MD_PAR| Annealing ion factor', simpar%f_annealing
142 END IF
143 IF ((simpar%ensemble == npe_f_ensemble .OR. &
144 simpar%ensemble == npe_i_ensemble) .AND. &
145 simpar%annealing_cell) THEN
146 WRITE (iw, '(T2,A,T61,F20.6)') &
147 'MD_PAR| Annealing cell factor', simpar%f_annealing_cell
148 END IF
149 IF (simpar%ensemble == npt_i_ensemble .OR. &
150 simpar%ensemble == npt_ia_ensemble .OR. &
151 simpar%ensemble == npt_f_ensemble .OR. &
152 simpar%ensemble == npe_i_ensemble .OR. &
153 simpar%ensemble == npe_f_ensemble) THEN
154 tmp_r1 = cp_unit_from_cp2k(simpar%p_ext, "bar")
155 WRITE (iw, '(T2,A,T61,F20.6)') &
156 'MD_PAR| Pressure [bar]', tmp_r1
157 tmp_r1 = cp_unit_from_cp2k(simpar%tau_cell, "fs")
158 WRITE (iw, '(T2,A,T61,F20.6)') &
159 'MD_PAR| Barostat time constant [fs]', tmp_r1
160 END IF
161 IF (simpar%ensemble == isokin_ensemble) THEN
162 CALL cite_reference(evans1983)
163 CALL cite_reference(minary2003)
164 WRITE (iw, '(T2,A)') &
165 'MD_PAR| Simulation using the isokinetic ensemble'
166 END IF
167 IF (simpar%constraint) THEN
168 WRITE (iw, '(T2,A)') &
169 'MD_PAR| Constraints activated'
170 WRITE (iw, '(T2,A,T61,F20.6)') &
171 'MD_PAR| Tolerance for shake', simpar%shake_tol
172 END IF
173
174 print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%PROGRAM_RUN_INFO")
175 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
176 WRITE (iw, '(T2,A,T63,I10,A)') &
177 'MD_PAR| Print MD information every', iprint, ' step(s)'
178 WRITE (iw, '(T2,A,T22,A,T71,A10)') &
179 'MD_PAR| File type', 'Print frequency [steps]', 'File names'
180
181 print_key => section_vals_get_subs_vals(motion_section, "PRINT%TRAJECTORY")
182 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
183 filename = cp_print_key_generate_filename(logger, print_key, &
184 extension=".xyz", middle_name="pos", my_local=.false.)
185 WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
186 'MD_PAR| Coordinates', iprint, adjustr(trim(filename))
187
188 IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
189 (simpar%ensemble == nph_uniaxial_damped_ensemble) .OR. &
190 (simpar%ensemble == npt_i_ensemble) .OR. &
191 (simpar%ensemble == npt_ia_ensemble) .OR. &
192 (simpar%ensemble == npt_f_ensemble) .OR. &
193 (simpar%ensemble == npe_i_ensemble) .OR. &
194 (simpar%ensemble == npe_f_ensemble)) THEN
195
196 print_key => section_vals_get_subs_vals(motion_section, "PRINT%CELL")
197 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
198 filename = cp_print_key_generate_filename(logger, print_key, &
199 extension=".cell", my_local=.false.)
200 WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
201 'MD_PAR| Cell', iprint, adjustr(trim(filename))
202 END IF
203
204 print_key => section_vals_get_subs_vals(motion_section, "PRINT%VELOCITIES")
205 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
206 filename = cp_print_key_generate_filename(logger, print_key, &
207 extension=".xyz", middle_name="vel", my_local=.false.)
208 WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
209 'MD_PAR| Velocities', iprint, adjustr(trim(filename))
210
211 print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%ENERGY")
212 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
213 filename = cp_print_key_generate_filename(logger, print_key, &
214 extension=".ener", my_local=.false.)
215 WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
216 'MD_PAR| Energies', iprint, adjustr(trim(filename))
217
218 print_key => section_vals_get_subs_vals(motion_section, "PRINT%RESTART")
219 CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
220 filename = cp_print_key_generate_filename(logger, print_key, &
221 extension=".restart", my_local=.false.)
222 WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
223 'MD_PAR| Dump', iprint, adjustr(trim(filename))
224
225 IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
226 (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
227 WRITE (iw, '(T2,A)') 'SHOCK| Uniaxial shock parameters: '
228 tmp_r1 = cp_unit_from_cp2k(simpar%v_shock, "m*s^-1")
229 WRITE (iw, '(T2,A,T61,F20.6)') &
230 'SHOCK| Shock velocity [m/s]', tmp_r1
231 tmp_r1 = cp_unit_from_cp2k(simpar%gamma_nph, "fs^-1")
232 WRITE (iw, '(T2,A,T61,F20.6)') &
233 'SHOCK| Damping coefficient [1/fs]', tmp_r1
234 tmp_r1 = cp_unit_from_cp2k(simpar%p0, "bar")
235 WRITE (iw, '(T2,A,T61,F20.6)') &
236 'SHOCK| Pressure [bar]', tmp_r1
237 WRITE (iw, '(T2,A,T61,F20.6)') &
238 'SHOCK| Barostat mass [a.u.]', simpar%cmass
239 END IF
240 ! Print warning for temp_tol
241 IF (simpar%temp_tol > 0.0_dp) THEN
242 CALL cp_warn(__location__, &
243 "A temperature tolerance (TEMP_TOL) is used during the MD. "// &
244 "Due to the velocity rescaling algorithm jumps may appear in the conserved quantity.")
245 END IF
246 ! Print warning for annealing
247 IF (simpar%annealing) THEN
248 IF ((simpar%ensemble == nvt_ensemble) .OR. &
249 (simpar%ensemble == npt_i_ensemble) .OR. &
250 (simpar%ensemble == npt_ia_ensemble) .OR. &
251 (simpar%ensemble == npt_f_ensemble)) THEN
252 CALL cp_abort(__location__, &
253 "Annealing of the ions has been required "// &
254 "even if the thermostat is active (nvt or npt_i or npt_ia or npt_f) "// &
255 "These two methods to control the temperature act one against the other.")
256 END IF
257 END IF
258 ! Print warning for variable time step
259 IF (simpar%variable_dt) THEN
260 IF ((simpar%ensemble == langevin_ensemble) .OR. &
261 (simpar%ensemble == reftraj_ensemble) .OR. &
262 simpar%do_respa) THEN
263 CALL cp_warn( &
264 __location__, &
265 "The variable timestep has been required, however "// &
266 "this option is not available either with the Langevin ensemble or with the multiple timestep schme. "// &
267 "The run will proceed with constant timestep, as read from input.")
268 END IF
269 END IF
270 END IF
271 CALL section_release(section)
272 CALL cp_print_key_finished_output(iw, logger, md_section, &
273 "PRINT%PROGRAM_RUN_INFO")
274
275 END SUBROUTINE read_md_section
276
277! **************************************************************************************************
278!> \brief Low Level: Parses the MD input section
279!> \param simpar ...
280!> \param motion_section ...
281!> \param md_section ...
282!> \author teo
283! **************************************************************************************************
284 SUBROUTINE read_md_low(simpar, motion_section, md_section)
285 TYPE(simpar_type), POINTER :: simpar
286 TYPE(section_vals_type), POINTER :: motion_section, md_section
287
288 LOGICAL :: explicit
289 TYPE(section_vals_type), POINTER :: tmp_section
290
291 NULLIFY (tmp_section)
292 CALL section_vals_val_get(md_section, "ENSEMBLE", i_val=simpar%ensemble)
293 CALL section_vals_val_get(md_section, "STEPS", i_val=simpar%nsteps)
294 CALL section_vals_val_get(md_section, "MAX_STEPS", i_val=simpar%max_steps)
295 CALL section_vals_val_get(md_section, "TEMPERATURE", r_val=simpar%temp_ext)
296 CALL section_vals_val_get(md_section, "TEMP_TOL", r_val=simpar%temp_tol)
297 CALL section_vals_val_get(md_section, "ANGVEL_ZERO", l_val=simpar%angvel_zero)
298 CALL section_vals_val_get(md_section, "TEMP_KIND", l_val=simpar%temperature_per_kind)
299 CALL section_vals_val_get(md_section, "SCALE_TEMP_KIND", l_val=simpar%scale_temperature_per_kind)
300 CALL section_vals_val_get(md_section, "ANNEALING", r_val=simpar%f_annealing, explicit=simpar%annealing)
301 CALL section_vals_val_get(md_section, "ANNEALING_CELL", r_val=simpar%f_annealing_cell, &
302 explicit=simpar%annealing_cell)
303 CALL section_vals_val_get(md_section, "TEMPERATURE_ANNEALING", r_val=simpar%f_temperature_annealing, &
304 explicit=simpar%temperature_annealing)
305 CALL section_vals_val_get(md_section, "DISPLACEMENT_TOL", r_val=simpar%dr_tol, &
306 explicit=simpar%variable_dt)
307 CALL section_vals_val_get(md_section, "TIMESTEP", r_val=simpar%dt)
308 CALL section_vals_val_get(md_section, "INITIALIZATION_METHOD", &
309 i_val=simpar%initialization_method)
310 ! Initialize dt_fact to 1.0
311 simpar%dt_fact = 1.0_dp
312
313 IF (simpar%ensemble == langevin_ensemble) THEN
314 CALL section_vals_val_get(md_section, "LANGEVIN%GAMMA", r_val=simpar%gamma)
315 CALL section_vals_val_get(md_section, "LANGEVIN%NOISY_GAMMA", r_val=simpar%noisy_gamma)
316 CALL section_vals_val_get(md_section, "LANGEVIN%SHADOW_GAMMA", r_val=simpar%shadow_gamma)
317 END IF
318
319 tmp_section => section_vals_get_subs_vals(motion_section, "CONSTRAINT")
320 CALL section_vals_get(tmp_section, explicit=simpar%constraint)
321 IF (simpar%constraint) THEN
322 CALL section_vals_val_get(tmp_section, "SHAKE_TOLERANCE", r_val=simpar%shake_tol)
323 IF (simpar%shake_tol <= epsilon(0.0_dp)*1000.0_dp) &
324 CALL cp_warn(__location__, &
325 "Shake tolerance lower than 1000*EPSILON, where EPSILON is the machine precision. "// &
326 "This may lead to numerical problems. Setting up shake_tol to 1000*EPSILON!")
327 simpar%shake_tol = max(epsilon(0.0_dp)*1000.0_dp, simpar%shake_tol)
328
329 CALL section_vals_val_get(tmp_section, "ROLL_TOLERANCE", r_val=simpar%roll_tol)
330 IF (simpar%roll_tol <= epsilon(0.0_dp)*1000.0_dp) &
331 CALL cp_warn(__location__, &
332 "Roll tolerance lower than 1000*EPSILON, where EPSILON is the machine precision. "// &
333 "This may lead to numerical problems. Setting up roll_tol to 1000*EPSILON!")
334 simpar%roll_tol = max(epsilon(0.0_dp)*1000.0_dp, simpar%roll_tol)
335 END IF
336
337 IF (simpar%ensemble == nph_uniaxial_ensemble .OR. simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
338 tmp_section => section_vals_get_subs_vals(md_section, "MSST")
339 CALL section_vals_val_get(tmp_section, "PRESSURE", r_val=simpar%p0)
340 CALL section_vals_val_get(tmp_section, "ENERGY", r_val=simpar%e0)
341 CALL section_vals_val_get(tmp_section, "VOLUME", r_val=simpar%v0)
342 CALL section_vals_val_get(tmp_section, "GAMMA", r_val=simpar%gamma_nph)
343 IF (simpar%gamma_nph /= 0.0_dp) simpar%ensemble = nph_uniaxial_damped_ensemble
344 CALL section_vals_val_get(tmp_section, "CMASS", r_val=simpar%cmass)
345 CALL section_vals_val_get(tmp_section, "VSHOCK", r_val=simpar%v_shock)
346 END IF
347
348 SELECT CASE (simpar%ensemble)
349 CASE (nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, &
350 npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, npe_f_ensemble, npe_i_ensemble)
351 tmp_section => section_vals_get_subs_vals(md_section, "BAROSTAT")
352 CALL section_vals_val_get(tmp_section, "PRESSURE", r_val=simpar%p_ext)
353 CALL section_vals_val_get(tmp_section, "TIMECON", r_val=simpar%tau_cell)
354 END SELECT
355
356 ! RESPA
357 tmp_section => section_vals_get_subs_vals(md_section, "RESPA")
358 CALL section_vals_get(tmp_section, explicit=simpar%do_respa)
359 CALL section_vals_val_get(tmp_section, "FREQUENCY", i_val=simpar%n_time_steps)
360 simpar%multi_time_switch = simpar%do_respa
361
362 ! CORE-SHELL MODEL
363 tmp_section => section_vals_get_subs_vals(md_section, "SHELL")
364 CALL section_vals_val_get(tmp_section, "TEMPERATURE", r_val=simpar%temp_sh_ext)
365 CALL section_vals_val_get(tmp_section, "TEMP_TOL", r_val=simpar%temp_sh_tol)
366
367 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_SHELL_TOL", r_val=simpar%dsc_tol, &
368 explicit=explicit)
369 simpar%variable_dt = simpar%variable_dt .OR. explicit
370 ! ADIABATIC DYNAMICS
371 tmp_section => section_vals_get_subs_vals(md_section, "ADIABATIC_DYNAMICS")
372 CALL section_vals_val_get(tmp_section, "TEMP_FAST", r_val=simpar%temp_fast)
373 CALL section_vals_val_get(tmp_section, "TEMP_SLOW", r_val=simpar%temp_slow)
374 CALL section_vals_val_get(tmp_section, "TEMP_TOL_FAST", r_val=simpar%temp_tol_fast)
375 CALL section_vals_val_get(tmp_section, "TEMP_TOL_SLOW", r_val=simpar%temp_tol_slow)
376 CALL section_vals_val_get(tmp_section, "N_RESP_FAST", i_val=simpar%n_resp_fast)
377
378 ! VELOCITY SOFTENING
379 tmp_section => section_vals_get_subs_vals(md_section, "VELOCITY_SOFTENING")
380 CALL section_vals_val_get(tmp_section, "STEPS", i_val=simpar%soften_nsteps)
381 CALL section_vals_val_get(tmp_section, "ALPHA", r_val=simpar%soften_alpha)
382 CALL section_vals_val_get(tmp_section, "DELTA", r_val=simpar%soften_delta)
383 END SUBROUTINE read_md_low
384
385END MODULE simpar_methods
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::rengaraj2020
integer, save, public rengaraj2020
Definition bibliography.F:43
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:43
bibliography::ricci2003
integer, save, public ricci2003
Definition bibliography.F:43
bibliography::minary2003
integer, save, public minary2003
Definition bibliography.F:43
bibliography::evans1983
integer, save, public evans1983
Definition bibliography.F:43
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
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::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:704
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::nph_uniaxial_ensemble
integer, parameter, public nph_uniaxial_ensemble
Definition input_constants.F:95
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:95
input_constants::isokin_ensemble
integer, parameter, public isokin_ensemble
Definition input_constants.F:95
input_constants::nph_uniaxial_damped_ensemble
integer, parameter, public nph_uniaxial_damped_ensemble
Definition input_constants.F:95
input_constants::npe_f_ensemble
integer, parameter, public npe_f_ensemble
Definition input_constants.F:95
input_constants::langevin_ensemble
integer, parameter, public langevin_ensemble
Definition input_constants.F:95
input_constants::npe_i_ensemble
integer, parameter, public npe_i_ensemble
Definition input_constants.F:95
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:95
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:95
input_constants::reftraj_ensemble
integer, parameter, public reftraj_ensemble
Definition input_constants.F:95
input_constants::nvt_ensemble
integer, parameter, public nvt_ensemble
Definition input_constants.F:95
input_cp2k_md
Definition input_cp2k_md.F:14
input_cp2k_md::create_md_section
subroutine, public create_md_section(section)
...
Definition input_cp2k_md.F:69
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition input_keyword_types.F:467
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_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
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_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition input_section_types.F:471
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
simpar_methods
Methods for storing MD parameters type.
Definition simpar_methods.F:14
simpar_methods::read_md_section
subroutine, public read_md_section(simpar, motion_section, md_section)
Reads the MD section and setup the simulation parameters type.
Definition simpar_methods.F:64
simpar_types
Type for storing MD parameters.
Definition simpar_types.F:14
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_enumeration_types::enumeration_type
Definition input_enumeration_types.F:43
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
simpar_types::simpar_type
Simulation parameter type for molecular dynamics.
Definition simpar_types.F:30