Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2023 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 : ! **************************************************************************************************
14 : MODULE 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 :
54 : CONTAINS
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 1729 : 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 1729 : NULLIFY (logger, print_key, enum, keyword, section)
77 1729 : logger => cp_get_default_logger()
78 1729 : iw = cp_print_key_unit_nr(logger, md_section, "PRINT%PROGRAM_RUN_INFO", extension=".log")
79 :
80 1729 : CALL read_md_low(simpar, motion_section, md_section)
81 1729 : IF (iw > 0) WRITE (iw, *)
82 :
83 : ! Begin setup Langevin dynamics
84 1729 : IF (simpar%ensemble == langevin_ensemble) THEN
85 42 : CALL cite_reference(Ricci2003)
86 42 : IF (simpar%noisy_gamma > 0.0_dp) CALL cite_reference(Kuhne2007)
87 42 : IF (simpar%shadow_gamma > 0.0_dp) CALL cite_reference(Rengaraj2020)
88 : ! Normalization factor using a normal Gaussian random number distribution
89 42 : simpar%var_w = 2.0_dp*simpar%temp_ext*simpar%dt*(simpar%gamma + simpar%noisy_gamma)
90 42 : IF (iw > 0) THEN
91 21 : tmp_r1 = cp_unit_from_cp2k(simpar%gamma, "fs^-1")
92 21 : tmp_r2 = cp_unit_from_cp2k(simpar%noisy_gamma, "fs^-1")
93 21 : tmp_r3 = cp_unit_from_cp2k(simpar%shadow_gamma, "fs^-1")
94 : WRITE (UNIT=iw, FMT="(T2,A,T71,ES10.3)") &
95 21 : "LD| Gamma [1/fs] ", tmp_r1, &
96 21 : "LD| Noisy Gamma [1/fs]", tmp_r2, &
97 21 : "LD| Shadow Gamma [1/fs]", tmp_r3, &
98 42 : "LD| Variance [a.u.]", simpar%var_w
99 : END IF
100 : END IF
101 :
102 : ! Create section for output enumeration infos
103 1729 : CALL create_md_section(section)
104 1729 : keyword => section_get_keyword(section, "ENSEMBLE")
105 1729 : CALL keyword_get(keyword, enum=enum)
106 :
107 : ! Write MD setup information to output
108 1729 : IF (iw > 0) THEN
109 : WRITE (iw, '(T2,A)') &
110 795 : 'MD_PAR| Molecular dynamics protocol (MD input parameters)'
111 : WRITE (iw, '(T2,A,T61,A20)') &
112 795 : 'MD_PAR| Ensemble type', ADJUSTR(TRIM(enum_i2c(enum, simpar%ensemble)))
113 : WRITE (iw, '(T2,A,T61,I20)') &
114 795 : 'MD_PAR| Number of time steps', simpar%nsteps
115 795 : IF (simpar%variable_dt) THEN
116 : WRITE (iw, '(T2,A)') &
117 6 : 'MD_PAR| Variable time step is activated'
118 6 : tmp_r1 = cp_unit_from_cp2k(simpar%dt, "fs")
119 : WRITE (iw, '(T2,A,T61,F20.6)') &
120 6 : 'MD_PAR| Maximum time step [fs]', tmp_r1
121 6 : tmp_r1 = cp_unit_from_cp2k(simpar%dr_tol, "angstrom")
122 : WRITE (iw, '(T2,A,T61,F20.6)') &
123 6 : 'MD_PAR| Maximum atomic displacement permitted [A]', tmp_r1
124 : ELSE
125 789 : tmp_r1 = cp_unit_from_cp2k(simpar%dt, "fs")
126 : WRITE (iw, '(T2,A,T61,F20.6)') &
127 789 : 'MD_PAR| Time step [fs]', tmp_r1
128 : END IF
129 795 : tmp_r1 = cp_unit_from_cp2k(simpar%temp_ext, "K")
130 : WRITE (iw, '(T2,A,T61,F20.6)') &
131 795 : 'MD_PAR| Temperature [K]', tmp_r1
132 795 : tmp_r1 = cp_unit_from_cp2k(simpar%temp_tol, "K")
133 : WRITE (iw, '(T2,A,T61,F20.6)') &
134 795 : 'MD_PAR| Temperature tolerance [K]', tmp_r1
135 :
136 795 : IF (simpar%annealing) THEN
137 : WRITE (iw, '(T2,A,T61,F20.6)') &
138 2 : 'MD_PAR| Annealing ion factor', simpar%f_annealing
139 : END IF
140 : IF ((simpar%ensemble == npe_f_ensemble .OR. &
141 795 : simpar%ensemble == npe_i_ensemble) .AND. &
142 : simpar%annealing_cell) THEN
143 : WRITE (iw, '(T2,A,T61,F20.6)') &
144 1 : 'MD_PAR| Annealing cell factor', simpar%f_annealing_cell
145 : END IF
146 : IF (simpar%ensemble == npt_i_ensemble .OR. &
147 : simpar%ensemble == npt_ia_ensemble .OR. &
148 : simpar%ensemble == npt_f_ensemble .OR. &
149 795 : simpar%ensemble == npe_i_ensemble .OR. &
150 : simpar%ensemble == npe_f_ensemble) THEN
151 76 : tmp_r1 = cp_unit_from_cp2k(simpar%p_ext, "bar")
152 : WRITE (iw, '(T2,A,T61,F20.6)') &
153 76 : 'MD_PAR| Pressure [bar]', tmp_r1
154 76 : tmp_r1 = cp_unit_from_cp2k(simpar%tau_cell, "fs")
155 : WRITE (iw, '(T2,A,T61,F20.6)') &
156 76 : 'MD_PAR| Barostat time constant [fs]', tmp_r1
157 : END IF
158 795 : IF (simpar%ensemble == isokin_ensemble) THEN
159 1 : CALL cite_reference(Evans1983)
160 1 : CALL cite_reference(Minary2003)
161 : WRITE (iw, '(T2,A)') &
162 1 : 'MD_PAR| Simulation using the isokinetic ensemble'
163 : END IF
164 795 : IF (simpar%constraint) THEN
165 : WRITE (iw, '(T2,A)') &
166 151 : 'MD_PAR| Constraints activated'
167 : WRITE (iw, '(T2,A,T61,F20.6)') &
168 151 : 'MD_PAR| Tolerance for shake', simpar%shake_tol
169 : END IF
170 :
171 795 : print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%PROGRAM_RUN_INFO")
172 795 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
173 : WRITE (iw, '(T2,A,T63,I10,A)') &
174 795 : 'MD_PAR| Print MD information every', iprint, ' step(s)'
175 : WRITE (iw, '(T2,A,T22,A,T71,A10)') &
176 795 : 'MD_PAR| File type', 'Print frequency [steps]', 'File names'
177 :
178 795 : print_key => section_vals_get_subs_vals(motion_section, "PRINT%TRAJECTORY")
179 795 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
180 : filename = cp_print_key_generate_filename(logger, print_key, &
181 795 : extension=".xyz", middle_name="pos", my_local=.FALSE.)
182 : WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
183 795 : 'MD_PAR| Coordinates', iprint, ADJUSTR(TRIM(filename))
184 :
185 : IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
186 : (simpar%ensemble == nph_uniaxial_damped_ensemble) .OR. &
187 : (simpar%ensemble == npt_i_ensemble) .OR. &
188 : (simpar%ensemble == npt_ia_ensemble) .OR. &
189 : (simpar%ensemble == npt_f_ensemble) .OR. &
190 795 : (simpar%ensemble == npe_i_ensemble) .OR. &
191 : (simpar%ensemble == npe_f_ensemble)) THEN
192 :
193 79 : print_key => section_vals_get_subs_vals(motion_section, "PRINT%CELL")
194 79 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
195 : filename = cp_print_key_generate_filename(logger, print_key, &
196 79 : extension=".cell", my_local=.FALSE.)
197 : WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
198 79 : 'MD_PAR| Cell', iprint, ADJUSTR(TRIM(filename))
199 : END IF
200 :
201 795 : print_key => section_vals_get_subs_vals(motion_section, "PRINT%VELOCITIES")
202 795 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
203 : filename = cp_print_key_generate_filename(logger, print_key, &
204 795 : extension=".xyz", middle_name="vel", my_local=.FALSE.)
205 : WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
206 795 : 'MD_PAR| Velocities', iprint, ADJUSTR(TRIM(filename))
207 :
208 795 : print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%ENERGY")
209 795 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
210 : filename = cp_print_key_generate_filename(logger, print_key, &
211 795 : extension=".ener", my_local=.FALSE.)
212 : WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
213 795 : 'MD_PAR| Energies', iprint, ADJUSTR(TRIM(filename))
214 :
215 795 : print_key => section_vals_get_subs_vals(motion_section, "PRINT%RESTART")
216 795 : CALL section_vals_val_get(print_key, "EACH%MD", i_val=iprint)
217 : filename = cp_print_key_generate_filename(logger, print_key, &
218 795 : extension=".restart", my_local=.FALSE.)
219 : WRITE (iw, '(T2,A,T22,I10,T33,A48)') &
220 795 : 'MD_PAR| Dump', iprint, ADJUSTR(TRIM(filename))
221 :
222 795 : IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
223 : (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
224 3 : WRITE (iw, '(T2,A)') 'SHOCK| Uniaxial shock parameters: '
225 3 : tmp_r1 = cp_unit_from_cp2k(simpar%v_shock, "m*s^-1")
226 : WRITE (iw, '(T2,A,T61,F20.6)') &
227 3 : 'SHOCK| Shock velocity [m/s]', tmp_r1
228 3 : tmp_r1 = cp_unit_from_cp2k(simpar%gamma_nph, "fs^-1")
229 : WRITE (iw, '(T2,A,T61,F20.6)') &
230 3 : 'SHOCK| Damping coefficient [1/fs]', tmp_r1
231 3 : tmp_r1 = cp_unit_from_cp2k(simpar%p0, "bar")
232 : WRITE (iw, '(T2,A,T61,F20.6)') &
233 3 : 'SHOCK| Pressure [bar]', tmp_r1
234 : WRITE (iw, '(T2,A,T61,F20.6)') &
235 3 : 'SHOCK| Barostat mass [a.u.]', simpar%cmass
236 : END IF
237 : ! Print warning for temp_tol
238 795 : IF (simpar%temp_tol > 0.0_dp) THEN
239 : CALL cp_warn(__LOCATION__, &
240 : "A temperature tolerance (TEMP_TOL) is used during the MD. "// &
241 44 : "Due to the velocity rescaling algorithm jumps may appear in the conserved quantity.")
242 : END IF
243 : ! Print warning for annealing
244 795 : IF (simpar%annealing) THEN
245 : IF ((simpar%ensemble == nvt_ensemble) .OR. &
246 : (simpar%ensemble == npt_i_ensemble) .OR. &
247 2 : (simpar%ensemble == npt_ia_ensemble) .OR. &
248 : (simpar%ensemble == npt_f_ensemble)) THEN
249 : CALL cp_abort(__LOCATION__, &
250 : "Annealing of the ions has been required "// &
251 : "even if the thermostat is active (nvt or npt_i or npt_ia or npt_f) "// &
252 0 : "These two methods to control the temperature act one against the other.")
253 : END IF
254 : END IF
255 : ! Print warning for variable time step
256 795 : IF (simpar%variable_dt) THEN
257 : IF ((simpar%ensemble == langevin_ensemble) .OR. &
258 6 : (simpar%ensemble == reftraj_ensemble) .OR. &
259 : simpar%do_respa) THEN
260 : CALL cp_warn( &
261 : __LOCATION__, &
262 : "The variable timestep has been required, however "// &
263 : "this option is not available either with the Langevin ensemble or with the multiple timestep schme. "// &
264 0 : "The run will proceed with constant timestep, as read from input.")
265 : END IF
266 : END IF
267 : END IF
268 1729 : CALL section_release(section)
269 : CALL cp_print_key_finished_output(iw, logger, md_section, &
270 1729 : "PRINT%PROGRAM_RUN_INFO")
271 :
272 1729 : END SUBROUTINE read_md_section
273 :
274 : ! **************************************************************************************************
275 : !> \brief Low Level: Parses the MD input section
276 : !> \param simpar ...
277 : !> \param motion_section ...
278 : !> \param md_section ...
279 : !> \author teo
280 : ! **************************************************************************************************
281 3458 : SUBROUTINE read_md_low(simpar, motion_section, md_section)
282 : TYPE(simpar_type), POINTER :: simpar
283 : TYPE(section_vals_type), POINTER :: motion_section, md_section
284 :
285 : LOGICAL :: explicit
286 : TYPE(section_vals_type), POINTER :: tmp_section
287 :
288 1729 : NULLIFY (tmp_section)
289 1729 : CALL section_vals_val_get(md_section, "ENSEMBLE", i_val=simpar%ensemble)
290 1729 : CALL section_vals_val_get(md_section, "STEPS", i_val=simpar%nsteps)
291 1729 : CALL section_vals_val_get(md_section, "MAX_STEPS", i_val=simpar%max_steps)
292 1729 : CALL section_vals_val_get(md_section, "TEMPERATURE", r_val=simpar%temp_ext)
293 1729 : CALL section_vals_val_get(md_section, "TEMP_TOL", r_val=simpar%temp_tol)
294 1729 : CALL section_vals_val_get(md_section, "ANGVEL_ZERO", l_val=simpar%angvel_zero)
295 1729 : CALL section_vals_val_get(md_section, "TEMP_KIND", l_val=simpar%temperature_per_kind)
296 1729 : CALL section_vals_val_get(md_section, "SCALE_TEMP_KIND", l_val=simpar%scale_temperature_per_kind)
297 1729 : CALL section_vals_val_get(md_section, "ANNEALING", r_val=simpar%f_annealing, explicit=simpar%annealing)
298 : CALL section_vals_val_get(md_section, "ANNEALING_CELL", r_val=simpar%f_annealing_cell, &
299 1729 : explicit=simpar%annealing_cell)
300 : CALL section_vals_val_get(md_section, "TEMPERATURE_ANNEALING", r_val=simpar%f_temperature_annealing, &
301 1729 : explicit=simpar%temperature_annealing)
302 : CALL section_vals_val_get(md_section, "DISPLACEMENT_TOL", r_val=simpar%dr_tol, &
303 1729 : explicit=simpar%variable_dt)
304 1729 : CALL section_vals_val_get(md_section, "TIMESTEP", r_val=simpar%dt)
305 : CALL section_vals_val_get(md_section, "INITIALIZATION_METHOD", &
306 1729 : i_val=simpar%initialization_method)
307 : ! Initialize dt_fact to 1.0
308 1729 : simpar%dt_fact = 1.0_dp
309 :
310 1729 : IF (simpar%ensemble == langevin_ensemble) THEN
311 42 : CALL section_vals_val_get(md_section, "LANGEVIN%GAMMA", r_val=simpar%gamma)
312 42 : CALL section_vals_val_get(md_section, "LANGEVIN%NOISY_GAMMA", r_val=simpar%noisy_gamma)
313 42 : CALL section_vals_val_get(md_section, "LANGEVIN%SHADOW_GAMMA", r_val=simpar%shadow_gamma)
314 : END IF
315 :
316 1729 : tmp_section => section_vals_get_subs_vals(motion_section, "CONSTRAINT")
317 1729 : CALL section_vals_get(tmp_section, explicit=simpar%constraint)
318 1729 : IF (simpar%constraint) THEN
319 302 : CALL section_vals_val_get(tmp_section, "SHAKE_TOLERANCE", r_val=simpar%shake_tol)
320 302 : IF (simpar%shake_tol <= EPSILON(0.0_dp)*1000.0_dp) &
321 : CALL cp_warn(__LOCATION__, &
322 : "Shake tolerance lower than 1000*EPSILON, where EPSILON is the machine precision. "// &
323 0 : "This may lead to numerical problems. Setting up shake_tol to 1000*EPSILON!")
324 302 : simpar%shake_tol = MAX(EPSILON(0.0_dp)*1000.0_dp, simpar%shake_tol)
325 :
326 302 : CALL section_vals_val_get(tmp_section, "ROLL_TOLERANCE", r_val=simpar%roll_tol)
327 302 : IF (simpar%roll_tol <= EPSILON(0.0_dp)*1000.0_dp) &
328 : CALL cp_warn(__LOCATION__, &
329 : "Roll tolerance lower than 1000*EPSILON, where EPSILON is the machine precision. "// &
330 0 : "This may lead to numerical problems. Setting up roll_tol to 1000*EPSILON!")
331 302 : simpar%roll_tol = MAX(EPSILON(0.0_dp)*1000.0_dp, simpar%roll_tol)
332 : END IF
333 :
334 1729 : IF (simpar%ensemble == nph_uniaxial_ensemble .OR. simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
335 6 : tmp_section => section_vals_get_subs_vals(md_section, "MSST")
336 6 : CALL section_vals_val_get(tmp_section, "PRESSURE", r_val=simpar%p0)
337 6 : CALL section_vals_val_get(tmp_section, "ENERGY", r_val=simpar%e0)
338 6 : CALL section_vals_val_get(tmp_section, "VOLUME", r_val=simpar%v0)
339 6 : CALL section_vals_val_get(tmp_section, "GAMMA", r_val=simpar%gamma_nph)
340 6 : IF (simpar%gamma_nph /= 0.0_dp) simpar%ensemble = nph_uniaxial_damped_ensemble
341 6 : CALL section_vals_val_get(tmp_section, "CMASS", r_val=simpar%cmass)
342 6 : CALL section_vals_val_get(tmp_section, "VSHOCK", r_val=simpar%v_shock)
343 : END IF
344 :
345 1889 : SELECT CASE (simpar%ensemble)
346 : CASE (nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, &
347 : npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, npe_f_ensemble, npe_i_ensemble)
348 160 : tmp_section => section_vals_get_subs_vals(md_section, "BAROSTAT")
349 160 : CALL section_vals_val_get(tmp_section, "PRESSURE", r_val=simpar%p_ext)
350 1889 : CALL section_vals_val_get(tmp_section, "TIMECON", r_val=simpar%tau_cell)
351 : END SELECT
352 :
353 : ! RESPA
354 1729 : tmp_section => section_vals_get_subs_vals(md_section, "RESPA")
355 1729 : CALL section_vals_get(tmp_section, explicit=simpar%do_respa)
356 1729 : CALL section_vals_val_get(tmp_section, "FREQUENCY", i_val=simpar%n_time_steps)
357 1729 : simpar%multi_time_switch = simpar%do_respa
358 :
359 : ! CORE-SHELL MODEL
360 1729 : tmp_section => section_vals_get_subs_vals(md_section, "SHELL")
361 1729 : CALL section_vals_val_get(tmp_section, "TEMPERATURE", r_val=simpar%temp_sh_ext)
362 1729 : CALL section_vals_val_get(tmp_section, "TEMP_TOL", r_val=simpar%temp_sh_tol)
363 :
364 : CALL section_vals_val_get(tmp_section, "DISPLACEMENT_SHELL_TOL", r_val=simpar%dsc_tol, &
365 1729 : explicit=explicit)
366 1729 : simpar%variable_dt = simpar%variable_dt .OR. explicit
367 : ! ADIABATIC DYNAMICS
368 1729 : tmp_section => section_vals_get_subs_vals(md_section, "ADIABATIC_DYNAMICS")
369 1729 : CALL section_vals_val_get(tmp_section, "TEMP_FAST", r_val=simpar%temp_fast)
370 1729 : CALL section_vals_val_get(tmp_section, "TEMP_SLOW", r_val=simpar%temp_slow)
371 1729 : CALL section_vals_val_get(tmp_section, "TEMP_TOL_FAST", r_val=simpar%temp_tol_fast)
372 1729 : CALL section_vals_val_get(tmp_section, "TEMP_TOL_SLOW", r_val=simpar%temp_tol_slow)
373 1729 : CALL section_vals_val_get(tmp_section, "N_RESP_FAST", i_val=simpar%n_resp_fast)
374 :
375 : ! VELOCITY SOFTENING
376 1729 : tmp_section => section_vals_get_subs_vals(md_section, "VELOCITY_SOFTENING")
377 1729 : CALL section_vals_val_get(tmp_section, "STEPS", i_val=simpar%soften_nsteps)
378 1729 : CALL section_vals_val_get(tmp_section, "ALPHA", r_val=simpar%soften_alpha)
379 1729 : CALL section_vals_val_get(tmp_section, "DELTA", r_val=simpar%soften_delta)
380 1729 : END SUBROUTINE read_md_low
381 :
382 : END MODULE simpar_methods
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