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input_cp2k_field.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the field section of the input
10!> \par History
11!> 02.2017 moved out of input_cp2k_dft [JHU]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_field
15 USE bibliography, ONLY: souza2002, &
16 stengel2009, &
17 umari2002
18 USE input_constants, ONLY: constant_env, &
19 custom_env, &
20 gaussian, &
21 gaussian_env, &
22 ramp_env
23 USE input_keyword_types, ONLY: keyword_create, &
24 keyword_release, &
25 keyword_type
26 USE input_section_types, ONLY: section_add_keyword, &
27 section_add_subsection, &
28 section_create, &
29 section_release, &
30 section_type
31 USE input_val_types, ONLY: char_t, &
32 real_t
33 USE kinds, ONLY: dp
34 USE string_utilities, ONLY: s2a
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38 PRIVATE
39
40 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_field'
41
42 PUBLIC :: create_per_efield_section, create_efield_section
43
44CONTAINS
45
46! **************************************************************************************************
47!> \brief creates the section for static periodic fields
48!> \param section ...
49!> \author Florian Schiffmann
50! **************************************************************************************************
51 SUBROUTINE create_per_efield_section(section)
52 TYPE(section_type), POINTER :: section
53
54 TYPE(keyword_type), POINTER :: keyword
55
56 cpassert(.NOT. ASSOCIATED(section))
57 CALL section_create(section, __location__, name="PERIODIC_EFIELD", &
58 description="parameters for finite periodic electric field computed using"// &
59 " the Berry phase approach. IMPORTANT: Can only be used in combination"// &
60 " with OT. Can not be used in combination with RTP or EMD,"// &
61 " e.g. RESTART_RTP has to be .FALSE. when restarting the job.", &
62 citations=[souza2002, umari2002], &
63 n_keywords=6, n_subsections=1, repeats=.true.)
64
65 NULLIFY (keyword)
66
67 CALL keyword_create(keyword, __location__, name="INTENSITY", &
68 description="Intensity of the electric field in a.u, "// &
69 "not allowed together with INTENSITY_LIST", &
70 usage="INTENSITY 0.001", &
71 default_r_val=0._dp)
72 CALL section_add_keyword(section, keyword)
73 CALL keyword_release(keyword)
74
75 CALL keyword_create(keyword, __location__, name="POLARISATION", &
76 description="Polarisation vector of electric field", &
77 usage="POLARISATION 0.0 0.0 1.0", &
78 repeats=.false., n_var=3, &
79 type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
80 CALL section_add_keyword(section, keyword)
81 CALL keyword_release(keyword)
82
83 CALL keyword_create(keyword, __location__, name="DISPLACEMENT_FIELD", &
84 description="Use the displacement field formulation.", &
85 usage="DISPLACEMENT_FIELD T", &
86 citations=[stengel2009], &
87 default_l_val=.false., &
88 lone_keyword_l_val=.true.)
89 CALL section_add_keyword(section, keyword)
90 CALL keyword_release(keyword)
91
92 CALL keyword_create(keyword, __location__, name="D_FILTER", &
93 description="Filter for displacement field (x,y,z-direction)", &
94 usage="D_FILTER 1.0 0.0 0.0", &
95 repeats=.false., n_var=3, &
96 type_of_var=real_t, default_r_vals=[1.0_dp, 1.0_dp, 1.0_dp])
97 CALL section_add_keyword(section, keyword)
98 CALL keyword_release(keyword)
99
100 CALL keyword_create(keyword, __location__, name="INTENSITY_LIST", &
101 description="Intensities of the electric field in a.u. "// &
102 "They are applied sequentially, one per frame. "// &
103 "If the number of frames exceeds the number of values, "// &
104 "the list is cyclically repeated. Attention: not implemented for eeq.", &
105 usage="INTENSITY_LIST {real} {real} .. {real}", &
106 n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp])
107 CALL section_add_keyword(section, keyword)
108 CALL keyword_release(keyword)
109
110 CALL keyword_create(keyword, __location__, name="INTENSITIES_FILE_NAME", &
111 description="File containting a list of intensities, "// &
112 "one per line, in a.u. "// &
113 "They are applied sequentially, one per frame. "// &
114 "If the number of frames exceeds the number of values, "// &
115 "the list is cyclically repeated. Attention: not implemented for eeq.", &
116 usage="INTENSITIES_FILE_NAME filename", &
117 default_lc_val="")
118 CALL section_add_keyword(section, keyword)
119 CALL keyword_release(keyword)
120
121 CALL keyword_create(keyword, __location__, name="START_FRAME", &
122 description="First frame the field is applied. "// &
123 "(0: first frame) "// &
124 "Attention: ignored for eeq", &
125 usage="START_FRAME 0", &
126 default_i_val=0)
127 CALL section_add_keyword(section, keyword)
128 CALL keyword_release(keyword)
129
130 CALL keyword_create(keyword, __location__, name="END_FRAME", &
131 description="Last frame the field is applied. "// &
132 "If an end frame is specified, the number of active frames "// &
133 "must be a multiple of the number of "// &
134 "the given intensity values. (-1: no end) "// &
135 "Attention: ignored for eeq", &
136 usage="END_FRAME -1", &
137 default_i_val=-1)
138 CALL section_add_keyword(section, keyword)
139 CALL keyword_release(keyword)
140
141 END SUBROUTINE create_per_efield_section
142! **************************************************************************************************
143!> \brief creates the section for time dependent nonperiodic fields
144!> \param section ...
145!> \author Florian Schiffmann
146! **************************************************************************************************
147 SUBROUTINE create_efield_section(section)
148 TYPE(section_type), POINTER :: section
149
150 TYPE(keyword_type), POINTER :: keyword
151 TYPE(section_type), POINTER :: subsection
152
153 cpassert(.NOT. ASSOCIATED(section))
154 CALL section_create(section, __location__, name="EFIELD", &
155 description="Parameters for finite, time dependent electric fields. "// &
156 "For time dependent propagation in periodic systems, set "// &
157 "DFT%REAL_TIME_PROPAGATION%VELOCITY_GAUGE to true. "// &
158 "For static fields use EXTERNAL_POTENTIAL.", &
159 n_keywords=6, n_subsections=1, repeats=.true.)
160
161 NULLIFY (keyword, subsection)
162
163 CALL keyword_create(keyword, __location__, name="INTENSITY", &
164 description="Intensity of the electric field. "// &
165 "For real-time propagation (RTP) calculations, the intensity is in "// &
166 "$\mathrm{W/cm^2}$. The corresponding peak electric field amplitude "// &
167 "$E_0$ in atomic units ($E_H/a_B \approx 82.4\,\mathrm{V/nm}$) is "// &
168 "$E_0 = \sqrt{I\,[\mathrm{W/cm^2}]\;/\;(3.5094410 \cdot 10^{16})} "// &
169 "\cdot E_H/a_B$, "// &
170 "derived from the atomic unit of energy flux $I_0 = cE_H^2/(8\pi)$ "// &
171 "and the relation $I = E_0^2$ in atomic units. "// &
172 "For a constant local field in an isolated-system calculation, "// &
173 "units are in a.u. In place of intensity, AMPLITUDE can be provided.", &
174 usage="INTENSITY 0.001", &
175 default_r_val=0._dp)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="AMPLITUDE", &
180 description="Amplitude of the electric field of the light wave. "// &
181 "One can specify either INTENSITY or AMPLITUDE. An error will be "// &
182 "raised if both are specified.", &
183 usage="AMPLITUDE [Vnm-1] 1.06", unit_str="Vm-1", &
184 default_r_val=0._dp)
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="POLARISATION", &
189 description="Polarisation vector of electric field", &
190 usage="POLARISATION 0.0 0.0 1.0", &
191 repeats=.false., n_var=3, &
192 type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
193 CALL section_add_keyword(section, keyword)
194 CALL keyword_release(keyword)
195
196 CALL keyword_create(keyword, __location__, name="WAVELENGTH", &
197 description="Wavelength of efield field for real-time propagation (RTP) calculations.", &
198 usage="Wavelength 1.E0", &
199 default_r_val=0._dp, unit_str="nm")
200 CALL section_add_keyword(section, keyword)
201 CALL keyword_release(keyword)
202
203 CALL keyword_create(keyword, __location__, name="PHASE", &
204 description="Phase offset of the cosine given in multiples of pi. "// &
205 "Used in real-time propagation (RTP) calculations.", &
206 usage="Phase 1.E0", &
207 default_r_val=0._dp)
208 CALL section_add_keyword(section, keyword)
209 CALL keyword_release(keyword)
210
211 CALL keyword_create(keyword, __location__, name="ENVELOP", &
212 description="Shape of the efield pulse used in real-time propagation (RTP) calculations.", &
213 usage="ENVELOP CONSTANT", &
214 default_i_val=constant_env, &
215 enum_c_vals=s2a("CONSTANT", "GAUSSIAN", "RAMP", "CUSTOM"), &
216 enum_desc=s2a("No envelop function is applied to the strength", &
217 "A Gaussian function is used as envelop ", &
218 "Linear tune in/out of the field", &
219 "A custom field read from a file"), &
220 enum_i_vals=[constant_env, gaussian_env, ramp_env, custom_env])
221 CALL section_add_keyword(section, keyword)
222 CALL keyword_release(keyword)
223
224 CALL keyword_create(keyword, __location__, name="VEC_POT_INITIAL", &
225 description="Initial value of the vector "// &
226 "potential (for velocity gauge). This input is "// &
227 "made especially for restarting RTP calculation. "// &
228 "Unit is atomic unit. "// &
229 "Note that if several field sections are defined, only the first one will be used.", &
230 usage="vec_pot_initial 1.0E-2 0.0 0.0", &
231 repeats=.false., &
232 n_var=3, type_of_var=real_t, &
233 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236
237 CALL create_constant_env_section(subsection)
238 CALL section_add_subsection(section, subsection)
239 CALL section_release(subsection)
240
241 CALL create_gaussian_env_section(subsection)
242 CALL section_add_subsection(section, subsection)
243 CALL section_release(subsection)
244
245 CALL create_ramp_env_section(subsection)
246 CALL section_add_subsection(section, subsection)
247 CALL section_release(subsection)
248
249 CALL create_custom_env_section(subsection)
250 CALL section_add_subsection(section, subsection)
251 CALL section_release(subsection)
252
253 END SUBROUTINE create_efield_section
254
255! **************************************************************************************************
256!> \brief ...
257!> \param section ...
258! **************************************************************************************************
259 SUBROUTINE create_constant_env_section(section)
260 TYPE(section_type), POINTER :: section
261
262 TYPE(keyword_type), POINTER :: keyword
263
264 cpassert(.NOT. ASSOCIATED(section))
265 CALL section_create(section, __location__, name="CONSTANT_ENV", &
266 description="parameters for a constant envelop", &
267 n_keywords=6, n_subsections=1, repeats=.true.)
268
269 NULLIFY (keyword)
270
271 CALL keyword_create(keyword, __location__, name="START_STEP", &
272 description="First step the field is applied ", &
273 usage="START_STEP 0", &
274 default_i_val=0)
275 CALL section_add_keyword(section, keyword)
276 CALL keyword_release(keyword)
277
278 CALL keyword_create(keyword, __location__, name="END_STEP", &
279 description="Last step the field is applied", &
280 usage="END_STEP 2", &
281 default_i_val=-1)
282 CALL section_add_keyword(section, keyword)
283 CALL keyword_release(keyword)
284
285 END SUBROUTINE create_constant_env_section
286
287! **************************************************************************************************
288!> \brief ...
289!> \param section ...
290! **************************************************************************************************
291 SUBROUTINE create_gaussian_env_section(section)
292 TYPE(section_type), POINTER :: section
293
294 TYPE(keyword_type), POINTER :: keyword
295
296 cpassert(.NOT. ASSOCIATED(section))
297 CALL section_create(section, __location__, name="GAUSSIAN_ENV", &
298 description="parameters for a gaussian envelop", &
299 n_keywords=6, n_subsections=1, repeats=.true.)
300
301 NULLIFY (keyword)
302
303 CALL keyword_create(keyword, __location__, name="T0", &
304 description="Center of the gaussian envelop (maximum of the gaussian)", &
305 usage="T0 2.0E0", &
306 default_r_val=0.0e0_dp, &
307 unit_str="fs")
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 CALL keyword_create(keyword, __location__, name="SIGMA", &
312 description="Width of the gaussian ", &
313 usage="SIGMA 2.0E0", &
314 default_r_val=-1.0e0_dp, &
315 unit_str="fs")
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 END SUBROUTINE create_gaussian_env_section
320
321! **************************************************************************************************
322!> \brief ...
323!> \param section ...
324! **************************************************************************************************
325 SUBROUTINE create_ramp_env_section(section)
326 TYPE(section_type), POINTER :: section
327
328 TYPE(keyword_type), POINTER :: keyword
329
330 cpassert(.NOT. ASSOCIATED(section))
331 CALL section_create(section, __location__, name="RAMP_ENV", &
332 description="Parameters for an trapeziodal envelop ", &
333 n_keywords=6, n_subsections=1, repeats=.true.)
334
335 NULLIFY (keyword)
336
337 CALL keyword_create(keyword, __location__, name="START_STEP_IN", &
338 description="Step when the electric field starts to be applied ", &
339 usage="START_STEP_IN 0", &
340 default_i_val=0)
341 CALL section_add_keyword(section, keyword)
342 CALL keyword_release(keyword)
343
344 CALL keyword_create(keyword, __location__, name="END_STEP_IN", &
345 description="Step when the field reaches the full strength", &
346 usage="END_STEP_IN 2", &
347 default_i_val=-1)
348 CALL section_add_keyword(section, keyword)
349 CALL keyword_release(keyword)
350
351 CALL keyword_create(keyword, __location__, name="START_STEP_OUT", &
352 description="Step when the field starts to vanish ", &
353 usage="START_STEP_OUT 0", &
354 default_i_val=0)
355 CALL section_add_keyword(section, keyword)
356 CALL keyword_release(keyword)
357
358 CALL keyword_create(keyword, __location__, name="END_STEP_OUT", &
359 description="Step when the field disappears", &
360 usage="END_STEP_OUT 2", &
361 default_i_val=-1)
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 END SUBROUTINE create_ramp_env_section
366
367! **************************************************************************************************
368!> \brief ...
369!> \param section ...
370! **************************************************************************************************
371 SUBROUTINE create_custom_env_section(section)
372 TYPE(section_type), POINTER :: section
373
374 TYPE(keyword_type), POINTER :: keyword
375
376 cpassert(.NOT. ASSOCIATED(section))
377 CALL section_create(section, __location__, name="CUSTOM_ENV", &
378 description="Parameters for a custom efield", &
379 n_keywords=2, n_subsections=1, repeats=.true.)
380
381 NULLIFY (keyword)
382
383 CALL keyword_create(keyword, __location__, name="EFIELD_FILE_NAME", &
384 description="Specify file that contains the electric field [V/m].", &
385 usage="EFIELD_FILE_NAME filename", &
386 n_var=1, type_of_var=char_t, default_c_val="")
387 CALL section_add_keyword(section, keyword)
388 CALL keyword_release(keyword)
389
390 CALL keyword_create(keyword, __location__, name="TIMESTEP", &
391 description="The time step between the entries in the list with the electric field.", &
392 usage="TIMESTEP 1", &
393 unit_str="fs", &
394 default_r_val=1.0_dp)
395 CALL section_add_keyword(section, keyword)
396 CALL keyword_release(keyword)
397
398 END SUBROUTINE create_custom_env_section
399
400END MODULE input_cp2k_field
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:36
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:36
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:968
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:968
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:968
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:968
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_efield_section
subroutine, public create_efield_section(section)
creates the section for time dependent nonperiodic fields
Definition input_cp2k_field.F:148
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
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:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102