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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 2000-2025 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. For real-time propagation (RTP) units are "// &
165 "in W*cm-2 which corresponds "// &
166 "to a maximal amplitude in a.u. of sqrt(I/(3.50944*10^16)). "// &
167 "For a constant local field in isolated system calclulations, units are in a.u..", &
168 usage="INTENSITY 0.001", &
169 default_r_val=0._dp)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172
173 CALL keyword_create(keyword, __location__, name="POLARISATION", &
174 description="Polarisation vector of electric field", &
175 usage="POLARISATION 0.0 0.0 1.0", &
176 repeats=.false., n_var=3, &
177 type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/))
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 CALL keyword_create(keyword, __location__, name="WAVELENGTH", &
182 description="Wavelength of efield field for real-time propagation (RTP) calculations.", &
183 usage="Wavelength 1.E0", &
184 default_r_val=0._dp, unit_str="nm")
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="PHASE", &
189 description="Phase offset of the cosine given in multiples of pi. "// &
190 "Used in real-time propagation (RTP) calculations.", &
191 usage="Phase 1.E0", &
192 default_r_val=0._dp)
193 CALL section_add_keyword(section, keyword)
194 CALL keyword_release(keyword)
195
196 CALL keyword_create(keyword, __location__, name="ENVELOP", &
197 description="Shape of the efield pulse used in real-time propagation (RTP) calculations.", &
198 usage="ENVELOP CONSTANT", &
199 default_i_val=constant_env, &
200 enum_c_vals=s2a("CONSTANT", "GAUSSIAN", "RAMP", "CUSTOM"), &
201 enum_desc=s2a("No envelop function is applied to the strength", &
202 "A Gaussian function is used as envelop ", &
203 "Linear tune in/out of the field", &
204 "A custom field read from a file"), &
205 enum_i_vals=(/constant_env, gaussian_env, ramp_env, custom_env/))
206 CALL section_add_keyword(section, keyword)
207 CALL keyword_release(keyword)
208
209 CALL keyword_create(keyword, __location__, name="VEC_POT_INITIAL", &
210 description="Initial value of the vector "// &
211 "potential (for velocity gauge). This input is "// &
212 "made especially for restarting RTP calculation. "// &
213 "Unit is atomic unit. "// &
214 "Note that if several field sections are defined, only the first one will be used.", &
215 usage="vec_pot_initial 1.0E-2 0.0 0.0", &
216 repeats=.false., &
217 n_var=3, type_of_var=real_t, &
218 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
219 CALL section_add_keyword(section, keyword)
220 CALL keyword_release(keyword)
221
222 CALL create_constant_env_section(subsection)
223 CALL section_add_subsection(section, subsection)
224 CALL section_release(subsection)
225
226 CALL create_gaussian_env_section(subsection)
227 CALL section_add_subsection(section, subsection)
228 CALL section_release(subsection)
229
230 CALL create_ramp_env_section(subsection)
231 CALL section_add_subsection(section, subsection)
232 CALL section_release(subsection)
233
234 CALL create_custom_env_section(subsection)
235 CALL section_add_subsection(section, subsection)
236 CALL section_release(subsection)
237
238 END SUBROUTINE create_efield_section
239
240! **************************************************************************************************
241!> \brief ...
242!> \param section ...
243! **************************************************************************************************
244 SUBROUTINE create_constant_env_section(section)
245 TYPE(section_type), POINTER :: section
246
247 TYPE(keyword_type), POINTER :: keyword
248
249 cpassert(.NOT. ASSOCIATED(section))
250 CALL section_create(section, __location__, name="CONSTANT_ENV", &
251 description="parameters for a constant envelop", &
252 n_keywords=6, n_subsections=1, repeats=.true.)
253
254 NULLIFY (keyword)
255
256 CALL keyword_create(keyword, __location__, name="START_STEP", &
257 description="First step the field is applied ", &
258 usage="START_STEP 0", &
259 default_i_val=0)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="END_STEP", &
264 description="Last step the field is applied", &
265 usage="END_STEP 2", &
266 default_i_val=-1)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 END SUBROUTINE create_constant_env_section
271
272! **************************************************************************************************
273!> \brief ...
274!> \param section ...
275! **************************************************************************************************
276 SUBROUTINE create_gaussian_env_section(section)
277 TYPE(section_type), POINTER :: section
278
279 TYPE(keyword_type), POINTER :: keyword
280
281 cpassert(.NOT. ASSOCIATED(section))
282 CALL section_create(section, __location__, name="GAUSSIAN_ENV", &
283 description="parameters for a gaussian envelop", &
284 n_keywords=6, n_subsections=1, repeats=.true.)
285
286 NULLIFY (keyword)
287
288 CALL keyword_create(keyword, __location__, name="T0", &
289 description="Center of the gaussian envelop (maximum of the gaussian)", &
290 usage="T0 2.0E0", &
291 default_r_val=0.0e0_dp, &
292 unit_str="fs")
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="SIGMA", &
297 description="Width of the gaussian ", &
298 usage="SIGMA 2.0E0", &
299 default_r_val=-1.0e0_dp, &
300 unit_str="fs")
301 CALL section_add_keyword(section, keyword)
302 CALL keyword_release(keyword)
303
304 END SUBROUTINE create_gaussian_env_section
305
306! **************************************************************************************************
307!> \brief ...
308!> \param section ...
309! **************************************************************************************************
310 SUBROUTINE create_ramp_env_section(section)
311 TYPE(section_type), POINTER :: section
312
313 TYPE(keyword_type), POINTER :: keyword
314
315 cpassert(.NOT. ASSOCIATED(section))
316 CALL section_create(section, __location__, name="RAMP_ENV", &
317 description="Parameters for an trapeziodal envelop ", &
318 n_keywords=6, n_subsections=1, repeats=.true.)
319
320 NULLIFY (keyword)
321
322 CALL keyword_create(keyword, __location__, name="START_STEP_IN", &
323 description="Step when the electric field starts to be applied ", &
324 usage="START_STEP_IN 0", &
325 default_i_val=0)
326 CALL section_add_keyword(section, keyword)
327 CALL keyword_release(keyword)
328
329 CALL keyword_create(keyword, __location__, name="END_STEP_IN", &
330 description="Step when the field reaches the full strength", &
331 usage="END_STEP_IN 2", &
332 default_i_val=-1)
333 CALL section_add_keyword(section, keyword)
334 CALL keyword_release(keyword)
335
336 CALL keyword_create(keyword, __location__, name="START_STEP_OUT", &
337 description="Step when the field starts to vanish ", &
338 usage="START_STEP_OUT 0", &
339 default_i_val=0)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 CALL keyword_create(keyword, __location__, name="END_STEP_OUT", &
344 description="Step when the field disappears", &
345 usage="END_STEP_OUT 2", &
346 default_i_val=-1)
347 CALL section_add_keyword(section, keyword)
348 CALL keyword_release(keyword)
349
350 END SUBROUTINE create_ramp_env_section
351
352! **************************************************************************************************
353!> \brief ...
354!> \param section ...
355! **************************************************************************************************
356 SUBROUTINE create_custom_env_section(section)
357 TYPE(section_type), POINTER :: section
358
359 TYPE(keyword_type), POINTER :: keyword
360
361 cpassert(.NOT. ASSOCIATED(section))
362 CALL section_create(section, __location__, name="CUSTOM_ENV", &
363 description="Parameters for a custom efield", &
364 n_keywords=2, n_subsections=1, repeats=.true.)
365
366 NULLIFY (keyword)
367
368 CALL keyword_create(keyword, __location__, name="EFIELD_FILE_NAME", &
369 description="Specify file that contains the electric field [V/m].", &
370 usage="EFIELD_FILE_NAME filename", &
371 n_var=1, type_of_var=char_t, default_c_val="")
372 CALL section_add_keyword(section, keyword)
373 CALL keyword_release(keyword)
374
375 CALL keyword_create(keyword, __location__, name="TIMESTEP", &
376 description="The time step between the entries in the list with the electric field.", &
377 usage="TIMESTEP 1", &
378 unit_str="fs", &
379 default_r_val=1.0_dp)
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 END SUBROUTINE create_custom_env_section
384
385END 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:938
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:938
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:938
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:938
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:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, 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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102