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input_cp2k_field.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 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 usage="INTENSITY 0.001", &
70 default_r_val=0._dp)
71 CALL section_add_keyword(section, keyword)
72 CALL keyword_release(keyword)
73
74 CALL keyword_create(keyword, __location__, name="POLARISATION", &
75 description="Polarisation vector of electric field", &
76 usage="POLARISIATION 0.0 0.0 1.0", &
77 repeats=.false., n_var=3, &
78 type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/))
79 CALL section_add_keyword(section, keyword)
80 CALL keyword_release(keyword)
81
82 CALL keyword_create(keyword, __location__, name="DISPLACEMENT_FIELD", &
83 description="Use the displacement field formulation.", &
84 usage="DISPLACEMENT_FIELD T", &
85 citations=(/stengel2009/), &
86 default_l_val=.false., &
87 lone_keyword_l_val=.true.)
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 CALL keyword_create(keyword, __location__, name="D_FILTER", &
92 description="Filter for displacement field (x,y,z-dirction)", &
93 usage="D_FILTER 1.0 0.0 0.0", &
94 repeats=.false., n_var=3, &
95 type_of_var=real_t, default_r_vals=(/1.0_dp, 1.0_dp, 1.0_dp/))
96 CALL section_add_keyword(section, keyword)
97 CALL keyword_release(keyword)
98
99 END SUBROUTINE create_per_efield_section
100! **************************************************************************************************
101!> \brief creates the section for time dependent nonperiodic fields
102!> \param section ...
103!> \author Florian Schiffmann
104! **************************************************************************************************
105 SUBROUTINE create_efield_section(section)
106 TYPE(section_type), POINTER :: section
107
108 TYPE(keyword_type), POINTER :: keyword
109 TYPE(section_type), POINTER :: subsection
110
111 cpassert(.NOT. ASSOCIATED(section))
112 CALL section_create(section, __location__, name="EFIELD", &
113 description="Parameters for finite, time dependent electric fields. "// &
114 "For time dependent propagation in periodic systems, set "// &
115 "DFT%REAL_TIME_PROPAGATION%VELOCITY_GAUGE to true. "// &
116 "For static fields use EXTERNAL_POTENTIAL.", &
117 n_keywords=6, n_subsections=1, repeats=.true.)
118
119 NULLIFY (keyword, subsection)
120
121 CALL keyword_create(keyword, __location__, name="INTENSITY", &
122 description="Intensity of the electric field. For real-time propagation (RTP) units are "// &
123 "in W*cm-2 which corresponds "// &
124 "to a maximal amplitude in a.u. of sqrt(I/(3.50944*10^16)). "// &
125 "For a constant local field in isolated system calclulations, units are in a.u..", &
126 usage="INTENSITY 0.001", &
127 default_r_val=0._dp)
128 CALL section_add_keyword(section, keyword)
129 CALL keyword_release(keyword)
130
131 CALL keyword_create(keyword, __location__, name="POLARISATION", &
132 description="Polarisation vector of electric field", &
133 usage="POLARISATION 0.0 0.0 1.0", &
134 repeats=.false., n_var=3, &
135 type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/))
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="WAVELENGTH", &
140 description="Wavelength of efield field for real-time propagation (RTP) calculations.", &
141 usage="Wavelength 1.E0", &
142 default_r_val=0._dp, unit_str="nm")
143 CALL section_add_keyword(section, keyword)
144 CALL keyword_release(keyword)
145
146 CALL keyword_create(keyword, __location__, name="PHASE", &
147 description="Phase offset of the cosine given in multiples of pi. "// &
148 "Used in real-time propagation (RTP) calculations.", &
149 usage="Phase 1.E0", &
150 default_r_val=0._dp)
151 CALL section_add_keyword(section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="ENVELOP", &
155 description="Shape of the efield pulse used in real-time propagation (RTP) calculations.", &
156 usage="ENVELOP CONSTANT", &
157 default_i_val=constant_env, &
158 enum_c_vals=s2a("CONSTANT", "GAUSSIAN", "RAMP", "CUSTOM"), &
159 enum_desc=s2a("No envelop function is applied to the strength", &
160 "A Gaussian function is used as envelop ", &
161 "Linear tune in/out of the field", &
162 "A custom field read from a file"), &
163 enum_i_vals=(/constant_env, gaussian_env, ramp_env, custom_env/))
164 CALL section_add_keyword(section, keyword)
165 CALL keyword_release(keyword)
166
167 CALL keyword_create(keyword, __location__, name="VEC_POT_INITIAL", &
168 description="Initial value of the vector "// &
169 "potential (for velocity gauge). This input is "// &
170 "made especially for restarting RTP calculation. "// &
171 "Unit is atomic unit. "// &
172 "Note that if several field sections are defined, only the first one will be used.", &
173 usage="vec_pot_initial 1.0E-2 0.0 0.0", &
174 repeats=.false., &
175 n_var=3, type_of_var=real_t, &
176 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL create_constant_env_section(subsection)
181 CALL section_add_subsection(section, subsection)
182 CALL section_release(subsection)
183
184 CALL create_gaussian_env_section(subsection)
185 CALL section_add_subsection(section, subsection)
186 CALL section_release(subsection)
187
188 CALL create_ramp_env_section(subsection)
189 CALL section_add_subsection(section, subsection)
190 CALL section_release(subsection)
191
192 CALL create_custom_env_section(subsection)
193 CALL section_add_subsection(section, subsection)
194 CALL section_release(subsection)
195
196 END SUBROUTINE create_efield_section
197
198! **************************************************************************************************
199!> \brief ...
200!> \param section ...
201! **************************************************************************************************
202 SUBROUTINE create_constant_env_section(section)
203 TYPE(section_type), POINTER :: section
204
205 TYPE(keyword_type), POINTER :: keyword
206
207 cpassert(.NOT. ASSOCIATED(section))
208 CALL section_create(section, __location__, name="CONSTANT_ENV", &
209 description="parameters for a constant envelop", &
210 n_keywords=6, n_subsections=1, repeats=.true.)
211
212 NULLIFY (keyword)
213
214 CALL keyword_create(keyword, __location__, name="START_STEP", &
215 description="First step the field is applied ", &
216 usage="START_STEP 0", &
217 default_i_val=0)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create(keyword, __location__, name="END_STEP", &
222 description="Last step the field is applied", &
223 usage="END_STEP 2", &
224 default_i_val=-1)
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 END SUBROUTINE create_constant_env_section
229
230! **************************************************************************************************
231!> \brief ...
232!> \param section ...
233! **************************************************************************************************
234 SUBROUTINE create_gaussian_env_section(section)
235 TYPE(section_type), POINTER :: section
236
237 TYPE(keyword_type), POINTER :: keyword
238
239 cpassert(.NOT. ASSOCIATED(section))
240 CALL section_create(section, __location__, name="GAUSSIAN_ENV", &
241 description="parameters for a gaussian envelop", &
242 n_keywords=6, n_subsections=1, repeats=.true.)
243
244 NULLIFY (keyword)
245
246 CALL keyword_create(keyword, __location__, name="T0", &
247 description="Center of the gaussian envelop (maximum of the gaussian)", &
248 usage="T0 2.0E0", &
249 default_r_val=0.0e0_dp, &
250 unit_str="fs")
251 CALL section_add_keyword(section, keyword)
252 CALL keyword_release(keyword)
253
254 CALL keyword_create(keyword, __location__, name="SIGMA", &
255 description="Width of the gaussian ", &
256 usage="SIGMA 2.0E0", &
257 default_r_val=-1.0e0_dp, &
258 unit_str="fs")
259 CALL section_add_keyword(section, keyword)
260 CALL keyword_release(keyword)
261
262 END SUBROUTINE create_gaussian_env_section
263
264! **************************************************************************************************
265!> \brief ...
266!> \param section ...
267! **************************************************************************************************
268 SUBROUTINE create_ramp_env_section(section)
269 TYPE(section_type), POINTER :: section
270
271 TYPE(keyword_type), POINTER :: keyword
272
273 cpassert(.NOT. ASSOCIATED(section))
274 CALL section_create(section, __location__, name="RAMP_ENV", &
275 description="Parameters for an trapeziodal envelop ", &
276 n_keywords=6, n_subsections=1, repeats=.true.)
277
278 NULLIFY (keyword)
279
280 CALL keyword_create(keyword, __location__, name="START_STEP_IN", &
281 description="Step when the electric field starts to be applied ", &
282 usage="START_STEP_IN 0", &
283 default_i_val=0)
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, name="END_STEP_IN", &
288 description="Step when the field reaches the full strength", &
289 usage="END_STEP_IN 2", &
290 default_i_val=-1)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, name="START_STEP_OUT", &
295 description="Step when the field starts to vanish ", &
296 usage="START_STEP 0", &
297 default_i_val=0)
298 CALL section_add_keyword(section, keyword)
299 CALL keyword_release(keyword)
300
301 CALL keyword_create(keyword, __location__, name="END_STEP_OUT", &
302 description="Step when the field disappears", &
303 usage="END_TIME 2", &
304 default_i_val=-1)
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307
308 END SUBROUTINE create_ramp_env_section
309
310! **************************************************************************************************
311!> \brief ...
312!> \param section ...
313! **************************************************************************************************
314 SUBROUTINE create_custom_env_section(section)
315 TYPE(section_type), POINTER :: section
316
317 TYPE(keyword_type), POINTER :: keyword
318
319 cpassert(.NOT. ASSOCIATED(section))
320 CALL section_create(section, __location__, name="CUSTOM_ENV", &
321 description="Parameters for a custom efield", &
322 n_keywords=2, n_subsections=1, repeats=.true.)
323
324 NULLIFY (keyword)
325
326 CALL keyword_create(keyword, __location__, name="EFIELD_FILE_NAME", &
327 description="Specify file that contains the electric field [V/m].", &
328 usage="EFIELD_FILE_NAME filename", &
329 n_var=1, type_of_var=char_t, default_c_val="")
330 CALL section_add_keyword(section, keyword)
331 CALL keyword_release(keyword)
332
333 CALL keyword_create(keyword, __location__, name="TIMESTEP", &
334 description="The time step between the entries in the list with the electric field.", &
335 usage="TIME_STEP 1", &
336 unit_str="fs", &
337 default_r_val=1.0_dp)
338 CALL section_add_keyword(section, keyword)
339 CALL keyword_release(keyword)
340
341 END SUBROUTINE create_custom_env_section
342
343END MODULE input_cp2k_field
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:43
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:43
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:43
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:931
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:931
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:931
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:931
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:106
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:426
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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_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