Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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 :
44 : CONTAINS
45 :
46 : ! **************************************************************************************************
47 : !> \brief creates the section for static periodic fields
48 : !> \param section ...
49 : !> \author Florian Schiffmann
50 : ! **************************************************************************************************
51 20696 : SUBROUTINE create_per_efield_section(section)
52 : TYPE(section_type), POINTER :: section
53 :
54 : TYPE(keyword_type), POINTER :: keyword
55 :
56 20696 : 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 62088 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
64 :
65 20696 : 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 20696 : default_r_val=0._dp)
72 20696 : CALL section_add_keyword(section, keyword)
73 20696 : 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 20696 : type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
80 20696 : CALL section_add_keyword(section, keyword)
81 20696 : 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 41392 : lone_keyword_l_val=.TRUE.)
89 20696 : CALL section_add_keyword(section, keyword)
90 20696 : 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 20696 : type_of_var=real_t, default_r_vals=[1.0_dp, 1.0_dp, 1.0_dp])
97 20696 : CALL section_add_keyword(section, keyword)
98 20696 : 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 20696 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp])
107 20696 : CALL section_add_keyword(section, keyword)
108 20696 : 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 20696 : default_lc_val="")
118 20696 : CALL section_add_keyword(section, keyword)
119 20696 : 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 20696 : default_i_val=0)
127 20696 : CALL section_add_keyword(section, keyword)
128 20696 : 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 20696 : default_i_val=-1)
138 20696 : CALL section_add_keyword(section, keyword)
139 20696 : CALL keyword_release(keyword)
140 :
141 20696 : 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 10356 : 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 10356 : 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 10356 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
160 :
161 10356 : 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 10356 : default_r_val=0._dp)
176 10356 : CALL section_add_keyword(section, keyword)
177 10356 : 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 10356 : default_r_val=0._dp)
185 10356 : CALL section_add_keyword(section, keyword)
186 10356 : 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 10356 : type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
193 10356 : CALL section_add_keyword(section, keyword)
194 10356 : 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 10356 : default_r_val=0._dp, unit_str="nm")
200 10356 : CALL section_add_keyword(section, keyword)
201 10356 : 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 10356 : default_r_val=0._dp)
208 10356 : CALL section_add_keyword(section, keyword)
209 10356 : 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 10356 : enum_i_vals=[constant_env, gaussian_env, ramp_env, custom_env])
221 10356 : CALL section_add_keyword(section, keyword)
222 10356 : 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 10356 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
234 10356 : CALL section_add_keyword(section, keyword)
235 10356 : CALL keyword_release(keyword)
236 :
237 10356 : CALL create_constant_env_section(subsection)
238 10356 : CALL section_add_subsection(section, subsection)
239 10356 : CALL section_release(subsection)
240 :
241 10356 : CALL create_gaussian_env_section(subsection)
242 10356 : CALL section_add_subsection(section, subsection)
243 10356 : CALL section_release(subsection)
244 :
245 10356 : CALL create_ramp_env_section(subsection)
246 10356 : CALL section_add_subsection(section, subsection)
247 10356 : CALL section_release(subsection)
248 :
249 10356 : CALL create_custom_env_section(subsection)
250 10356 : CALL section_add_subsection(section, subsection)
251 10356 : CALL section_release(subsection)
252 :
253 10356 : END SUBROUTINE create_efield_section
254 :
255 : ! **************************************************************************************************
256 : !> \brief ...
257 : !> \param section ...
258 : ! **************************************************************************************************
259 10356 : SUBROUTINE create_constant_env_section(section)
260 : TYPE(section_type), POINTER :: section
261 :
262 : TYPE(keyword_type), POINTER :: keyword
263 :
264 10356 : CPASSERT(.NOT. ASSOCIATED(section))
265 : CALL section_create(section, __LOCATION__, name="CONSTANT_ENV", &
266 : description="parameters for a constant envelop", &
267 10356 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
268 :
269 10356 : 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 10356 : default_i_val=0)
275 10356 : CALL section_add_keyword(section, keyword)
276 10356 : 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 10356 : default_i_val=-1)
282 10356 : CALL section_add_keyword(section, keyword)
283 10356 : CALL keyword_release(keyword)
284 :
285 10356 : END SUBROUTINE create_constant_env_section
286 :
287 : ! **************************************************************************************************
288 : !> \brief ...
289 : !> \param section ...
290 : ! **************************************************************************************************
291 10356 : SUBROUTINE create_gaussian_env_section(section)
292 : TYPE(section_type), POINTER :: section
293 :
294 : TYPE(keyword_type), POINTER :: keyword
295 :
296 10356 : CPASSERT(.NOT. ASSOCIATED(section))
297 : CALL section_create(section, __LOCATION__, name="GAUSSIAN_ENV", &
298 : description="parameters for a gaussian envelop", &
299 10356 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
300 :
301 10356 : 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 10356 : unit_str="fs")
308 10356 : CALL section_add_keyword(section, keyword)
309 10356 : 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 10356 : unit_str="fs")
316 10356 : CALL section_add_keyword(section, keyword)
317 10356 : CALL keyword_release(keyword)
318 :
319 10356 : END SUBROUTINE create_gaussian_env_section
320 :
321 : ! **************************************************************************************************
322 : !> \brief ...
323 : !> \param section ...
324 : ! **************************************************************************************************
325 10356 : SUBROUTINE create_ramp_env_section(section)
326 : TYPE(section_type), POINTER :: section
327 :
328 : TYPE(keyword_type), POINTER :: keyword
329 :
330 10356 : CPASSERT(.NOT. ASSOCIATED(section))
331 : CALL section_create(section, __LOCATION__, name="RAMP_ENV", &
332 : description="Parameters for an trapeziodal envelop ", &
333 10356 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
334 :
335 10356 : 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 10356 : default_i_val=0)
341 10356 : CALL section_add_keyword(section, keyword)
342 10356 : 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 10356 : default_i_val=-1)
348 10356 : CALL section_add_keyword(section, keyword)
349 10356 : 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 10356 : default_i_val=0)
355 10356 : CALL section_add_keyword(section, keyword)
356 10356 : 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 10356 : default_i_val=-1)
362 10356 : CALL section_add_keyword(section, keyword)
363 10356 : CALL keyword_release(keyword)
364 :
365 10356 : END SUBROUTINE create_ramp_env_section
366 :
367 : ! **************************************************************************************************
368 : !> \brief ...
369 : !> \param section ...
370 : ! **************************************************************************************************
371 10356 : SUBROUTINE create_custom_env_section(section)
372 : TYPE(section_type), POINTER :: section
373 :
374 : TYPE(keyword_type), POINTER :: keyword
375 :
376 10356 : CPASSERT(.NOT. ASSOCIATED(section))
377 : CALL section_create(section, __LOCATION__, name="CUSTOM_ENV", &
378 : description="Parameters for a custom efield", &
379 10356 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
380 :
381 10356 : 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 10356 : n_var=1, type_of_var=char_t, default_c_val="")
387 10356 : CALL section_add_keyword(section, keyword)
388 10356 : 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 10356 : default_r_val=1.0_dp)
395 10356 : CALL section_add_keyword(section, keyword)
396 10356 : CALL keyword_release(keyword)
397 :
398 10356 : END SUBROUTINE create_custom_env_section
399 :
400 : END MODULE input_cp2k_field
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