Line data Source code
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 : ! **************************************************************************************************
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 18584 : SUBROUTINE create_per_efield_section(section)
52 : TYPE(section_type), POINTER :: section
53 :
54 : TYPE(keyword_type), POINTER :: keyword
55 :
56 18584 : 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 55752 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
64 :
65 18584 : 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 18584 : default_r_val=0._dp)
72 18584 : CALL section_add_keyword(section, keyword)
73 18584 : 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 18584 : type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
80 18584 : CALL section_add_keyword(section, keyword)
81 18584 : 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 37168 : lone_keyword_l_val=.TRUE.)
89 18584 : CALL section_add_keyword(section, keyword)
90 18584 : 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 18584 : type_of_var=real_t, default_r_vals=[1.0_dp, 1.0_dp, 1.0_dp])
97 18584 : CALL section_add_keyword(section, keyword)
98 18584 : 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 18584 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp])
107 18584 : CALL section_add_keyword(section, keyword)
108 18584 : 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 18584 : default_lc_val="")
118 18584 : CALL section_add_keyword(section, keyword)
119 18584 : 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 18584 : default_i_val=0)
127 18584 : CALL section_add_keyword(section, keyword)
128 18584 : 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 18584 : default_i_val=-1)
138 18584 : CALL section_add_keyword(section, keyword)
139 18584 : CALL keyword_release(keyword)
140 :
141 18584 : 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 9300 : 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 9300 : 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 9300 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
160 :
161 9300 : 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 9300 : default_r_val=0._dp)
170 9300 : CALL section_add_keyword(section, keyword)
171 9300 : 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 9300 : type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
178 9300 : CALL section_add_keyword(section, keyword)
179 9300 : 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 9300 : default_r_val=0._dp, unit_str="nm")
185 9300 : CALL section_add_keyword(section, keyword)
186 9300 : 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 9300 : default_r_val=0._dp)
193 9300 : CALL section_add_keyword(section, keyword)
194 9300 : 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 9300 : enum_i_vals=[constant_env, gaussian_env, ramp_env, custom_env])
206 9300 : CALL section_add_keyword(section, keyword)
207 9300 : 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 9300 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
219 9300 : CALL section_add_keyword(section, keyword)
220 9300 : CALL keyword_release(keyword)
221 :
222 9300 : CALL create_constant_env_section(subsection)
223 9300 : CALL section_add_subsection(section, subsection)
224 9300 : CALL section_release(subsection)
225 :
226 9300 : CALL create_gaussian_env_section(subsection)
227 9300 : CALL section_add_subsection(section, subsection)
228 9300 : CALL section_release(subsection)
229 :
230 9300 : CALL create_ramp_env_section(subsection)
231 9300 : CALL section_add_subsection(section, subsection)
232 9300 : CALL section_release(subsection)
233 :
234 9300 : CALL create_custom_env_section(subsection)
235 9300 : CALL section_add_subsection(section, subsection)
236 9300 : CALL section_release(subsection)
237 :
238 9300 : END SUBROUTINE create_efield_section
239 :
240 : ! **************************************************************************************************
241 : !> \brief ...
242 : !> \param section ...
243 : ! **************************************************************************************************
244 9300 : SUBROUTINE create_constant_env_section(section)
245 : TYPE(section_type), POINTER :: section
246 :
247 : TYPE(keyword_type), POINTER :: keyword
248 :
249 9300 : CPASSERT(.NOT. ASSOCIATED(section))
250 : CALL section_create(section, __LOCATION__, name="CONSTANT_ENV", &
251 : description="parameters for a constant envelop", &
252 9300 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
253 :
254 9300 : 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 9300 : default_i_val=0)
260 9300 : CALL section_add_keyword(section, keyword)
261 9300 : 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 9300 : default_i_val=-1)
267 9300 : CALL section_add_keyword(section, keyword)
268 9300 : CALL keyword_release(keyword)
269 :
270 9300 : END SUBROUTINE create_constant_env_section
271 :
272 : ! **************************************************************************************************
273 : !> \brief ...
274 : !> \param section ...
275 : ! **************************************************************************************************
276 9300 : SUBROUTINE create_gaussian_env_section(section)
277 : TYPE(section_type), POINTER :: section
278 :
279 : TYPE(keyword_type), POINTER :: keyword
280 :
281 9300 : CPASSERT(.NOT. ASSOCIATED(section))
282 : CALL section_create(section, __LOCATION__, name="GAUSSIAN_ENV", &
283 : description="parameters for a gaussian envelop", &
284 9300 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
285 :
286 9300 : 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 9300 : unit_str="fs")
293 9300 : CALL section_add_keyword(section, keyword)
294 9300 : 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 9300 : unit_str="fs")
301 9300 : CALL section_add_keyword(section, keyword)
302 9300 : CALL keyword_release(keyword)
303 :
304 9300 : END SUBROUTINE create_gaussian_env_section
305 :
306 : ! **************************************************************************************************
307 : !> \brief ...
308 : !> \param section ...
309 : ! **************************************************************************************************
310 9300 : SUBROUTINE create_ramp_env_section(section)
311 : TYPE(section_type), POINTER :: section
312 :
313 : TYPE(keyword_type), POINTER :: keyword
314 :
315 9300 : CPASSERT(.NOT. ASSOCIATED(section))
316 : CALL section_create(section, __LOCATION__, name="RAMP_ENV", &
317 : description="Parameters for an trapeziodal envelop ", &
318 9300 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
319 :
320 9300 : 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 9300 : default_i_val=0)
326 9300 : CALL section_add_keyword(section, keyword)
327 9300 : 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 9300 : default_i_val=-1)
333 9300 : CALL section_add_keyword(section, keyword)
334 9300 : 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 9300 : default_i_val=0)
340 9300 : CALL section_add_keyword(section, keyword)
341 9300 : 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 9300 : default_i_val=-1)
347 9300 : CALL section_add_keyword(section, keyword)
348 9300 : CALL keyword_release(keyword)
349 :
350 9300 : END SUBROUTINE create_ramp_env_section
351 :
352 : ! **************************************************************************************************
353 : !> \brief ...
354 : !> \param section ...
355 : ! **************************************************************************************************
356 9300 : SUBROUTINE create_custom_env_section(section)
357 : TYPE(section_type), POINTER :: section
358 :
359 : TYPE(keyword_type), POINTER :: keyword
360 :
361 9300 : CPASSERT(.NOT. ASSOCIATED(section))
362 : CALL section_create(section, __LOCATION__, name="CUSTOM_ENV", &
363 : description="Parameters for a custom efield", &
364 9300 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
365 :
366 9300 : 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 9300 : n_var=1, type_of_var=char_t, default_c_val="")
372 9300 : CALL section_add_keyword(section, keyword)
373 9300 : 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 9300 : default_r_val=1.0_dp)
380 9300 : CALL section_add_keyword(section, keyword)
381 9300 : CALL keyword_release(keyword)
382 :
383 9300 : END SUBROUTINE create_custom_env_section
384 :
385 : END MODULE input_cp2k_field
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