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 18308 : SUBROUTINE create_per_efield_section(section)
52 : TYPE(section_type), POINTER :: section
53 :
54 : TYPE(keyword_type), POINTER :: keyword
55 :
56 18308 : 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 54924 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
64 :
65 18308 : 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 18308 : default_r_val=0._dp)
72 18308 : CALL section_add_keyword(section, keyword)
73 18308 : 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 18308 : type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/))
80 18308 : CALL section_add_keyword(section, keyword)
81 18308 : 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 36616 : lone_keyword_l_val=.TRUE.)
89 18308 : CALL section_add_keyword(section, keyword)
90 18308 : 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 18308 : type_of_var=real_t, default_r_vals=(/1.0_dp, 1.0_dp, 1.0_dp/))
97 18308 : CALL section_add_keyword(section, keyword)
98 18308 : 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 18308 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/))
107 18308 : CALL section_add_keyword(section, keyword)
108 18308 : CALL keyword_release(keyword)
109 :
110 : CALL keyword_create(keyword, __LOCATION__, name="START_FRAME", &
111 : description="First frame the field is applied. "// &
112 : "(0: first frame) "// &
113 : "Attention: ignored for eeq", &
114 : usage="START_FRAME 0", &
115 18308 : default_i_val=0)
116 18308 : CALL section_add_keyword(section, keyword)
117 18308 : CALL keyword_release(keyword)
118 :
119 : CALL keyword_create(keyword, __LOCATION__, name="END_FRAME", &
120 : description="Last frame the field is applied. "// &
121 : "If an end frame is specified, the number of active frames "// &
122 : "must be a multiple of the number of "// &
123 : "the given intensity values. (-1: no end) "// &
124 : "Attention: ignored for eeq", &
125 : usage="END_FRAME -1", &
126 18308 : default_i_val=-1)
127 18308 : CALL section_add_keyword(section, keyword)
128 18308 : CALL keyword_release(keyword)
129 :
130 18308 : END SUBROUTINE create_per_efield_section
131 : ! **************************************************************************************************
132 : !> \brief creates the section for time dependent nonperiodic fields
133 : !> \param section ...
134 : !> \author Florian Schiffmann
135 : ! **************************************************************************************************
136 9162 : SUBROUTINE create_efield_section(section)
137 : TYPE(section_type), POINTER :: section
138 :
139 : TYPE(keyword_type), POINTER :: keyword
140 : TYPE(section_type), POINTER :: subsection
141 :
142 9162 : CPASSERT(.NOT. ASSOCIATED(section))
143 : CALL section_create(section, __LOCATION__, name="EFIELD", &
144 : description="Parameters for finite, time dependent electric fields. "// &
145 : "For time dependent propagation in periodic systems, set "// &
146 : "DFT%REAL_TIME_PROPAGATION%VELOCITY_GAUGE to true. "// &
147 : "For static fields use EXTERNAL_POTENTIAL.", &
148 9162 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
149 :
150 9162 : NULLIFY (keyword, subsection)
151 :
152 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY", &
153 : description="Intensity of the electric field. For real-time propagation (RTP) units are "// &
154 : "in W*cm-2 which corresponds "// &
155 : "to a maximal amplitude in a.u. of sqrt(I/(3.50944*10^16)). "// &
156 : "For a constant local field in isolated system calclulations, units are in a.u..", &
157 : usage="INTENSITY 0.001", &
158 9162 : default_r_val=0._dp)
159 9162 : CALL section_add_keyword(section, keyword)
160 9162 : CALL keyword_release(keyword)
161 :
162 : CALL keyword_create(keyword, __LOCATION__, name="POLARISATION", &
163 : description="Polarisation vector of electric field", &
164 : usage="POLARISATION 0.0 0.0 1.0", &
165 : repeats=.FALSE., n_var=3, &
166 9162 : type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/))
167 9162 : CALL section_add_keyword(section, keyword)
168 9162 : CALL keyword_release(keyword)
169 :
170 : CALL keyword_create(keyword, __LOCATION__, name="WAVELENGTH", &
171 : description="Wavelength of efield field for real-time propagation (RTP) calculations.", &
172 : usage="Wavelength 1.E0", &
173 9162 : default_r_val=0._dp, unit_str="nm")
174 9162 : CALL section_add_keyword(section, keyword)
175 9162 : CALL keyword_release(keyword)
176 :
177 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
178 : description="Phase offset of the cosine given in multiples of pi. "// &
179 : "Used in real-time propagation (RTP) calculations.", &
180 : usage="Phase 1.E0", &
181 9162 : default_r_val=0._dp)
182 9162 : CALL section_add_keyword(section, keyword)
183 9162 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="ENVELOP", &
186 : description="Shape of the efield pulse used in real-time propagation (RTP) calculations.", &
187 : usage="ENVELOP CONSTANT", &
188 : default_i_val=constant_env, &
189 : enum_c_vals=s2a("CONSTANT", "GAUSSIAN", "RAMP", "CUSTOM"), &
190 : enum_desc=s2a("No envelop function is applied to the strength", &
191 : "A Gaussian function is used as envelop ", &
192 : "Linear tune in/out of the field", &
193 : "A custom field read from a file"), &
194 9162 : enum_i_vals=(/constant_env, gaussian_env, ramp_env, custom_env/))
195 9162 : CALL section_add_keyword(section, keyword)
196 9162 : CALL keyword_release(keyword)
197 :
198 : CALL keyword_create(keyword, __LOCATION__, name="VEC_POT_INITIAL", &
199 : description="Initial value of the vector "// &
200 : "potential (for velocity gauge). This input is "// &
201 : "made especially for restarting RTP calculation. "// &
202 : "Unit is atomic unit. "// &
203 : "Note that if several field sections are defined, only the first one will be used.", &
204 : usage="vec_pot_initial 1.0E-2 0.0 0.0", &
205 : repeats=.FALSE., &
206 : n_var=3, type_of_var=real_t, &
207 9162 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
208 9162 : CALL section_add_keyword(section, keyword)
209 9162 : CALL keyword_release(keyword)
210 :
211 9162 : CALL create_constant_env_section(subsection)
212 9162 : CALL section_add_subsection(section, subsection)
213 9162 : CALL section_release(subsection)
214 :
215 9162 : CALL create_gaussian_env_section(subsection)
216 9162 : CALL section_add_subsection(section, subsection)
217 9162 : CALL section_release(subsection)
218 :
219 9162 : CALL create_ramp_env_section(subsection)
220 9162 : CALL section_add_subsection(section, subsection)
221 9162 : CALL section_release(subsection)
222 :
223 9162 : CALL create_custom_env_section(subsection)
224 9162 : CALL section_add_subsection(section, subsection)
225 9162 : CALL section_release(subsection)
226 :
227 9162 : END SUBROUTINE create_efield_section
228 :
229 : ! **************************************************************************************************
230 : !> \brief ...
231 : !> \param section ...
232 : ! **************************************************************************************************
233 9162 : SUBROUTINE create_constant_env_section(section)
234 : TYPE(section_type), POINTER :: section
235 :
236 : TYPE(keyword_type), POINTER :: keyword
237 :
238 9162 : CPASSERT(.NOT. ASSOCIATED(section))
239 : CALL section_create(section, __LOCATION__, name="CONSTANT_ENV", &
240 : description="parameters for a constant envelop", &
241 9162 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
242 :
243 9162 : NULLIFY (keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="START_STEP", &
246 : description="First step the field is applied ", &
247 : usage="START_STEP 0", &
248 9162 : default_i_val=0)
249 9162 : CALL section_add_keyword(section, keyword)
250 9162 : CALL keyword_release(keyword)
251 :
252 : CALL keyword_create(keyword, __LOCATION__, name="END_STEP", &
253 : description="Last step the field is applied", &
254 : usage="END_STEP 2", &
255 9162 : default_i_val=-1)
256 9162 : CALL section_add_keyword(section, keyword)
257 9162 : CALL keyword_release(keyword)
258 :
259 9162 : END SUBROUTINE create_constant_env_section
260 :
261 : ! **************************************************************************************************
262 : !> \brief ...
263 : !> \param section ...
264 : ! **************************************************************************************************
265 9162 : SUBROUTINE create_gaussian_env_section(section)
266 : TYPE(section_type), POINTER :: section
267 :
268 : TYPE(keyword_type), POINTER :: keyword
269 :
270 9162 : CPASSERT(.NOT. ASSOCIATED(section))
271 : CALL section_create(section, __LOCATION__, name="GAUSSIAN_ENV", &
272 : description="parameters for a gaussian envelop", &
273 9162 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
274 :
275 9162 : NULLIFY (keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="T0", &
278 : description="Center of the gaussian envelop (maximum of the gaussian)", &
279 : usage="T0 2.0E0", &
280 : default_r_val=0.0E0_dp, &
281 9162 : unit_str="fs")
282 9162 : CALL section_add_keyword(section, keyword)
283 9162 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create(keyword, __LOCATION__, name="SIGMA", &
286 : description="Width of the gaussian ", &
287 : usage="SIGMA 2.0E0", &
288 : default_r_val=-1.0E0_dp, &
289 9162 : unit_str="fs")
290 9162 : CALL section_add_keyword(section, keyword)
291 9162 : CALL keyword_release(keyword)
292 :
293 9162 : END SUBROUTINE create_gaussian_env_section
294 :
295 : ! **************************************************************************************************
296 : !> \brief ...
297 : !> \param section ...
298 : ! **************************************************************************************************
299 9162 : SUBROUTINE create_ramp_env_section(section)
300 : TYPE(section_type), POINTER :: section
301 :
302 : TYPE(keyword_type), POINTER :: keyword
303 :
304 9162 : CPASSERT(.NOT. ASSOCIATED(section))
305 : CALL section_create(section, __LOCATION__, name="RAMP_ENV", &
306 : description="Parameters for an trapeziodal envelop ", &
307 9162 : n_keywords=6, n_subsections=1, repeats=.TRUE.)
308 :
309 9162 : NULLIFY (keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="START_STEP_IN", &
312 : description="Step when the electric field starts to be applied ", &
313 : usage="START_STEP_IN 0", &
314 9162 : default_i_val=0)
315 9162 : CALL section_add_keyword(section, keyword)
316 9162 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="END_STEP_IN", &
319 : description="Step when the field reaches the full strength", &
320 : usage="END_STEP_IN 2", &
321 9162 : default_i_val=-1)
322 9162 : CALL section_add_keyword(section, keyword)
323 9162 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="START_STEP_OUT", &
326 : description="Step when the field starts to vanish ", &
327 : usage="START_STEP_OUT 0", &
328 9162 : default_i_val=0)
329 9162 : CALL section_add_keyword(section, keyword)
330 9162 : CALL keyword_release(keyword)
331 :
332 : CALL keyword_create(keyword, __LOCATION__, name="END_STEP_OUT", &
333 : description="Step when the field disappears", &
334 : usage="END_STEP_OUT 2", &
335 9162 : default_i_val=-1)
336 9162 : CALL section_add_keyword(section, keyword)
337 9162 : CALL keyword_release(keyword)
338 :
339 9162 : END SUBROUTINE create_ramp_env_section
340 :
341 : ! **************************************************************************************************
342 : !> \brief ...
343 : !> \param section ...
344 : ! **************************************************************************************************
345 9162 : SUBROUTINE create_custom_env_section(section)
346 : TYPE(section_type), POINTER :: section
347 :
348 : TYPE(keyword_type), POINTER :: keyword
349 :
350 9162 : CPASSERT(.NOT. ASSOCIATED(section))
351 : CALL section_create(section, __LOCATION__, name="CUSTOM_ENV", &
352 : description="Parameters for a custom efield", &
353 9162 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
354 :
355 9162 : NULLIFY (keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, name="EFIELD_FILE_NAME", &
358 : description="Specify file that contains the electric field [V/m].", &
359 : usage="EFIELD_FILE_NAME filename", &
360 9162 : n_var=1, type_of_var=char_t, default_c_val="")
361 9162 : CALL section_add_keyword(section, keyword)
362 9162 : CALL keyword_release(keyword)
363 :
364 : CALL keyword_create(keyword, __LOCATION__, name="TIMESTEP", &
365 : description="The time step between the entries in the list with the electric field.", &
366 : usage="TIMESTEP 1", &
367 : unit_str="fs", &
368 9162 : default_r_val=1.0_dp)
369 9162 : CALL section_add_keyword(section, keyword)
370 9162 : CALL keyword_release(keyword)
371 :
372 9162 : END SUBROUTINE create_custom_env_section
373 :
374 : END MODULE input_cp2k_field
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