(git:ccc2433)
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 ! **************************************************************************************************
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  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 
343 END MODULE input_cp2k_field
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