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 builds the resp section of the input
10 : !> \par History
11 : !> 02.2007 created
12 : !> \author Joost VandeVondele
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_resp
15 : USE bibliography, ONLY: Campana2009,&
16 : Golze2015,&
17 : Rappe1992
18 : USE cp_output_handling, ONLY: add_last_numeric,&
19 : cp_print_key_section_create,&
20 : high_print_level,&
21 : low_print_level
22 : USE cp_units, ONLY: cp_unit_to_cp2k
23 : USE input_constants, ONLY: &
24 : do_resp_minus_x_dir, do_resp_minus_y_dir, do_resp_minus_z_dir, do_resp_x_dir, &
25 : do_resp_y_dir, do_resp_z_dir, gaussian, use_cambridge_vdw_radii, use_uff_vdw_radii
26 : USE input_keyword_types, ONLY: keyword_create,&
27 : keyword_release,&
28 : keyword_type
29 : USE input_section_types, ONLY: section_add_keyword,&
30 : section_add_subsection,&
31 : section_create,&
32 : section_release,&
33 : section_type
34 : USE input_val_types, ONLY: char_t,&
35 : integer_t,&
36 : real_t
37 : USE kinds, ONLY: dp
38 : USE string_utilities, ONLY: s2a
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 : PRIVATE
43 :
44 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
45 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_resp'
46 :
47 : PUBLIC :: create_resp_section
48 :
49 : CONTAINS
50 :
51 : ! **************************************************************************************************
52 : !> \brief Creates the RESP section
53 : !> \param section the section to create
54 : !> \author Joost VandeVondele
55 : ! **************************************************************************************************
56 9823 : SUBROUTINE create_resp_section(section)
57 : TYPE(section_type), POINTER :: section
58 :
59 : TYPE(keyword_type), POINTER :: keyword
60 : TYPE(section_type), POINTER :: subsection
61 :
62 9823 : CPASSERT(.NOT. ASSOCIATED(section))
63 : CALL section_create(section, __LOCATION__, name="RESP", &
64 : description="Requests a restrained electrostatic potential (RESP) fit of atomic charges. "// &
65 : "When using a periodic "// &
66 : "Poisson solver and a periodic cell, the periodic RESP routines are "// &
67 : "used. If the Hartree potential matches with the one of an isolated "// &
68 : "system (i.e. isolated Poisson solver and big, nonperiodic cells), "// &
69 : "the nonperiodic RESP routines are automatically used. All restraints "// &
70 : "are harmonic!", &
71 19646 : n_keywords=2, n_subsections=2, repeats=.FALSE., citations=[Golze2015])
72 :
73 9823 : NULLIFY (keyword, subsection)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
76 : description="The stride (X,Y,Z) used to write the cube file "// &
77 : "(larger values result in smaller cube files). You can provide "// &
78 : "3 numbers (for X,Y,Z) or 1 number valid for all components.", &
79 9823 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
80 9823 : CALL section_add_keyword(section, keyword)
81 9823 : CALL keyword_release(keyword)
82 :
83 : CALL keyword_create(keyword, __LOCATION__, name="INTEGER_TOTAL_CHARGE", &
84 : description="Forces the total charge to be integer", &
85 : usage="INTEGER_TOTAL_CHARGE TRUE", &
86 9823 : default_l_val=.TRUE.)
87 9823 : CALL section_add_keyword(section, keyword)
88 9823 : CALL keyword_release(keyword)
89 :
90 : CALL keyword_create(keyword, __LOCATION__, name="RESTRAIN_HEAVIES_TO_ZERO", &
91 : description="Restrain non-hydrogen atoms to zero.", &
92 : usage="RESTRAIN_HEAVIES_TO_ZERO FALSE", &
93 9823 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
94 9823 : CALL section_add_keyword(section, keyword)
95 9823 : CALL keyword_release(keyword)
96 :
97 : CALL keyword_create(keyword, __LOCATION__, name="RESTRAIN_HEAVIES_STRENGTH", &
98 : description="If defined, enforce the restraint of non-hydrogen "// &
99 : "atoms to zero. Its value is the strength of the restraint on "// &
100 : "the heavy atoms.", &
101 : usage="RESTRAIN_HEAVIES_STRENGTH 0.0001 ", &
102 9823 : default_r_val=1.0E-6_dp)
103 9823 : CALL section_add_keyword(section, keyword)
104 9823 : CALL keyword_release(keyword)
105 :
106 : CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
107 : description="Specifies the value of the width of the Gaussian "// &
108 : "charge distribution carried by each atom. Needs only "// &
109 : "to be specified when using a periodic Poisson solver.", &
110 : usage="WIDTH <real> ", n_var=1, type_of_var=real_t, &
111 : default_r_val=cp_unit_to_cp2k(value=11.249_dp, unit_str="angstrom^-2"), &
112 9823 : unit_str="angstrom^-2")
113 9823 : CALL section_add_keyword(section, keyword)
114 9823 : CALL keyword_release(keyword)
115 :
116 : CALL keyword_create(keyword, __LOCATION__, name="USE_REPEAT_METHOD", &
117 : description="Fits the variance of the potential, i.e. the deviation "// &
118 : "from the mean value of the potential within the selected "// &
119 : "range. The evaluation of the potentials is still treated "// &
120 : "within the GPW approach as described in [Golze2015]. "// &
121 : "When used in conjunction with INTEGER_TOTAL_CHARGE = T "// &
122 : "and SPHERE_SAMPLING, the results will be very similar to "// &
123 : "the REPEAT charges given in [Campana2009]. In most "// &
124 : "cases switching on this option gives reasonable "// &
125 : "atomic charges without the need to define any "// &
126 : "restraints. Note that by switching on this option, "// &
127 : "RESTRAIN_HEAVIES_TO_ZERO will be switched off. ", &
128 : usage="USE_REPEAT_METHOD", &
129 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
130 19646 : citations=[Campana2009])
131 9823 : CALL section_add_keyword(section, keyword)
132 9823 : CALL keyword_release(keyword)
133 :
134 9823 : CALL create_constraint_section(subsection)
135 9823 : CALL section_add_subsection(section, subsection)
136 9823 : CALL section_release(subsection)
137 :
138 9823 : CALL create_restraint_section(subsection)
139 9823 : CALL section_add_subsection(section, subsection)
140 9823 : CALL section_release(subsection)
141 :
142 9823 : CALL create_sphere_sampling_section(subsection)
143 9823 : CALL section_add_subsection(section, subsection)
144 9823 : CALL section_release(subsection)
145 :
146 9823 : CALL create_slab_sampling_section(subsection)
147 9823 : CALL section_add_subsection(section, subsection)
148 9823 : CALL section_release(subsection)
149 :
150 9823 : CALL create_print_resp_section(subsection)
151 9823 : CALL section_add_subsection(section, subsection)
152 9823 : CALL section_release(subsection)
153 :
154 9823 : END SUBROUTINE create_resp_section
155 :
156 : ! **************************************************************************************************
157 : !> \brief specifies constraints to be satisfied in a resp fit
158 : !> \param section the section to create
159 : !> \author Joost VandeVondele
160 : ! **************************************************************************************************
161 9823 : SUBROUTINE create_constraint_section(section)
162 : TYPE(section_type), POINTER :: section
163 :
164 : TYPE(keyword_type), POINTER :: keyword
165 :
166 9823 : CPASSERT(.NOT. ASSOCIATED(section))
167 : CALL section_create(section, __LOCATION__, name="CONSTRAINT", &
168 : description="specifies a linear constraint on the fitted charges. "// &
169 : "This can be used to give equal values to equivalent atoms. "// &
170 : "sum over atom_list c_i * q_i = t", &
171 9823 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
172 :
173 9823 : NULLIFY (keyword)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
176 : description="the target value for the constraint", &
177 : usage="TARGET 0.0", &
178 9823 : n_var=1, default_r_val=0.0_dp)
179 9823 : CALL section_add_keyword(section, keyword)
180 9823 : CALL keyword_release(keyword)
181 :
182 : CALL keyword_create(keyword, __LOCATION__, name="EQUAL_CHARGES", &
183 : description="All atoms in ATOM_LIST are constrained to have the "// &
184 : "same charges. When using this keyword, TARGET and ATOM_COEF do "// &
185 : "not need to be set and will be ignored. Instead of using this "// &
186 : "keyword, the constraint section could be repeated.", &
187 : usage="EQUAL_CHARGES", &
188 9823 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
189 9823 : CALL section_add_keyword(section, keyword)
190 9823 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
193 : description="Defines the list of atoms involved in this constraint", &
194 : usage="ATOM_LIST 3 4", &
195 9823 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
196 9823 : CALL section_add_keyword(section, keyword)
197 9823 : CALL keyword_release(keyword)
198 :
199 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COEF", &
200 : description="Defines the coefficient of the atom in this "// &
201 : "linear constraint", &
202 : usage="ATOM_COEF 1.0 -1.0", &
203 9823 : type_of_var=real_t, n_var=-1)
204 9823 : CALL section_add_keyword(section, keyword)
205 9823 : CALL keyword_release(keyword)
206 :
207 9823 : END SUBROUTINE create_constraint_section
208 :
209 : ! **************************************************************************************************
210 : !> \brief specifies restraints to be added to a resp fit
211 : !> \param section the section to create
212 : !> \author Joost VandeVondele
213 : ! **************************************************************************************************
214 9823 : SUBROUTINE create_restraint_section(section)
215 : TYPE(section_type), POINTER :: section
216 :
217 : TYPE(keyword_type), POINTER :: keyword
218 :
219 9823 : CPASSERT(.NOT. ASSOCIATED(section))
220 : CALL section_create(section, __LOCATION__, name="RESTRAINT", &
221 : description="specifies a restraint on the fitted charges. "// &
222 : "This can be used to restrain values to zero. "// &
223 : "s*(sum over atom_list q_i - t)**2", &
224 9823 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
225 :
226 9823 : NULLIFY (keyword)
227 :
228 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
229 : description="the target value for the restraint", &
230 : usage="TARGET 0.0", &
231 9823 : n_var=1, default_r_val=0.0_dp)
232 9823 : CALL section_add_keyword(section, keyword)
233 9823 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
236 : description="the target value for the constraint", &
237 : usage="STRENGTH 0.001", &
238 9823 : n_var=1, default_r_val=0.001_dp)
239 9823 : CALL section_add_keyword(section, keyword)
240 9823 : CALL keyword_release(keyword)
241 :
242 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
243 : description="Defines the list of atoms involved in this restraint", &
244 : usage="ATOM_LIST 3 4", &
245 9823 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
246 9823 : CALL section_add_keyword(section, keyword)
247 9823 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COEF", &
250 : description="Defines the coefficient of the atom in this "// &
251 : "linear restraint. If given, the restraint will be: "// &
252 : "s*(sum over atom_list c_i * q_i - t)**2 ", &
253 : usage="ATOM_COEF 1.0 -1.0", &
254 9823 : type_of_var=real_t, n_var=-1)
255 9823 : CALL section_add_keyword(section, keyword)
256 9823 : CALL keyword_release(keyword)
257 :
258 9823 : END SUBROUTINE create_restraint_section
259 :
260 : ! **************************************************************************************************
261 : !> \brief specifies the parameter for sampling the resp fitting points for
262 : !> molecular structures; sampling in spheres around the atoms
263 : !> \param section the section to create
264 : !> \author Dorothea Golze
265 : ! **************************************************************************************************
266 9823 : SUBROUTINE create_sphere_sampling_section(section)
267 : TYPE(section_type), POINTER :: section
268 :
269 : TYPE(keyword_type), POINTER :: keyword
270 :
271 9823 : CPASSERT(.NOT. ASSOCIATED(section))
272 : CALL section_create(section, __LOCATION__, name="SPHERE_SAMPLING", &
273 : description="Specifies the parameter for sampling the RESP fitting points "// &
274 : "for molecular structures, i.e. systems that do not involve "// &
275 : "surfaces. Fitting points are sampled in spheres around the "// &
276 : "atom. All grid points in the shell defined by rmin and rmax "// &
277 : "are accepted for fitting. Default is that rmin is the vdW "// &
278 : "radius and rmax=100.0*vdW_radius, which can be overwritten "// &
279 : "by the keywords below.", &
280 9823 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
281 :
282 9823 : NULLIFY (keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="X_LOW", &
285 : description="Specifies the lower boundary of the box along X used to "// &
286 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
287 9823 : usage="X_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
288 9823 : CALL section_add_keyword(section, keyword)
289 9823 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="X_HI", &
292 : description="Specifies the upper boundary of the box along X used to "// &
293 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
294 9823 : usage="X_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
295 9823 : CALL section_add_keyword(section, keyword)
296 9823 : CALL keyword_release(keyword)
297 :
298 : CALL keyword_create(keyword, __LOCATION__, name="Y_LOW", &
299 : description="Specifies the lower boundary of the box along Y used to "// &
300 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
301 9823 : usage="Y_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
302 9823 : CALL section_add_keyword(section, keyword)
303 9823 : CALL keyword_release(keyword)
304 :
305 : CALL keyword_create(keyword, __LOCATION__, name="Y_HI", &
306 : description="Specifies the upper boundary of the box along Y used to "// &
307 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
308 9823 : usage="Y_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
309 9823 : CALL section_add_keyword(section, keyword)
310 9823 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="Z_LOW", &
313 : description="Specifies the lower boundary of the box along Z used to "// &
314 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
315 9823 : usage="Z_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
316 9823 : CALL section_add_keyword(section, keyword)
317 9823 : CALL keyword_release(keyword)
318 :
319 : CALL keyword_create(keyword, __LOCATION__, name="Z_HI", &
320 : description="Specifies the upper boundary of the box along Z used to "// &
321 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
322 9823 : usage="Z_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
323 9823 : CALL section_add_keyword(section, keyword)
324 9823 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_VDW_RADII_TABLE", &
327 : description="Select which vdW radii table to use for automatic "// &
328 : "determination of RMIN_KIND and RMAX_KIND if those "// &
329 : "are not declared explicitly", &
330 : usage="AUTO_VDW_RADII_TABLE UFF", &
331 : default_i_val=use_cambridge_vdw_radii, &
332 : enum_c_vals=s2a("CAMBRIDGE", &
333 : "UFF"), &
334 : enum_desc=s2a("Cambridge Structural Database", &
335 : "Universal Force Field: "// &
336 : "Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)"), &
337 : enum_i_vals=[use_cambridge_vdw_radii, &
338 : use_uff_vdw_radii], &
339 19646 : citations=[Rappe1992])
340 9823 : CALL section_add_keyword(section, keyword)
341 9823 : CALL keyword_release(keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_RMAX_SCALE", &
344 : description="IF RMAX or RMAX_KIND keywords are not present, defines the "// &
345 : "maximumn distance a fit point is away from an atom based on "// &
346 : "the formula: rmax(kind) = AUTO_RMAX_SCALE * vdW_radius(kind). "// &
347 : "The van der Waals radiii of the elements are based on data from "// &
348 : "table chosen by AUTO_VDW_RADII_TABLE.", &
349 : usage="AUTO_RMAX_SCALE 60.0", &
350 9823 : default_r_val=100.0_dp)
351 9823 : CALL section_add_keyword(section, keyword)
352 9823 : CALL keyword_release(keyword)
353 :
354 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_RMIN_SCALE", &
355 : description="IF RMIN or RMIN_KIND keywords are not present, defines the "// &
356 : "minimum distance a fit point is away from an atom based on "// &
357 : "the formula: rmin(kind) = AUTO_RMIN_SCALE * vdW_radius(kind). "// &
358 : "The van der Waals radii of the elements are based on data from "// &
359 : "table chosen by AUTO_VDW_RADII_TABLE.", &
360 : usage="AUTO_RMIN_SCALE 1.5", &
361 9823 : default_r_val=1.0_dp)
362 9823 : CALL section_add_keyword(section, keyword)
363 9823 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
366 : description="Specifies the maximum distance a fit point is away from an atom. "// &
367 : "Valid for all atomic kinds for which no RMAX_KIND are specified.", &
368 : usage="RMAX 2.5", &
369 : default_r_val=cp_unit_to_cp2k(value=2.5_dp, unit_str="angstrom"), &
370 9823 : unit_str='angstrom')
371 9823 : CALL section_add_keyword(section, keyword)
372 9823 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
375 : description="Specifies the minimum distance a fit point is away from an atom. "// &
376 : "Valid for all atomic kinds for which no RMIN_KIND are specified.", &
377 : usage="RMIN 2.1", &
378 : default_r_val=cp_unit_to_cp2k(value=2.1_dp, unit_str="angstrom"), &
379 9823 : unit_str='angstrom')
380 9823 : CALL section_add_keyword(section, keyword)
381 9823 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, name="RMAX_KIND", &
384 : description="Specifies the maximum distance a fit point is away from an atom "// &
385 : "of a given kind", &
386 : usage="RMAX_KIND 2.5 Br", repeats=.TRUE., &
387 9823 : n_var=-1, type_of_var=char_t)
388 9823 : CALL section_add_keyword(section, keyword)
389 9823 : CALL keyword_release(keyword)
390 :
391 : CALL keyword_create(keyword, __LOCATION__, name="RMIN_KIND", &
392 : description="Specifies the minimum distance a fit point is away from an atom "// &
393 : "of a given kind", &
394 : usage="RMIN_KIND 2.1 Br", repeats=.TRUE., &
395 9823 : n_var=-1, type_of_var=char_t)
396 9823 : CALL section_add_keyword(section, keyword)
397 9823 : CALL keyword_release(keyword)
398 :
399 9823 : END SUBROUTINE create_sphere_sampling_section
400 :
401 : ! **************************************************************************************************
402 : !> \brief specifies the parameter for sampling the resp fitting points for
403 : !> slab-like periodic systems, i.e. systems that involve surfaces
404 : !> \param section the section to create
405 : !> \author Dorothea Golze
406 : ! **************************************************************************************************
407 9823 : SUBROUTINE create_slab_sampling_section(section)
408 : TYPE(section_type), POINTER :: section
409 :
410 : TYPE(keyword_type), POINTER :: keyword
411 :
412 9823 : CPASSERT(.NOT. ASSOCIATED(section))
413 : CALL section_create(section, __LOCATION__, name="SLAB_SAMPLING", &
414 : description="Specifies the parameter for sampling the RESP fitting "// &
415 : "points for slab-like periodic systems, i.e. systems that "// &
416 : "involve surfaces. This section can only be used with periodic "// &
417 : "Poisson solver and cell. To see, which grid points were "// &
418 : "used, switch on COORD_FIT_POINTS in the PRINT section.", &
419 9823 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
420 :
421 9823 : NULLIFY (keyword)
422 :
423 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
424 : description="Specifies the list of indexes of atoms used to define "// &
425 : "the region for the RESP fitting. The list should "// &
426 : "contain indexes of atoms of the first surface layer.", &
427 : usage="ATOM_LIST 1 2 3 or 1..3", &
428 9823 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
429 9823 : CALL section_add_keyword(section, keyword)
430 9823 : CALL keyword_release(keyword)
431 :
432 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
433 : description="Range where the fitting points are sampled. A range of "// &
434 : "3 to 5 Angstroms means that the fitting points are sampled in the region "// &
435 : "of 3 to 5 Angstroms above the surface which is defined by atom indexes given "// &
436 : "in ATOM_LIST.", &
437 9823 : usage="RANGE <real> <real>", unit_str="angstrom", n_var=2, type_of_var=real_t)
438 9823 : CALL section_add_keyword(section, keyword)
439 9823 : CALL keyword_release(keyword)
440 :
441 : CALL keyword_create(keyword, __LOCATION__, name="LENGTH", &
442 : description="Length of the sampling box, i.e. a box of this length and "// &
443 : "the height specified by RANGE is defined above each surface atom given "// &
444 : "in ATOM_LIST. The grid points in the boxes are accepted as fitting point. "// &
445 : "Should be in the range of the nearest neighbour distance (a bit larger to be "// &
446 : "on the safe side). Allows for a refined sampling of grid points in case of "// &
447 : "corrugated surfaces.", &
448 : usage="LENGTH <real> ", unit_str="angstrom", n_var=1, type_of_var=real_t, &
449 9823 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"))
450 9823 : CALL section_add_keyword(section, keyword)
451 9823 : CALL keyword_release(keyword)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="SURF_DIRECTION", &
454 : description="Specifies what above the surface means. Defines the direction.", &
455 : usage="SURF_DIRECTION Z", &
456 : enum_c_vals=s2a("X", "Y", "Z", "-X", "-Y", "-Z"), &
457 : enum_i_vals=[do_resp_x_dir, do_resp_y_dir, do_resp_z_dir, &
458 : do_resp_minus_x_dir, do_resp_minus_y_dir, do_resp_minus_z_dir], &
459 : enum_desc=s2a("surface layers are piled up in x-direction", &
460 : "surface layers are piled up in y-direction", &
461 : "surface layers are piled up in z-direction", &
462 : "surface layers are piled up in -x-direction", &
463 : "surface layers are piled up in -y-direction", &
464 : "surface layers are piled up in -z-direction"), &
465 9823 : default_i_val=do_resp_z_dir)
466 9823 : CALL section_add_keyword(section, keyword)
467 9823 : CALL keyword_release(keyword)
468 :
469 9823 : END SUBROUTINE create_slab_sampling_section
470 :
471 : ! **************************************************************************************************
472 : !> \brief create the resp print section
473 : !> \param section the section to create
474 : !> \author Dorothea Golze
475 : ! **************************************************************************************************
476 9823 : SUBROUTINE create_print_resp_section(section)
477 : TYPE(section_type), POINTER :: section
478 :
479 : TYPE(keyword_type), POINTER :: keyword
480 : TYPE(section_type), POINTER :: print_key
481 :
482 9823 : CPASSERT(.NOT. ASSOCIATED(section))
483 9823 : NULLIFY (print_key, keyword)
484 : CALL section_create(section, __LOCATION__, name="print", &
485 : description="Section of possible print options specific for the RESP code.", &
486 9823 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
487 :
488 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
489 : description="Controls the printing of information regarding the run.", &
490 9823 : print_level=low_print_level, filename="__STD_OUT__")
491 9823 : CALL section_add_subsection(section, print_key)
492 9823 : CALL section_release(print_key)
493 :
494 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COORD_FIT_POINTS", &
495 : description="Controls the printing of the coordinates of the "// &
496 : "grid points used for periodic RESP fitting. This section "// &
497 : "is intended to be only used for testing (you can get large files).", &
498 : print_level=high_print_level, add_last=add_last_numeric, &
499 : filename="RESP_FIT_POINTS", &
500 9823 : common_iter_levels=3)
501 9823 : CALL section_add_subsection(section, print_key)
502 9823 : CALL section_release(print_key)
503 :
504 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESP_CHARGES_TO_FILE", &
505 : description="Controls the printing of the RESP charges "// &
506 : "to a file.", &
507 : print_level=high_print_level, add_last=add_last_numeric, &
508 : filename="RESP_CHARGES", &
509 9823 : common_iter_levels=3)
510 9823 : CALL section_add_subsection(section, print_key)
511 9823 : CALL section_release(print_key)
512 :
513 : CALL cp_print_key_section_create(print_key, __LOCATION__, "V_RESP_CUBE", &
514 : description="Controls the printing of the potential generated "// &
515 : "by the RESP CHARGES to a cube file. Prints the relative "// &
516 : "root-mean-square (RRMS) and root-mean-square (RMS) errors.", &
517 : print_level=high_print_level, add_last=add_last_numeric, &
518 : filename="RESP_POTENTIAL", &
519 9823 : common_iter_levels=3)
520 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
521 : description="The stride (X,Y,Z) used to write the cube file "// &
522 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
523 : " 1 number valid for all components.", &
524 9823 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
525 9823 : CALL section_add_keyword(print_key, keyword)
526 9823 : CALL keyword_release(keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
528 : description="append the cube files when they already exist", &
529 9823 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
530 9823 : CALL section_add_keyword(print_key, keyword)
531 9823 : CALL keyword_release(keyword)
532 9823 : CALL section_add_subsection(section, print_key)
533 9823 : CALL section_release(print_key)
534 9823 : END SUBROUTINE create_print_resp_section
535 :
536 : END MODULE input_cp2k_resp
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