Line data Source code
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 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 9174 : 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 9174 : CPASSERT(.NOT. ASSOCIATED(section))
63 : CALL section_create(section, __LOCATION__, name="RESP", &
64 : description="Requests a RESP fit of charges. When using a periodic "// &
65 : "Poisson solver and a periodic cell, the periodic RESP routines are "// &
66 : "used. If the Hartree potential matches with the one of an isolated "// &
67 : "system (i.e. isolated Poisson solver and big, nonperiodic cells), "// &
68 : "the nonperiodic RESP routines are automatically used. All restraints "// &
69 : "are harmonic!", &
70 18348 : n_keywords=2, n_subsections=2, repeats=.FALSE., citations=(/Golze2015/))
71 :
72 9174 : NULLIFY (keyword, subsection)
73 :
74 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
75 : description="The stride (X,Y,Z) used to write the cube file "// &
76 : "(larger values result in smaller cube files). You can provide "// &
77 : "3 numbers (for X,Y,Z) or 1 number valid for all components.", &
78 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
79 9174 : CALL section_add_keyword(section, keyword)
80 9174 : CALL keyword_release(keyword)
81 :
82 : CALL keyword_create(keyword, __LOCATION__, name="INTEGER_TOTAL_CHARGE", &
83 : description="Forces the total charge to be integer", &
84 : usage="INTEGER_TOTAL_CHARGE TRUE", &
85 9174 : default_l_val=.TRUE.)
86 9174 : CALL section_add_keyword(section, keyword)
87 9174 : CALL keyword_release(keyword)
88 :
89 : CALL keyword_create(keyword, __LOCATION__, name="RESTRAIN_HEAVIES_TO_ZERO", &
90 : description="Restrain non-hydrogen atoms to zero.", &
91 : usage="RESTRAIN_HEAVIES_TO_ZERO FALSE", &
92 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
93 9174 : CALL section_add_keyword(section, keyword)
94 9174 : CALL keyword_release(keyword)
95 :
96 : CALL keyword_create(keyword, __LOCATION__, name="RESTRAIN_HEAVIES_STRENGTH", &
97 : description="If defined, enforce the restraint of non-hydrogen "// &
98 : "atoms to zero. Its value is the strength of the restraint on "// &
99 : "the heavy atoms.", &
100 : usage="RESTRAIN_HEAVIES_STRENGTH 0.0001 ", &
101 9174 : default_r_val=1.0E-6_dp)
102 9174 : CALL section_add_keyword(section, keyword)
103 9174 : CALL keyword_release(keyword)
104 :
105 : CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
106 : description="Specifies the value of the width of the Gaussian "// &
107 : "charge distribution carried by each atom. Needs only "// &
108 : "to be specified when using a periodic Poisson solver.", &
109 : usage="WIDTH <real> ", n_var=1, type_of_var=real_t, &
110 : default_r_val=cp_unit_to_cp2k(value=11.249_dp, unit_str="angstrom^-2"), &
111 9174 : unit_str="angstrom^-2")
112 9174 : CALL section_add_keyword(section, keyword)
113 9174 : CALL keyword_release(keyword)
114 :
115 : CALL keyword_create(keyword, __LOCATION__, name="USE_REPEAT_METHOD", &
116 : description="Fits the variance of the potential, i.e. the deviation "// &
117 : "from the mean value of the potential within the selected "// &
118 : "range. The evaluation of the potentials is still treated "// &
119 : "within the GPW approach as described in [Golze2015]. "// &
120 : "When used in conjunction with INTEGER_TOTAL_CHARGE = T "// &
121 : "and SPHERE_SAMPLING, the results will be very similar to "// &
122 : "the REPEAT charges given in [Campana2009]. In most "// &
123 : "cases switching on this option gives reasonable "// &
124 : "atomic charges without the need to define any "// &
125 : "restraints. Note that by switching on this option, "// &
126 : "RESTRAIN_HEAVIES_TO_ZERO will be switched off. ", &
127 : usage="USE_REPEAT_METHOD", &
128 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
129 18348 : citations=(/Campana2009/))
130 9174 : CALL section_add_keyword(section, keyword)
131 9174 : CALL keyword_release(keyword)
132 :
133 9174 : CALL create_constraint_section(subsection)
134 9174 : CALL section_add_subsection(section, subsection)
135 9174 : CALL section_release(subsection)
136 :
137 9174 : CALL create_restraint_section(subsection)
138 9174 : CALL section_add_subsection(section, subsection)
139 9174 : CALL section_release(subsection)
140 :
141 9174 : CALL create_sphere_sampling_section(subsection)
142 9174 : CALL section_add_subsection(section, subsection)
143 9174 : CALL section_release(subsection)
144 :
145 9174 : CALL create_slab_sampling_section(subsection)
146 9174 : CALL section_add_subsection(section, subsection)
147 9174 : CALL section_release(subsection)
148 :
149 9174 : CALL create_print_resp_section(subsection)
150 9174 : CALL section_add_subsection(section, subsection)
151 9174 : CALL section_release(subsection)
152 :
153 9174 : END SUBROUTINE create_resp_section
154 :
155 : ! **************************************************************************************************
156 : !> \brief specifies constraints to be satisfied in a resp fit
157 : !> \param section the section to create
158 : !> \author Joost VandeVondele
159 : ! **************************************************************************************************
160 9174 : SUBROUTINE create_constraint_section(section)
161 : TYPE(section_type), POINTER :: section
162 :
163 : TYPE(keyword_type), POINTER :: keyword
164 :
165 9174 : CPASSERT(.NOT. ASSOCIATED(section))
166 : CALL section_create(section, __LOCATION__, name="CONSTRAINT", &
167 : description="specifies a linear constraint on the fitted charges. "// &
168 : "This can be used to give equal values to equivalent atoms. "// &
169 : "sum over atom_list c_i * q_i = t", &
170 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
171 :
172 9174 : NULLIFY (keyword)
173 :
174 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
175 : description="the target value for the constraint", &
176 : usage="TARGET 0.0", &
177 9174 : n_var=1, default_r_val=0.0_dp)
178 9174 : CALL section_add_keyword(section, keyword)
179 9174 : CALL keyword_release(keyword)
180 :
181 : CALL keyword_create(keyword, __LOCATION__, name="EQUAL_CHARGES", &
182 : description="All atoms in ATOM_LIST are constrained to have the "// &
183 : "same charges. When using this keyword, TARGET and ATOM_COEF do "// &
184 : "not need to be set and will be ignored. Instead of using this "// &
185 : "keyword, the constraint section could be repeated.", &
186 : usage="EQUAL_CHARGES", &
187 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
188 9174 : CALL section_add_keyword(section, keyword)
189 9174 : CALL keyword_release(keyword)
190 :
191 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
192 : description="Defines the list of atoms involved in this constraint", &
193 : usage="ATOM_LIST 3 4", &
194 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
195 9174 : CALL section_add_keyword(section, keyword)
196 9174 : CALL keyword_release(keyword)
197 :
198 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COEF", &
199 : description="Defines the coefficient of the atom in this "// &
200 : "linear constraint", &
201 : usage="ATOM_COEF 1.0 -1.0", &
202 9174 : type_of_var=real_t, n_var=-1)
203 9174 : CALL section_add_keyword(section, keyword)
204 9174 : CALL keyword_release(keyword)
205 :
206 9174 : END SUBROUTINE create_constraint_section
207 :
208 : ! **************************************************************************************************
209 : !> \brief specifies restraints to be added to a resp fit
210 : !> \param section the section to create
211 : !> \author Joost VandeVondele
212 : ! **************************************************************************************************
213 9174 : SUBROUTINE create_restraint_section(section)
214 : TYPE(section_type), POINTER :: section
215 :
216 : TYPE(keyword_type), POINTER :: keyword
217 :
218 9174 : CPASSERT(.NOT. ASSOCIATED(section))
219 : CALL section_create(section, __LOCATION__, name="RESTRAINT", &
220 : description="specifies a restraint on the fitted charges. "// &
221 : "This can be used to restrain values to zero. "// &
222 : "s*(sum over atom_list q_i - t)**2", &
223 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
224 :
225 9174 : NULLIFY (keyword)
226 :
227 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
228 : description="the target value for the restraint", &
229 : usage="TARGET 0.0", &
230 9174 : n_var=1, default_r_val=0.0_dp)
231 9174 : CALL section_add_keyword(section, keyword)
232 9174 : CALL keyword_release(keyword)
233 :
234 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
235 : description="the target value for the constraint", &
236 : usage="STRENGTH 0.001", &
237 9174 : n_var=1, default_r_val=0.001_dp)
238 9174 : CALL section_add_keyword(section, keyword)
239 9174 : CALL keyword_release(keyword)
240 :
241 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
242 : description="Defines the list of atoms involved in this restraint", &
243 : usage="ATOM_LIST 3 4", &
244 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
245 9174 : CALL section_add_keyword(section, keyword)
246 9174 : CALL keyword_release(keyword)
247 :
248 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COEF", &
249 : description="Defines the coefficient of the atom in this "// &
250 : "linear restraint. If given, the restraint will be: "// &
251 : "s*(sum over atom_list c_i * q_i - t)**2 ", &
252 : usage="ATOM_COEF 1.0 -1.0", &
253 9174 : type_of_var=real_t, n_var=-1)
254 9174 : CALL section_add_keyword(section, keyword)
255 9174 : CALL keyword_release(keyword)
256 :
257 9174 : END SUBROUTINE create_restraint_section
258 :
259 : ! **************************************************************************************************
260 : !> \brief specifies the parameter for sampling the resp fitting points for
261 : !> molecular structures; sampling in spheres around the atoms
262 : !> \param section the section to create
263 : !> \author Dorothea Golze
264 : ! **************************************************************************************************
265 9174 : SUBROUTINE create_sphere_sampling_section(section)
266 : TYPE(section_type), POINTER :: section
267 :
268 : TYPE(keyword_type), POINTER :: keyword
269 :
270 9174 : CPASSERT(.NOT. ASSOCIATED(section))
271 : CALL section_create(section, __LOCATION__, name="SPHERE_SAMPLING", &
272 : description="Specifies the parameter for sampling the RESP fitting points "// &
273 : "for molecular structures, i.e. systems that do not involve "// &
274 : "surfaces. Fitting points are sampled in spheres around the "// &
275 : "atom. All grid points in the shell defined by rmin and rmax "// &
276 : "are accepted for fitting. Default is that rmin is the vdW "// &
277 : "radius and rmax=100.0*vdW_radius, which can be overwritten "// &
278 : "by the keywords below.", &
279 9174 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
280 :
281 9174 : NULLIFY (keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="X_LOW", &
284 : description="Specifies the lower boundary of the box along X used to "// &
285 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
286 9174 : usage="X_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
287 9174 : CALL section_add_keyword(section, keyword)
288 9174 : CALL keyword_release(keyword)
289 :
290 : CALL keyword_create(keyword, __LOCATION__, name="X_HI", &
291 : description="Specifies the upper boundary of the box along X used to "// &
292 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
293 9174 : usage="X_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
294 9174 : CALL section_add_keyword(section, keyword)
295 9174 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, name="Y_LOW", &
298 : description="Specifies the lower boundary of the box along Y used to "// &
299 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
300 9174 : usage="Y_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
301 9174 : CALL section_add_keyword(section, keyword)
302 9174 : CALL keyword_release(keyword)
303 :
304 : CALL keyword_create(keyword, __LOCATION__, name="Y_HI", &
305 : description="Specifies the upper boundary of the box along Y used to "// &
306 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
307 9174 : usage="Y_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
308 9174 : CALL section_add_keyword(section, keyword)
309 9174 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="Z_LOW", &
312 : description="Specifies the lower boundary of the box along Z used to "// &
313 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
314 9174 : usage="Z_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
315 9174 : CALL section_add_keyword(section, keyword)
316 9174 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="Z_HI", &
319 : description="Specifies the upper boundary of the box along Z used to "// &
320 : "sample the potential. Only valid for nonperiodic RESP fitting.", &
321 9174 : usage="Z_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
322 9174 : CALL section_add_keyword(section, keyword)
323 9174 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_VDW_RADII_TABLE", &
326 : description="Select which vdW radii table to use for automatic "// &
327 : "determination of RMIN_KIND and RMAX_KIND if those "// &
328 : "are not declared explicitly", &
329 : usage="AUTO_VDW_RADII_TABLE UFF", &
330 : default_i_val=use_cambridge_vdw_radii, &
331 : enum_c_vals=s2a("CAMBRIDGE", &
332 : "UFF"), &
333 : enum_desc=s2a("Cambridge Structural Database", &
334 : "Universal Force Field: "// &
335 : "Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)"), &
336 : enum_i_vals=(/use_cambridge_vdw_radii, &
337 : use_uff_vdw_radii/), &
338 18348 : citations=(/Rappe1992/))
339 9174 : CALL section_add_keyword(section, keyword)
340 9174 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_RMAX_SCALE", &
343 : description="IF RMAX or RMAX_KIND keywords are not present, defines the "// &
344 : "maximumn distance a fit point is away from an atom based on "// &
345 : "the formula: rmax(kind) = AUTO_RMAX_SCALE * vdW_radius(kind). "// &
346 : "The van der Waals radiii of the elements are based on data from "// &
347 : "table chosen by AUTO_VDW_RADII_TABLE.", &
348 : usage="AUTO_RMAX_SCALE 60.0", &
349 9174 : default_r_val=100.0_dp)
350 9174 : CALL section_add_keyword(section, keyword)
351 9174 : CALL keyword_release(keyword)
352 :
353 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_RMIN_SCALE", &
354 : description="IF RMIN or RMIN_KIND keywords are not present, defines the "// &
355 : "minimum distance a fit point is away from an atom based on "// &
356 : "the formula: rmin(kind) = AUTO_RMIN_SCALE * vdW_radius(kind). "// &
357 : "The van der Waals radii of the elements are based on data from "// &
358 : "table chosen by AUTO_VDW_RADII_TABLE.", &
359 : usage="AUTO_RMIN_SCALE 1.5", &
360 9174 : default_r_val=1.0_dp)
361 9174 : CALL section_add_keyword(section, keyword)
362 9174 : CALL keyword_release(keyword)
363 :
364 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
365 : description="Specifies the maximum distance a fit point is away from an atom. "// &
366 : "Valid for all atomic kinds for which no RMAX_KIND are specified.", &
367 : usage="RMAX 2.5", &
368 : default_r_val=cp_unit_to_cp2k(value=2.5_dp, unit_str="angstrom"), &
369 9174 : unit_str='angstrom')
370 9174 : CALL section_add_keyword(section, keyword)
371 9174 : CALL keyword_release(keyword)
372 :
373 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
374 : description="Specifies the minimum distance a fit point is away from an atom. "// &
375 : "Valid for all atomic kinds for which no RMIN_KIND are specified.", &
376 : usage="RMIN 2.1", &
377 : default_r_val=cp_unit_to_cp2k(value=2.1_dp, unit_str="angstrom"), &
378 9174 : unit_str='angstrom')
379 9174 : CALL section_add_keyword(section, keyword)
380 9174 : CALL keyword_release(keyword)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, name="RMAX_KIND", &
383 : description="Specifies the maximum distance a fit point is away from an atom "// &
384 : "of a given kind", &
385 : usage="RMAX 2.5 Br", repeats=.TRUE., &
386 9174 : n_var=-1, type_of_var=char_t)
387 9174 : CALL section_add_keyword(section, keyword)
388 9174 : CALL keyword_release(keyword)
389 :
390 : CALL keyword_create(keyword, __LOCATION__, name="RMIN_KIND", &
391 : description="Specifies the minimum distance a fit point is away from an atom "// &
392 : "of a given kind", &
393 : usage="RMIN 2.1 Br", repeats=.TRUE., &
394 9174 : n_var=-1, type_of_var=char_t)
395 9174 : CALL section_add_keyword(section, keyword)
396 9174 : CALL keyword_release(keyword)
397 :
398 9174 : END SUBROUTINE create_sphere_sampling_section
399 :
400 : ! **************************************************************************************************
401 : !> \brief specifies the parameter for sampling the resp fitting points for
402 : !> slab-like periodic systems, i.e. systems that involve surfaces
403 : !> \param section the section to create
404 : !> \author Dorothea Golze
405 : ! **************************************************************************************************
406 9174 : SUBROUTINE create_slab_sampling_section(section)
407 : TYPE(section_type), POINTER :: section
408 :
409 : TYPE(keyword_type), POINTER :: keyword
410 :
411 9174 : CPASSERT(.NOT. ASSOCIATED(section))
412 : CALL section_create(section, __LOCATION__, name="SLAB_SAMPLING", &
413 : description="Specifies the parameter for sampling the RESP fitting "// &
414 : "points for slab-like periodic systems, i.e. systems that "// &
415 : "involve surfaces. This section can only be used with periodic "// &
416 : "Poisson solver and cell. To see, which grid points were "// &
417 : "used, switch on COORD_FIT_POINTS in the PRINT section.", &
418 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
419 :
420 9174 : NULLIFY (keyword)
421 :
422 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
423 : description="Specifies the list of indexes of atoms used to define "// &
424 : "the region for the RESP fitting. The list should "// &
425 : "contain indexes of atoms of the first surface layer.", &
426 : usage="ATOM_LIST 1 2 3 or 1..3", &
427 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
428 9174 : CALL section_add_keyword(section, keyword)
429 9174 : CALL keyword_release(keyword)
430 :
431 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
432 : description="Range where the fitting points are sampled. A range of "// &
433 : "3 to 5 Angstroms means that the fitting points are sampled in the region "// &
434 : "of 3 to 5 Angstroms above the surface which is defined by atom indexes given "// &
435 : "in ATOM_LIST.", &
436 9174 : usage="RANGE <real> <real>", unit_str="angstrom", n_var=2, type_of_var=real_t)
437 9174 : CALL section_add_keyword(section, keyword)
438 9174 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="LENGTH", &
441 : description="Length of the sampling box, i.e. a box of this length and "// &
442 : "the height specified by RANGE is defined above each surface atom given "// &
443 : "in ATOM_LIST. The grid points in the boxes are accepted as fitting point. "// &
444 : "Should be in the range of the nearest neighbour distance (a bit larger to be "// &
445 : "on the safe side). Allows for a refined sampling of grid points in case of "// &
446 : "corrugated surfaces.", &
447 : usage="LENGTH <real> ", unit_str="angstrom", n_var=1, type_of_var=real_t, &
448 9174 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"))
449 9174 : CALL section_add_keyword(section, keyword)
450 9174 : CALL keyword_release(keyword)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="SURF_DIRECTION", &
453 : description="Specifies what above the surface means. Defines the direction.", &
454 : usage="SURF_DIRECTION Z", &
455 : enum_c_vals=s2a("X", "Y", "Z", "-X", "-Y", "-Z"), &
456 : enum_i_vals=(/do_resp_x_dir, do_resp_y_dir, do_resp_z_dir, &
457 : do_resp_minus_x_dir, do_resp_minus_y_dir, do_resp_minus_z_dir/), &
458 : enum_desc=s2a("surface layers are piled up in x-direction", &
459 : "surface layers are piled up in y-direction", &
460 : "surface layers are piled up in z-direction", &
461 : "surface layers are piled up in -x-direction", &
462 : "surface layers are piled up in -y-direction", &
463 : "surface layers are piled up in -z-direction"), &
464 9174 : default_i_val=do_resp_z_dir)
465 9174 : CALL section_add_keyword(section, keyword)
466 9174 : CALL keyword_release(keyword)
467 :
468 9174 : END SUBROUTINE create_slab_sampling_section
469 :
470 : ! **************************************************************************************************
471 : !> \brief create the resp print section
472 : !> \param section the section to create
473 : !> \author Dorothea Golze
474 : ! **************************************************************************************************
475 9174 : SUBROUTINE create_print_resp_section(section)
476 : TYPE(section_type), POINTER :: section
477 :
478 : TYPE(keyword_type), POINTER :: keyword
479 : TYPE(section_type), POINTER :: print_key
480 :
481 9174 : CPASSERT(.NOT. ASSOCIATED(section))
482 9174 : NULLIFY (print_key, keyword)
483 : CALL section_create(section, __LOCATION__, name="print", &
484 : description="Section of possible print options specific for the RESP code.", &
485 9174 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
486 :
487 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
488 : description="Controls the printing of information regarding the run.", &
489 9174 : print_level=low_print_level, filename="__STD_OUT__")
490 9174 : CALL section_add_subsection(section, print_key)
491 9174 : CALL section_release(print_key)
492 :
493 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COORD_FIT_POINTS", &
494 : description="Controls the printing of the coordinates of the "// &
495 : "grid points used for periodic RESP fitting. This section "// &
496 : "is intended to be only used for testing (you can get large files).", &
497 : print_level=high_print_level, add_last=add_last_numeric, &
498 : filename="RESP_FIT_POINTS", &
499 9174 : common_iter_levels=3)
500 9174 : CALL section_add_subsection(section, print_key)
501 9174 : CALL section_release(print_key)
502 :
503 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESP_CHARGES_TO_FILE", &
504 : description="Controls the printing of the RESP charges "// &
505 : "to a file.", &
506 : print_level=high_print_level, add_last=add_last_numeric, &
507 : filename="RESP_CHARGES", &
508 9174 : common_iter_levels=3)
509 9174 : CALL section_add_subsection(section, print_key)
510 9174 : CALL section_release(print_key)
511 :
512 : CALL cp_print_key_section_create(print_key, __LOCATION__, "V_RESP_CUBE", &
513 : description="Controls the printing of the potential generated "// &
514 : "by the RESP CHARGES to a cube file. Prints the relative "// &
515 : "root-mean-square (RRMS) and root-mean-square (RMS) errors.", &
516 : print_level=high_print_level, add_last=add_last_numeric, &
517 : filename="RESP_POTENTIAL", &
518 9174 : common_iter_levels=3)
519 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
520 : description="The stride (X,Y,Z) used to write the cube file "// &
521 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
522 : " 1 number valid for all components.", &
523 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
524 9174 : CALL section_add_keyword(print_key, keyword)
525 9174 : CALL keyword_release(keyword)
526 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
527 : description="append the cube files when they already exist", &
528 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
529 9174 : CALL section_add_keyword(print_key, keyword)
530 9174 : CALL keyword_release(keyword)
531 9174 : CALL section_add_subsection(section, print_key)
532 9174 : CALL section_release(print_key)
533 9174 : END SUBROUTINE create_print_resp_section
534 :
535 : END MODULE input_cp2k_resp
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