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input_cp2k_resp.F
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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! **************************************************************************************************
14MODULE 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
49CONTAINS
50
51! **************************************************************************************************
52!> \brief Creates the RESP section
53!> \param section the section to create
54!> \author Joost VandeVondele
55! **************************************************************************************************
56 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 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 n_keywords=2, n_subsections=2, repeats=.false., citations=[golze2015])
72
73 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 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
80 CALL section_add_keyword(section, keyword)
81 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 default_l_val=.true.)
87 CALL section_add_keyword(section, keyword)
88 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 default_l_val=.true., lone_keyword_l_val=.true.)
94 CALL section_add_keyword(section, keyword)
95 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 default_r_val=1.0e-6_dp)
103 CALL section_add_keyword(section, keyword)
104 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 unit_str="angstrom^-2")
113 CALL section_add_keyword(section, keyword)
114 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 citations=[campana2009])
131 CALL section_add_keyword(section, keyword)
132 CALL keyword_release(keyword)
133
134 CALL create_constraint_section(subsection)
135 CALL section_add_subsection(section, subsection)
136 CALL section_release(subsection)
137
138 CALL create_restraint_section(subsection)
139 CALL section_add_subsection(section, subsection)
140 CALL section_release(subsection)
141
142 CALL create_sphere_sampling_section(subsection)
143 CALL section_add_subsection(section, subsection)
144 CALL section_release(subsection)
145
146 CALL create_slab_sampling_section(subsection)
147 CALL section_add_subsection(section, subsection)
148 CALL section_release(subsection)
149
150 CALL create_print_resp_section(subsection)
151 CALL section_add_subsection(section, subsection)
152 CALL section_release(subsection)
153
154 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 SUBROUTINE create_constraint_section(section)
162 TYPE(section_type), POINTER :: section
163
164 TYPE(keyword_type), POINTER :: keyword
165
166 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 n_keywords=1, n_subsections=0, repeats=.true.)
172
173 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 n_var=1, default_r_val=0.0_dp)
179 CALL section_add_keyword(section, keyword)
180 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 default_l_val=.false., lone_keyword_l_val=.true.)
189 CALL section_add_keyword(section, keyword)
190 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
196 CALL section_add_keyword(section, keyword)
197 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 type_of_var=real_t, n_var=-1)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 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 SUBROUTINE create_restraint_section(section)
215 TYPE(section_type), POINTER :: section
216
217 TYPE(keyword_type), POINTER :: keyword
218
219 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 n_keywords=1, n_subsections=0, repeats=.true.)
225
226 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 n_var=1, default_r_val=0.0_dp)
232 CALL section_add_keyword(section, keyword)
233 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 n_var=1, default_r_val=0.001_dp)
239 CALL section_add_keyword(section, keyword)
240 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
246 CALL section_add_keyword(section, keyword)
247 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 type_of_var=real_t, n_var=-1)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 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 SUBROUTINE create_sphere_sampling_section(section)
267 TYPE(section_type), POINTER :: section
268
269 TYPE(keyword_type), POINTER :: keyword
270
271 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 n_keywords=1, n_subsections=0, repeats=.false.)
281
282 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 usage="X_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
288 CALL section_add_keyword(section, keyword)
289 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 usage="X_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
295 CALL section_add_keyword(section, keyword)
296 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 usage="Y_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
302 CALL section_add_keyword(section, keyword)
303 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 usage="Y_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
309 CALL section_add_keyword(section, keyword)
310 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 usage="Z_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
316 CALL section_add_keyword(section, keyword)
317 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 usage="Z_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
323 CALL section_add_keyword(section, keyword)
324 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 citations=[rappe1992])
340 CALL section_add_keyword(section, keyword)
341 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 default_r_val=100.0_dp)
351 CALL section_add_keyword(section, keyword)
352 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 default_r_val=1.0_dp)
362 CALL section_add_keyword(section, keyword)
363 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 unit_str='angstrom')
371 CALL section_add_keyword(section, keyword)
372 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 unit_str='angstrom')
380 CALL section_add_keyword(section, keyword)
381 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 n_var=-1, type_of_var=char_t)
388 CALL section_add_keyword(section, keyword)
389 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 n_var=-1, type_of_var=char_t)
396 CALL section_add_keyword(section, keyword)
397 CALL keyword_release(keyword)
398
399 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 SUBROUTINE create_slab_sampling_section(section)
408 TYPE(section_type), POINTER :: section
409
410 TYPE(keyword_type), POINTER :: keyword
411
412 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 n_keywords=1, n_subsections=0, repeats=.true.)
420
421 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
429 CALL section_add_keyword(section, keyword)
430 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 usage="RANGE <real> <real>", unit_str="angstrom", n_var=2, type_of_var=real_t)
438 CALL section_add_keyword(section, keyword)
439 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 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"))
450 CALL section_add_keyword(section, keyword)
451 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 default_i_val=do_resp_z_dir)
466 CALL section_add_keyword(section, keyword)
467 CALL keyword_release(keyword)
468
469 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 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 cpassert(.NOT. ASSOCIATED(section))
483 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 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 print_level=low_print_level, filename="__STD_OUT__")
491 CALL section_add_subsection(section, print_key)
492 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 common_iter_levels=3)
501 CALL section_add_subsection(section, print_key)
502 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 common_iter_levels=3)
510 CALL section_add_subsection(section, print_key)
511 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 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 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
525 CALL section_add_keyword(print_key, keyword)
526 CALL keyword_release(keyword)
527 CALL keyword_create(keyword, __location__, name="APPEND", &
528 description="append the cube files when they already exist", &
529 default_l_val=.false., lone_keyword_l_val=.true.)
530 CALL section_add_keyword(print_key, keyword)
531 CALL keyword_release(keyword)
532 CALL section_add_subsection(section, print_key)
533 CALL section_release(print_key)
534 END SUBROUTINE create_print_resp_section
535
536END MODULE input_cp2k_resp
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::golze2015
integer, save, public golze2015
Definition bibliography.F:36
bibliography::rappe1992
integer, save, public rappe1992
Definition bibliography.F:36
bibliography::campana2009
integer, save, public campana2009
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_resp_minus_x_dir
integer, parameter, public do_resp_minus_x_dir
Definition input_constants.F:1120
input_constants::do_resp_minus_y_dir
integer, parameter, public do_resp_minus_y_dir
Definition input_constants.F:1120
input_constants::do_resp_z_dir
integer, parameter, public do_resp_z_dir
Definition input_constants.F:1120
input_constants::do_resp_minus_z_dir
integer, parameter, public do_resp_minus_z_dir
Definition input_constants.F:1120
input_constants::use_uff_vdw_radii
integer, parameter, public use_uff_vdw_radii
Definition input_constants.F:1120
input_constants::do_resp_y_dir
integer, parameter, public do_resp_y_dir
Definition input_constants.F:1120
input_constants::do_resp_x_dir
integer, parameter, public do_resp_x_dir
Definition input_constants.F:1120
input_constants::use_cambridge_vdw_radii
integer, parameter, public use_cambridge_vdw_radii
Definition input_constants.F:1120
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_cp2k_resp
function that builds the resp section of the input
Definition input_cp2k_resp.F:14
input_cp2k_resp::create_resp_section
subroutine, public create_resp_section(section)
Creates the RESP section.
Definition input_cp2k_resp.F:57
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:440
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:156
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:511
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:567
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:238
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
input_val_types::integer_t
integer, parameter, public integer_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
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102