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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 2000-2025 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 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 n_keywords=2, n_subsections=2, repeats=.false., citations=(/golze2015/))
71
72 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 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
79 CALL section_add_keyword(section, keyword)
80 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 default_l_val=.true.)
86 CALL section_add_keyword(section, keyword)
87 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 default_l_val=.true., lone_keyword_l_val=.true.)
93 CALL section_add_keyword(section, keyword)
94 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 default_r_val=1.0e-6_dp)
102 CALL section_add_keyword(section, keyword)
103 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 unit_str="angstrom^-2")
112 CALL section_add_keyword(section, keyword)
113 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 citations=(/campana2009/))
130 CALL section_add_keyword(section, keyword)
131 CALL keyword_release(keyword)
132
133 CALL create_constraint_section(subsection)
134 CALL section_add_subsection(section, subsection)
135 CALL section_release(subsection)
136
137 CALL create_restraint_section(subsection)
138 CALL section_add_subsection(section, subsection)
139 CALL section_release(subsection)
140
141 CALL create_sphere_sampling_section(subsection)
142 CALL section_add_subsection(section, subsection)
143 CALL section_release(subsection)
144
145 CALL create_slab_sampling_section(subsection)
146 CALL section_add_subsection(section, subsection)
147 CALL section_release(subsection)
148
149 CALL create_print_resp_section(subsection)
150 CALL section_add_subsection(section, subsection)
151 CALL section_release(subsection)
152
153 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 SUBROUTINE create_constraint_section(section)
161 TYPE(section_type), POINTER :: section
162
163 TYPE(keyword_type), POINTER :: keyword
164
165 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 n_keywords=1, n_subsections=0, repeats=.true.)
171
172 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 n_var=1, default_r_val=0.0_dp)
178 CALL section_add_keyword(section, keyword)
179 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 default_l_val=.false., lone_keyword_l_val=.true.)
188 CALL section_add_keyword(section, keyword)
189 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
195 CALL section_add_keyword(section, keyword)
196 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 type_of_var=real_t, n_var=-1)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 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 SUBROUTINE create_restraint_section(section)
214 TYPE(section_type), POINTER :: section
215
216 TYPE(keyword_type), POINTER :: keyword
217
218 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 n_keywords=1, n_subsections=0, repeats=.true.)
224
225 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 n_var=1, default_r_val=0.0_dp)
231 CALL section_add_keyword(section, keyword)
232 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 n_var=1, default_r_val=0.001_dp)
238 CALL section_add_keyword(section, keyword)
239 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
245 CALL section_add_keyword(section, keyword)
246 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 type_of_var=real_t, n_var=-1)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 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 SUBROUTINE create_sphere_sampling_section(section)
266 TYPE(section_type), POINTER :: section
267
268 TYPE(keyword_type), POINTER :: keyword
269
270 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 n_keywords=1, n_subsections=0, repeats=.false.)
280
281 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 usage="X_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
287 CALL section_add_keyword(section, keyword)
288 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 usage="X_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
294 CALL section_add_keyword(section, keyword)
295 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 usage="Y_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
301 CALL section_add_keyword(section, keyword)
302 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 usage="Y_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
308 CALL section_add_keyword(section, keyword)
309 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 usage="Z_LOW -15.", type_of_var=real_t, n_var=1, unit_str='angstrom')
315 CALL section_add_keyword(section, keyword)
316 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 usage="Z_HI 5.", type_of_var=real_t, n_var=1, unit_str='angstrom')
322 CALL section_add_keyword(section, keyword)
323 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 citations=(/rappe1992/))
339 CALL section_add_keyword(section, keyword)
340 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 default_r_val=100.0_dp)
350 CALL section_add_keyword(section, keyword)
351 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 default_r_val=1.0_dp)
361 CALL section_add_keyword(section, keyword)
362 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 unit_str='angstrom')
370 CALL section_add_keyword(section, keyword)
371 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 unit_str='angstrom')
379 CALL section_add_keyword(section, keyword)
380 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_KIND 2.5 Br", repeats=.true., &
386 n_var=-1, type_of_var=char_t)
387 CALL section_add_keyword(section, keyword)
388 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_KIND 2.1 Br", repeats=.true., &
394 n_var=-1, type_of_var=char_t)
395 CALL section_add_keyword(section, keyword)
396 CALL keyword_release(keyword)
397
398 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 SUBROUTINE create_slab_sampling_section(section)
407 TYPE(section_type), POINTER :: section
408
409 TYPE(keyword_type), POINTER :: keyword
410
411 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 n_keywords=1, n_subsections=0, repeats=.true.)
419
420 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 type_of_var=integer_t, n_var=-1, repeats=.true.)
428 CALL section_add_keyword(section, keyword)
429 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 usage="RANGE <real> <real>", unit_str="angstrom", n_var=2, type_of_var=real_t)
437 CALL section_add_keyword(section, keyword)
438 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 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"))
449 CALL section_add_keyword(section, keyword)
450 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 default_i_val=do_resp_z_dir)
465 CALL section_add_keyword(section, keyword)
466 CALL keyword_release(keyword)
467
468 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 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 cpassert(.NOT. ASSOCIATED(section))
482 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 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 print_level=low_print_level, filename="__STD_OUT__")
490 CALL section_add_subsection(section, print_key)
491 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 common_iter_levels=3)
500 CALL section_add_subsection(section, print_key)
501 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 common_iter_levels=3)
509 CALL section_add_subsection(section, print_key)
510 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 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 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
524 CALL section_add_keyword(print_key, keyword)
525 CALL keyword_release(keyword)
526 CALL keyword_create(keyword, __location__, name="APPEND", &
527 description="append the cube files when they already exist", &
528 default_l_val=.false., lone_keyword_l_val=.true.)
529 CALL section_add_keyword(print_key, keyword)
530 CALL keyword_release(keyword)
531 CALL section_add_subsection(section, print_key)
532 CALL section_release(print_key)
533 END SUBROUTINE create_print_resp_section
534
535END 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:1150
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:1108
input_constants::do_resp_minus_y_dir
integer, parameter, public do_resp_minus_y_dir
Definition input_constants.F:1108
input_constants::do_resp_z_dir
integer, parameter, public do_resp_z_dir
Definition input_constants.F:1108
input_constants::do_resp_minus_z_dir
integer, parameter, public do_resp_minus_z_dir
Definition input_constants.F:1108
input_constants::use_uff_vdw_radii
integer, parameter, public use_uff_vdw_radii
Definition input_constants.F:1108
input_constants::do_resp_y_dir
integer, parameter, public do_resp_y_dir
Definition input_constants.F:1108
input_constants::do_resp_x_dir
integer, parameter, public do_resp_x_dir
Definition input_constants.F:1108
input_constants::use_cambridge_vdw_radii
integer, parameter, public use_cambridge_vdw_radii
Definition input_constants.F:1108
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
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:439
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, 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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102