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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 2000-2024 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  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 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 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 
535 END MODULE input_cp2k_resp
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::golze2015
integer, save, public golze2015
Definition: bibliography.F:43
bibliography::rappe1992
integer, save, public rappe1992
Definition: bibliography.F:43
bibliography::campana2009
integer, save, public campana2009
Definition: bibliography.F:43
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:1086
input_constants::do_resp_minus_y_dir
integer, parameter, public do_resp_minus_y_dir
Definition: input_constants.F:1086
input_constants::do_resp_z_dir
integer, parameter, public do_resp_z_dir
Definition: input_constants.F:1086
input_constants::do_resp_minus_z_dir
integer, parameter, public do_resp_minus_z_dir
Definition: input_constants.F:1086
input_constants::use_uff_vdw_radii
integer, parameter, public use_uff_vdw_radii
Definition: input_constants.F:1086
input_constants::do_resp_y_dir
integer, parameter, public do_resp_y_dir
Definition: input_constants.F:1086
input_constants::do_resp_x_dir
integer, parameter, public do_resp_x_dir
Definition: input_constants.F:1086
input_constants::use_cambridge_vdw_radii
integer, parameter, public use_cambridge_vdw_radii
Definition: input_constants.F:1086
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:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
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