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input_cp2k_subsys.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 builds the subsystem section of the input
10!> \par History
11!> 10.2005 split input_cp2k [fawzi]
12!> \author teo & fawzi
13! **************************************************************************************************
14MODULE input_cp2k_subsys
15
16 USE bibliography, ONLY: goedecker1996, &
17 guidon2010, &
18 hartwigsen1998, &
19 krack2005, &
20 vandevondele2005a, &
21 vandevondele2007
22 USE cell_types, ONLY: &
23 cell_sym_cubic, cell_sym_hexagonal_gamma_120, cell_sym_hexagonal_gamma_60, &
24 cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, cell_sym_none, cell_sym_orthorhombic, &
25 cell_sym_rhombohedral, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, &
26 cell_sym_tetragonal_bc, cell_sym_triclinic, use_perd_none, use_perd_x, use_perd_xy, &
27 use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z
28 USE cp_output_handling, ONLY: cp_print_key_section_create, debug_print_level, &
29 high_print_level, medium_print_level
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: canonicalize_cell_auto, canonicalize_cell_false, &
32 canonicalize_cell_true, do_add, do_bondparm_covalent, do_bondparm_vdw, &
33 do_cell_cif, do_cell_cp2k, do_cell_xsc, &
34 do_cell_extxyz, do_cell_pdb, &
35 do_conn_amb7, do_conn_g87, do_conn_g96, &
36 do_conn_generate, do_conn_mol_set, do_conn_off, &
37 do_conn_psf, do_conn_psf_u, do_conn_user, &
38 do_coord_cif, do_coord_cp2k, do_coord_crd, &
39 do_coord_g96, do_coord_off, do_coord_pdb, &
40 do_coord_xtl, do_coord_xyz, do_remove, &
41 do_skip_11, do_skip_12, do_skip_13, do_skip_14, &
42 dump_pdb, gaussian
43 USE input_cp2k_colvar, ONLY: create_colvar_section
44 USE input_cp2k_mm, ONLY: create_neighbor_lists_section
45 USE input_keyword_types, ONLY: keyword_create, keyword_release, keyword_type
46 USE input_section_types, ONLY: section_add_keyword, section_add_subsection, &
47 section_create, section_release, section_type
48 USE input_val_types, ONLY: char_t, integer_t, lchar_t, real_t
49 USE kinds, ONLY: dp
50 USE physcon, ONLY: bohr
51 USE string_utilities, ONLY: newline, s2a
52#include "./base/base_uses.f90"
53
54 IMPLICIT NONE
55 PRIVATE
56
57 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
58 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_subsys'
59
60 PUBLIC :: create_subsys_section, &
61 create_cell_section, &
62 create_structure_data_section, &
63 create_rng_section, &
64 create_basis_section
65
66CONTAINS
67
68! **************************************************************************************************
69!> \brief creates the cell section
70!> \param section ...
71!> \param periodic ...
72!> \author Ole Schuett
73! **************************************************************************************************
74 SUBROUTINE create_cell_section(section, periodic)
75 TYPE(section_type), POINTER :: section
76 INTEGER, INTENT(IN), OPTIONAL :: periodic
77
78 TYPE(section_type), POINTER :: subsection
79
80 cpassert(.NOT. ASSOCIATED(section))
81 CALL section_create(section, __location__, "CELL", &
82 description="Input parameters needed to set up the simulation cell. "// &
83 "Simple products and fractions combined with functions of a single "// &
84 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
85 "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available."//newline//newline// &
86 "Cell settings are parsed in the following precedence order:"//newline// &
87 "1. The external file set by CELL_FILE_NAME with a CELL_FILE_FORMAT;"//newline// &
88 "2. The lengths and angles of cell vectors set by ABC and ALPHA_BETA_GAMMA;"//newline// &
89 "3. The vectors set by A, B, C together;"//newline// &
90 "4. If none above exist, the external file set by TOPOLOGY/COORD_FILE_NAME with "// &
91 "suitable TOPOLOGY/COORD_FILE_FORMAT may also be parsed for FORCE_EVAL/SUBSYS/CELL "// &
92 "but not for FORCE_EVAL/QMMM/CELL.")
93 CALL create_cell_section_low(section, periodic)
94
95 NULLIFY (subsection)
96 CALL section_create(subsection, __location__, "CELL_REF", &
97 description="Input parameters needed to set up the reference cell for "// &
98 "FORCE_EVAL/SUBSYS/CELL. This option can be used to keep the FFT grid "// &
99 "fixed while running a cell optimization or NpT molecular dynamics. "// &
100 "Check the &CELL section for further details.")
101 CALL create_cell_section_low(subsection, periodic)
102 CALL section_add_subsection(section, subsection)
103 CALL section_release(subsection)
104
105 END SUBROUTINE create_cell_section
106
107! **************************************************************************************************
108!> \brief populates cell section with keywords
109!> \param section ...
110!> \param periodic ...
111!> \author teo
112! **************************************************************************************************
113 SUBROUTINE create_cell_section_low(section, periodic)
114 TYPE(section_type), POINTER :: section
115 INTEGER, INTENT(IN), OPTIONAL :: periodic
116
117 INTEGER :: my_periodic
118 TYPE(keyword_type), POINTER :: keyword
119
120 my_periodic = use_perd_xyz
121 IF (PRESENT(periodic)) my_periodic = periodic
122
123 NULLIFY (keyword)
124 CALL keyword_create(keyword, __location__, name="A", &
125 description="Specify the Cartesian components for the cell vector A. "// &
126 "This defines the first column of the h matrix. "// &
127 "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
128 usage="A 10.000 0.000 0.000", unit_str="angstrom", &
129 n_var=3, type_of_var=real_t, repeats=.false.)
130 CALL section_add_keyword(section, keyword)
131 CALL keyword_release(keyword)
132
133 CALL keyword_create(keyword, __location__, name="B", &
134 description="Specify the Cartesian components for the cell vector B. "// &
135 "This defines the second column of the h matrix. "// &
136 "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
137 usage="B 0.000 10.000 0.000", unit_str="angstrom", &
138 n_var=3, type_of_var=real_t, repeats=.false.)
139 CALL section_add_keyword(section, keyword)
140 CALL keyword_release(keyword)
141
142 CALL keyword_create(keyword, __location__, name="C", &
143 description="Specify the Cartesian components for the cell vector C. "// &
144 "This defines the third column of the h matrix. "// &
145 "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
146 usage="C 0.000 0.000 10.000", unit_str="angstrom", &
147 n_var=3, type_of_var=real_t, repeats=.false.)
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="ABC", &
152 description="Specify the lengths of the cell vectors A, B, and C, which"// &
153 " defines the diagonal elements of h matrix for an orthorhombic cell."// &
154 " For non-orthorhombic cells it is possible either to specify the angles "// &
155 "ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
156 "A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane. "// &
157 "Ignored if CELL_FILE_NAME is used.", &
158 usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
159 n_var=3, type_of_var=real_t, repeats=.false.)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="ALPHA_BETA_GAMMA", &
164 variants=["ANGLES"], &
165 description="Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
166 "The convention is that A lies along the X-axis, B is in the XY plane. "// &
167 "ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
168 "GAMMA is the angle between A and B.", &
169 usage="ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str="deg", &
170 n_var=3, default_r_vals=[cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
171 cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
172 cp_unit_to_cp2k(value=90.0_dp, unit_str="deg")], &
173 repeats=.false.)
174 CALL section_add_keyword(section, keyword)
175 CALL keyword_release(keyword)
176
177 CALL keyword_create(keyword, __location__, name="CELL_FILE_NAME", &
178 description="The external file from which cell is parsed ", &
179 repeats=.false., usage="CELL_FILE_NAME <CHARACTER>", &
180 type_of_var=lchar_t)
181 CALL section_add_keyword(section, keyword)
182 CALL keyword_release(keyword)
183
184 CALL keyword_create(keyword, __location__, name="CELL_FILE_FORMAT", &
185 description="Format of the external file from which "// &
186 "cell is parsed. If the format specifies a cell by "// &
187 "lengths and angles of three vectors, then a cell "// &
188 "matrix is constructed with the convention that A "// &
189 "lies along the X-axis, B is in the XY plane. ALPHA "// &
190 "is the angle between B and C, BETA is the angle "// &
191 "between A and C, and GAMMA is the angle between A and B.", &
192 usage="CELL_FILE_FORMAT (CP2K|CIF|XSC|EXTXYZ|XYZ|PDB)", &
193 enum_c_vals=s2a("CP2K", "CIF", "XSC", "EXTXYZ", "XYZ", "PDB"), &
194 enum_i_vals=[do_cell_cp2k, do_cell_cif, do_cell_xsc, do_cell_extxyz, do_cell_extxyz, do_cell_pdb], &
195 enum_desc=s2a("Cell info in the CP2K native format", &
196 "Cell info from CIF file (from fields `_cell_length_a` or `_cell.length_a`, etc)", &
197 "Cell info in the XSC format (NAMD)", &
198 "Cell info as `lattice=...` field in the comment line of Extended XYZ format", &
199 "Alias for Extended XYZ", &
200 "Cell info in the `CRYST1` record of PDB format"), &
201 default_i_val=do_cell_cp2k)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="CANONICALIZE", &
206 description="Policy for transforming a general input cell to CP2K's internal "// &
207 "convention that A lies along the X-axis and B is in the XY plane. AUTO preserves "// &
208 "an orientation supplied through explicit cell vectors or a cell file. Cells "// &
209 "specified only through lengths and angles are canonical by construction because "// &
210 "they do not define an orientation. TRUE explicitly requests canonicalization and "// &
211 "transforms supported cell-dependent input. FALSE explicitly preserves a supplied "// &
212 "orientation. During CELL_OPT, this setting controls the physical cell orientation; "// &
213 "the six independent cell-deformation variables use a separate canonical frame.", &
214 usage="CANONICALIZE AUTO", &
215 enum_c_vals=s2a("AUTO", "TRUE", "FALSE", "T", "F", ".TRUE.", ".FALSE."), &
216 enum_i_vals=[canonicalize_cell_auto, canonicalize_cell_true, &
217 canonicalize_cell_false, canonicalize_cell_true, canonicalize_cell_false, &
218 canonicalize_cell_true, canonicalize_cell_false], &
219 enum_desc=s2a("Preserve an explicitly supplied cell orientation", &
220 "Explicitly canonicalize the input cell", &
221 "Explicitly preserve a supplied cell orientation", &
222 "Alias for TRUE", &
223 "Alias for FALSE", &
224 "Alias for TRUE", &
225 "Alias for FALSE"), &
226 default_i_val=canonicalize_cell_auto, lone_keyword_i_val=canonicalize_cell_true)
227 CALL section_add_keyword(section, keyword)
228 CALL keyword_release(keyword)
229
230 CALL keyword_create(keyword, __location__, name="PERIODIC", &
231 description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
232 "Important notice: This applies to the generation of the pair lists as well as to the "// &
233 "application of the PBCs to positions. "// &
234 "See the POISSON section to specify the periodicity used for the electrostatics. "// &
235 "Typically the settings should be the same.", &
236 usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
237 enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
238 enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
239 use_perd_xy, use_perd_xz, use_perd_yz, &
240 use_perd_xyz, use_perd_none], &
241 default_i_val=my_periodic)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create(keyword, __location__, name="MULTIPLE_UNIT_CELL", &
246 description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
247 "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
248 "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
249 "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
250 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
251 CALL section_add_keyword(section, keyword)
252 CALL keyword_release(keyword)
253
254 CALL keyword_create( &
255 keyword, __location__, name="SYMMETRY", &
256 description="Imposes an initial cell symmetry, according to the convention "// &
257 "that A lies along the X-axis, B is in the XY plane. After the "// &
258 "input cell information is parsed, the symmetry is enforced by "// &
259 "reconstructing the cell matrix from lengths and angles of the "// &
260 "cell vectors, taking averages if necessary. This process does "// &
261 "not affect input atomic coordinates; in case a space group is "// &
262 "to be detected and preserved for an optimization task, atomic "// &
263 "coordinates should correspond to cell vectors already obeying "// &
264 "the convention mentioned above.", &
265 usage="SYMMETRY monoclinic", &
266 enum_desc=s2a("No cell symmetry", &
267 "Triclinic (a &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
268 "Monoclinic (a &ne; b &ne; c, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
269 "Monoclinic (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; &ne; 90&deg;)", &
270 "Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
271 "Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
272 "Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
273 "Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
274 "Tetragonal (alias for TETRAGONAL_AB)", &
275 "Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
276 "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
277 "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
278 "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 120&deg;)", &
279 "Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
280 enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
281 "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
282 "HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
283 enum_i_vals=[cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
284 cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
285 cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
286 cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic], &
287 default_i_val=cell_sym_none)
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 END SUBROUTINE create_cell_section_low
292
293! **************************************************************************************************
294!> \brief Creates the random number restart section
295!> \param section the section to create
296!> \author teo
297! **************************************************************************************************
298 SUBROUTINE create_rng_section(section)
299 TYPE(section_type), POINTER :: section
300
301 TYPE(keyword_type), POINTER :: keyword
302
303 cpassert(.NOT. ASSOCIATED(section))
304 CALL section_create(section, __location__, name="RNG_INIT", &
305 description="Information to initialize the parallel random number generator streams", &
306 n_keywords=1, n_subsections=0, repeats=.false.)
307 NULLIFY (keyword)
308
309 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
310 description="Specify an initial RNG stream record", repeats=.true., &
311 usage="{RNG record string}", type_of_var=lchar_t)
312 CALL section_add_keyword(section, keyword)
313 CALL keyword_release(keyword)
314
315 END SUBROUTINE create_rng_section
316
317! **************************************************************************************************
318!> \brief creates the structure of a subsys, i.e. a full set of
319!> atoms+mol+bounds+cell
320!> \param section the section to create
321!> \author fawzi
322! **************************************************************************************************
323 SUBROUTINE create_subsys_section(section)
324 TYPE(section_type), POINTER :: section
325
326 TYPE(keyword_type), POINTER :: keyword
327 TYPE(section_type), POINTER :: subsection
328
329 cpassert(.NOT. ASSOCIATED(section))
330 CALL section_create(section, __location__, name="subsys", &
331 description="a subsystem: coordinates, topology, molecules and cell", &
332 n_keywords=1, n_subsections=9, repeats=.false.)
333
334 NULLIFY (keyword)
335 CALL keyword_create(keyword, __location__, name="SEED", &
336 description="Initial seed for the (pseudo)random number generator for the "// &
337 "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
338 "integer values are expected. A single value is replicated to fill up the "// &
339 "full seed array with 6 numbers.", &
340 n_var=-1, &
341 type_of_var=integer_t, &
342 usage="SEED {INTEGER} .. {INTEGER}", &
343 default_i_vals=[12345])
344 CALL section_add_keyword(section, keyword)
345 CALL keyword_release(keyword)
346
347 NULLIFY (subsection)
348
349 CALL create_rng_section(subsection)
350 CALL section_add_subsection(section, subsection)
351 CALL section_release(subsection)
352
353 CALL create_cell_section(subsection)
354 CALL section_add_subsection(section, subsection)
355 CALL section_release(subsection)
356
357 CALL create_coord_section(subsection)
358 CALL section_add_subsection(section, subsection)
359 CALL section_release(subsection)
360
361 CALL create_velocity_section(subsection)
362 CALL section_add_subsection(section, subsection)
363 CALL section_release(subsection)
364
365 CALL create_kind_section(subsection)
366 CALL section_add_subsection(section, subsection)
367 CALL section_release(subsection)
368
369 CALL create_topology_section(subsection)
370 CALL section_add_subsection(section, subsection)
371 CALL section_release(subsection)
372
373 CALL create_colvar_section(section=subsection)
374 CALL section_add_subsection(section, subsection)
375 CALL section_release(subsection)
376
377 CALL create_multipole_section(subsection)
378 CALL section_add_subsection(section, subsection)
379 CALL section_release(subsection)
380
381 CALL create_shell_coord_section(subsection)
382 CALL section_add_subsection(section, subsection)
383 CALL section_release(subsection)
384
385 CALL create_shell_vel_section(subsection)
386 CALL section_add_subsection(section, subsection)
387 CALL section_release(subsection)
388 CALL create_core_coord_section(subsection)
389 CALL section_add_subsection(section, subsection)
390 CALL section_release(subsection)
391
392 CALL create_core_vel_section(subsection)
393 CALL section_add_subsection(section, subsection)
394 CALL section_release(subsection)
395
396 CALL create_subsys_print_section(subsection)
397 CALL section_add_subsection(section, subsection)
398 CALL section_release(subsection)
399
400 END SUBROUTINE create_subsys_section
401
402! **************************************************************************************************
403!> \brief Creates the subsys print section
404!> \param section the section to create
405!> \author teo
406! **************************************************************************************************
407 SUBROUTINE create_subsys_print_section(section)
408 TYPE(section_type), POINTER :: section
409
410 TYPE(keyword_type), POINTER :: keyword
411 TYPE(section_type), POINTER :: print_key
412
413 NULLIFY (print_key, keyword)
414 cpassert(.NOT. ASSOCIATED(section))
415 CALL section_create(section, __location__, name="print", &
416 description="Controls printings related to the subsys", &
417 n_keywords=0, n_subsections=9, repeats=.false.)
418
419 CALL cp_print_key_section_create(print_key, __location__, "atomic_coordinates", &
420 description="controls the output of the atomic coordinates when setting up the"// &
421 " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
422 " trajectory.", unit_str="angstrom", &
423 print_level=medium_print_level, filename="__STD_OUT__")
424 CALL section_add_subsection(section, print_key)
425 CALL section_release(print_key)
426
427 CALL create_structure_data_section(print_key)
428 CALL section_add_subsection(section, print_key)
429 CALL section_release(print_key)
430
431 CALL cp_print_key_section_create(print_key, __location__, "INTERATOMIC_DISTANCES", &
432 description="Controls the printout of the interatomic distances when setting up the "// &
433 "force environment", unit_str="angstrom", &
434 print_level=debug_print_level, filename="__STD_OUT__")
435 CALL keyword_create(keyword, __location__, name="CHECK_INTERATOMIC_DISTANCES", &
436 description="Minimum allowed distance between two atoms. "// &
437 "A warning is printed, if a smaller interatomic distance is encountered. "// &
438 "The check is disabled for the threshold value 0 which is the default "// &
439 "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
440 "The run is aborted, if an interatomic distance is smaller than the absolute "// &
441 "value of a negative threshold value.", &
442 default_r_val=0.5_dp*bohr, unit_str="angstrom")
443 CALL section_add_keyword(print_key, keyword)
444 CALL keyword_release(keyword)
445 CALL section_add_subsection(section, print_key)
446 CALL section_release(print_key)
447
448 CALL cp_print_key_section_create(print_key, __location__, "topology_info", description= &
449 "controls the printing of information in the topology settings", &
450 print_level=high_print_level, filename="__STD_OUT__")
451 CALL keyword_create(keyword, __location__, name="xtl_info", &
452 description="Prints information when parsing XTL files.", &
453 default_l_val=.false., lone_keyword_l_val=.true.)
454 CALL section_add_keyword(print_key, keyword)
455 CALL keyword_release(keyword)
456 CALL keyword_create(keyword, __location__, name="cif_info", &
457 description="Prints information when parsing CIF files.", &
458 default_l_val=.false., lone_keyword_l_val=.true.)
459 CALL section_add_keyword(print_key, keyword)
460 CALL keyword_release(keyword)
461 CALL keyword_create(keyword, __location__, name="pdb_info", &
462 description="Prints information when parsing PDB files.", &
463 default_l_val=.false., lone_keyword_l_val=.true.)
464 CALL section_add_keyword(print_key, keyword)
465 CALL keyword_release(keyword)
466 CALL keyword_create(keyword, __location__, name="xyz_info", &
467 description="Prints information when parsing XYZ files.", &
468 default_l_val=.false., lone_keyword_l_val=.true.)
469 CALL section_add_keyword(print_key, keyword)
470 CALL keyword_release(keyword)
471 CALL keyword_create(keyword, __location__, name="psf_info", &
472 description="Prints information when parsing PSF files.", &
473 default_l_val=.false., lone_keyword_l_val=.true.)
474 CALL section_add_keyword(print_key, keyword)
475 CALL keyword_release(keyword)
476 CALL keyword_create(keyword, __location__, name="amber_info", &
477 description="Prints information when parsing ABER topology files.", &
478 default_l_val=.false., lone_keyword_l_val=.true.)
479 CALL section_add_keyword(print_key, keyword)
480 CALL keyword_release(keyword)
481 CALL keyword_create(keyword, __location__, name="g96_info", &
482 description="Prints information when parsing G96 files.", &
483 default_l_val=.false., lone_keyword_l_val=.true.)
484 CALL section_add_keyword(print_key, keyword)
485 CALL keyword_release(keyword)
486 CALL keyword_create(keyword, __location__, name="crd_info", &
487 description="Prints information when parsing CRD files.", &
488 default_l_val=.false., lone_keyword_l_val=.true.)
489 CALL section_add_keyword(print_key, keyword)
490 CALL keyword_release(keyword)
491 CALL keyword_create(keyword, __location__, name="gtop_info", &
492 description="Prints information when parsing GROMOS topology files.", &
493 default_l_val=.false., lone_keyword_l_val=.true.)
494 CALL section_add_keyword(print_key, keyword)
495 CALL keyword_release(keyword)
496 CALL keyword_create(keyword, __location__, name="util_info", &
497 description="Prints information regarding topology utilities", &
498 default_l_val=.false., lone_keyword_l_val=.true.)
499 CALL section_add_keyword(print_key, keyword)
500 CALL keyword_release(keyword)
501 CALL keyword_create(keyword, __location__, name="generate_info", &
502 description="Prints information regarding topology generation", &
503 default_l_val=.false., lone_keyword_l_val=.true.)
504 CALL section_add_keyword(print_key, keyword)
505 CALL keyword_release(keyword)
506 CALL section_add_subsection(section, print_key)
507 CALL section_release(print_key)
508
509 CALL cp_print_key_section_create(print_key, __location__, "cell", &
510 description="controls the output of the cell parameters", &
511 print_level=medium_print_level, filename="__STD_OUT__", &
512 unit_str="angstrom")
513 CALL section_add_subsection(section, print_key)
514 CALL section_release(print_key)
515
516 CALL cp_print_key_section_create(print_key, __location__, "kinds", &
517 description="controls the output of information on the kinds", &
518 print_level=medium_print_level, filename="__STD_OUT__")
519 CALL keyword_create(keyword, __location__, name="potential", &
520 description="If the printkey is activated controls the printing of the"// &
521 " fist_potential, gth_potential, sgp_potential or all electron"// &
522 " potential information", &
523 default_l_val=.false., lone_keyword_l_val=.true.)
524 CALL section_add_keyword(print_key, keyword)
525 CALL keyword_release(keyword)
526 CALL keyword_create(keyword, __location__, name="basis_set", &
527 description="If the printkey is activated controls the printing of basis set information", &
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 keyword_create(keyword, __location__, name="se_parameters", &
532 description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
533 default_l_val=.false., lone_keyword_l_val=.true.)
534 CALL section_add_keyword(print_key, keyword)
535 CALL keyword_release(keyword)
536 CALL section_add_subsection(section, print_key)
537 CALL section_release(print_key)
538
539 CALL cp_print_key_section_create(print_key, __location__, "SYMMETRY", &
540 description="controls the output of symmetry information", &
541 print_level=debug_print_level + 1, filename="__STD_OUT__")
542 CALL keyword_create(keyword, __location__, name="MOLECULE", &
543 description="Assume the system is an isolated molecule", &
544 default_l_val=.false., lone_keyword_l_val=.true.)
545 CALL section_add_keyword(print_key, keyword)
546 CALL keyword_release(keyword)
547 CALL keyword_create(keyword, __location__, name="EPS_GEO", &
548 description="Accuracy required for symmetry detection", &
549 default_r_val=1.0e-4_dp)
550 CALL section_add_keyword(print_key, keyword)
551 CALL keyword_release(keyword)
552 CALL keyword_create(keyword, __location__, name="STANDARD_ORIENTATION", &
553 description="Print molecular coordinates in standard orientation", &
554 default_l_val=.false., lone_keyword_l_val=.true.)
555 CALL section_add_keyword(print_key, keyword)
556 CALL keyword_release(keyword)
557 CALL keyword_create(keyword, __location__, name="INERTIA", &
558 description="Print molecular inertia tensor", &
559 default_l_val=.false., lone_keyword_l_val=.true.)
560 CALL section_add_keyword(print_key, keyword)
561 CALL keyword_release(keyword)
562 CALL keyword_create(keyword, __location__, name="SYMMETRY_ELEMENTS", &
563 description="Print symmetry elements", &
564 default_l_val=.false., lone_keyword_l_val=.true.)
565 CALL section_add_keyword(print_key, keyword)
566 CALL keyword_release(keyword)
567 CALL keyword_create(keyword, __location__, name="ALL", &
568 description="Print all symmetry information", &
569 default_l_val=.false., lone_keyword_l_val=.true.)
570 CALL section_add_keyword(print_key, keyword)
571 CALL keyword_release(keyword)
572 CALL keyword_create(keyword, __location__, name="ROTATION_MATRICES", &
573 description="All the rotation matrices of the point group", &
574 default_l_val=.false.)
575 CALL section_add_keyword(print_key, keyword)
576 CALL keyword_release(keyword)
577 CALL keyword_create(keyword, __location__, name="CHECK_SYMMETRY", &
578 description="Check if calculated symmetry has expected value."// &
579 " Use either Schoenfliess or Hermann-Maugin symbols", &
580 default_c_val="NONE")
581 CALL section_add_keyword(print_key, keyword)
582 CALL keyword_release(keyword)
583 CALL section_add_subsection(section, print_key)
584 CALL section_release(print_key)
585
586 CALL cp_print_key_section_create(print_key, __location__, "molecules", &
587 description="controls the output of information on the molecules", &
588 print_level=medium_print_level, filename="__STD_OUT__")
589 CALL section_add_subsection(section, print_key)
590 CALL section_release(print_key)
591
592 CALL cp_print_key_section_create(print_key, __location__, "radii", &
593 description="controls the output of radii information", unit_str="angstrom", &
594 print_level=high_print_level, filename="__STD_OUT__")
595
596 CALL keyword_create(keyword, __location__, name="core_charges_radii", &
597 description="If the printkey is activated controls the printing of the radii of the core charges", &
598 default_l_val=.true., lone_keyword_l_val=.true.)
599 CALL section_add_keyword(print_key, keyword)
600 CALL keyword_release(keyword)
601
602 CALL keyword_create(keyword, __location__, name="pgf_radii", &
603 description="If the printkey is activated controls the printing of the core gaussian radii", &
604 default_l_val=.true., lone_keyword_l_val=.true.)
605 CALL section_add_keyword(print_key, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create(keyword, __location__, name="set_radii", &
609 description="If the printkey is activated controls the printing of the set_radii", &
610 default_l_val=.true., lone_keyword_l_val=.true.)
611 CALL section_add_keyword(print_key, keyword)
612 CALL keyword_release(keyword)
613
614 CALL keyword_create(keyword, __location__, name="kind_radii", &
615 description="If the printkey is activated controls the printing of the kind_radii", &
616 default_l_val=.true., lone_keyword_l_val=.true.)
617 CALL section_add_keyword(print_key, keyword)
618 CALL keyword_release(keyword)
619
620 CALL keyword_create(keyword, __location__, name="core_charge_radii", &
621 description="If the printkey is activated controls the printing of the core_charge_radii", &
622 default_l_val=.true., lone_keyword_l_val=.true.)
623 CALL section_add_keyword(print_key, keyword)
624 CALL keyword_release(keyword)
625
626 CALL keyword_create(keyword, __location__, name="ppl_radii", &
627 description="If the printkey is activated controls the printing of the "// &
628 "pseudo potential local radii", &
629 default_l_val=.true., lone_keyword_l_val=.true.)
630 CALL section_add_keyword(print_key, keyword)
631 CALL keyword_release(keyword)
632
633 CALL keyword_create(keyword, __location__, name="ppnl_radii", &
634 description="If the printkey is activated controls the printing of the "// &
635 "pseudo potential non local radii", &
636 default_l_val=.true., lone_keyword_l_val=.true.)
637 CALL section_add_keyword(print_key, keyword)
638 CALL keyword_release(keyword)
639
640 CALL keyword_create(keyword, __location__, name="gapw_prj_radii", &
641 description="If the printkey is activated controls the printing of the gapw projector radii", &
642 default_l_val=.true., lone_keyword_l_val=.true.)
643 CALL section_add_keyword(print_key, keyword)
644 CALL keyword_release(keyword)
645
646 CALL section_add_subsection(section, print_key)
647 CALL section_release(print_key)
648
649 END SUBROUTINE create_subsys_print_section
650
651! **************************************************************************************************
652!> \brief Creates the multipole section
653!> \param section the section to create
654!> \author teo
655! **************************************************************************************************
656 SUBROUTINE create_multipole_section(section)
657 TYPE(section_type), POINTER :: section
658
659 TYPE(keyword_type), POINTER :: keyword
660 TYPE(section_type), POINTER :: subsection
661
662 cpassert(.NOT. ASSOCIATED(section))
663 CALL section_create(section, __location__, name="multipoles", &
664 description="Specifies the dipoles and quadrupoles for particles.", &
665 n_keywords=1, n_subsections=0, repeats=.false.)
666
667 NULLIFY (keyword, subsection)
668 CALL section_create(subsection, __location__, name="dipoles", &
669 description="Specifies the dipoles of the particles.", &
670 n_keywords=1, n_subsections=0, repeats=.false.)
671 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
672 description="The dipole components for each atom in the format: "// &
673 "$D_x \ D_y \ D_z$", &
674 repeats=.true., usage="{Real} {Real} {Real}", &
675 type_of_var=real_t, n_var=3)
676 CALL section_add_keyword(subsection, keyword)
677 CALL keyword_release(keyword)
678 CALL section_add_subsection(section, subsection)
679 CALL section_release(subsection)
680
681 CALL section_create(subsection, __location__, name="quadrupoles", &
682 description="Specifies the quadrupoles of the particles.", &
683 n_keywords=1, n_subsections=0, repeats=.false.)
684 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
685 description="The quadrupole components for each atom in the format: "// &
686 "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
687 repeats=.true., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
688 type_of_var=real_t, n_var=6)
689 CALL section_add_keyword(subsection, keyword)
690 CALL keyword_release(keyword)
691 CALL section_add_subsection(section, subsection)
692 CALL section_release(subsection)
693
694 END SUBROUTINE create_multipole_section
695
696! **************************************************************************************************
697!> \brief creates structure data section for output.. both subsys (for initialization)
698!> and motion section..
699!> \param print_key ...
700! **************************************************************************************************
701 SUBROUTINE create_structure_data_section(print_key)
702 TYPE(section_type), POINTER :: print_key
703
704 TYPE(keyword_type), POINTER :: keyword
705
706 cpassert(.NOT. ASSOCIATED(print_key))
707
708 NULLIFY (keyword)
709
710 CALL cp_print_key_section_create(print_key, __location__, name="STRUCTURE_DATA", &
711 description="Request the printing of special structure data during a structure "// &
712 "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
713 print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
714
715 CALL keyword_create(keyword, __location__, name="POSITION", variants=["POS"], &
716 description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
717 "by a list of their indices", &
718 usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
719 type_of_var=integer_t)
720 CALL section_add_keyword(print_key, keyword)
721 CALL keyword_release(keyword)
722
723 CALL keyword_create(keyword, __location__, name="POSITION_SCALED", variants=["POS_SCALED"], &
724 description="Print the position vectors in scaled coordinates of the atoms specified "// &
725 "by a list of their indices", &
726 usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
727 type_of_var=integer_t)
728 CALL section_add_keyword(print_key, keyword)
729 CALL keyword_release(keyword)
730
731 CALL keyword_create(keyword, __location__, name="DISTANCE", variants=["DIS"], &
732 description="Print the distance between the atoms a and b specified by their indices", &
733 usage="DISTANCE {integer} {integer}", n_var=2, repeats=.true., &
734 type_of_var=integer_t)
735 CALL section_add_keyword(print_key, keyword)
736 CALL keyword_release(keyword)
737
738 CALL keyword_create(keyword, __location__, name="ANGLE", variants=["ANG"], &
739 description="Print the angle formed by the atoms specified by their indices", &
740 usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.true., &
741 type_of_var=integer_t)
742 CALL section_add_keyword(print_key, keyword)
743 CALL keyword_release(keyword)
744
745 CALL keyword_create(keyword, __location__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
746 description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
747 "the atoms (b,c,d) specified by their indices", &
748 usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
749 repeats=.true., type_of_var=integer_t)
750 CALL section_add_keyword(print_key, keyword)
751 CALL keyword_release(keyword)
752
753 END SUBROUTINE create_structure_data_section
754
755! **************************************************************************************************
756!> \brief Creates the velocity section
757!> \param section the section to create
758!> \author teo
759! **************************************************************************************************
760 SUBROUTINE create_velocity_section(section)
761 TYPE(section_type), POINTER :: section
762
763 TYPE(keyword_type), POINTER :: keyword
764
765 cpassert(.NOT. ASSOCIATED(section))
766 CALL section_create(section, __location__, name="velocity", &
767 description="The velocities for simple systems or "// &
768 "the centroid mode in PI runs, xyz format by default", &
769 n_keywords=1, n_subsections=0, repeats=.false.)
770 NULLIFY (keyword)
771 CALL keyword_create(keyword, __location__, name="PINT_UNIT", &
772 description="Specify the units of measurement for the velocities "// &
773 "(currently works only for the path integral code). "// &
774 "All available CP2K units can be used.", &
775 usage="PINT_UNIT angstrom*au_t^-1", &
776 default_c_val="bohr*au_t^-1")
777 CALL section_add_keyword(section, keyword)
778 CALL keyword_release(keyword)
779
780 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
781 description="The atomic velocities in the format: "// &
782 "$ v_x \ v_y \ v_z$ "// &
783 "The same order as for the atomic coordinates is assumed.", &
784 repeats=.true., usage="{Real} {Real} {Real}", &
785 type_of_var=real_t, n_var=3)
786 CALL section_add_keyword(section, keyword)
787 CALL keyword_release(keyword)
788
789 END SUBROUTINE create_velocity_section
790
791! **************************************************************************************************
792!> \brief Creates the shell velocity section
793!> \param section the section to create
794!> \author teo
795! **************************************************************************************************
796 SUBROUTINE create_shell_vel_section(section)
797 TYPE(section_type), POINTER :: section
798
799 TYPE(keyword_type), POINTER :: keyword
800
801 cpassert(.NOT. ASSOCIATED(section))
802 CALL section_create(section, __location__, name="shell_velocity", &
803 description="The velocities of shells for shell-model potentials, "// &
804 "in xyz format ", &
805 n_keywords=1, n_subsections=0, repeats=.false.)
806 NULLIFY (keyword)
807
808 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
809 description="The shell particle velocities in the format: "// &
810 "$v_x \ v_y \ v_z$ "// &
811 "The same order as for the shell particle coordinates is assumed.", &
812 repeats=.true., usage="{Real} {Real} {Real}", &
813 type_of_var=real_t, n_var=3)
814 CALL section_add_keyword(section, keyword)
815 CALL keyword_release(keyword)
816
817 END SUBROUTINE create_shell_vel_section
818
819! **************************************************************************************************
820!> \brief Creates the shell velocity section
821!> \param section the section to create
822!> \author teo
823! **************************************************************************************************
824 SUBROUTINE create_core_vel_section(section)
825 TYPE(section_type), POINTER :: section
826
827 TYPE(keyword_type), POINTER :: keyword
828
829 cpassert(.NOT. ASSOCIATED(section))
830 CALL section_create(section, __location__, name="core_velocity", &
831 description="The velocities of cores for shell-model potentials, "// &
832 "in xyz format ", &
833 n_keywords=1, n_subsections=0, repeats=.false.)
834 NULLIFY (keyword)
835
836 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
837 description="The core particle velocities in the format: "// &
838 "$v_x \ v_y \ v_z$ "// &
839 "The same order as for the core particle coordinates is assumed.", &
840 repeats=.true., usage="{Real} {Real} {Real}", &
841 type_of_var=real_t, n_var=3)
842 CALL section_add_keyword(section, keyword)
843 CALL keyword_release(keyword)
844
845 END SUBROUTINE create_core_vel_section
846
847! **************************************************************************************************
848!> \brief Creates the &POTENTIAL section
849!> \param section the section to create
850!> \author teo
851! **************************************************************************************************
852 SUBROUTINE create_potential_section(section)
853 TYPE(section_type), POINTER :: section
854
855 TYPE(keyword_type), POINTER :: keyword
856
857 CALL section_create(section, __location__, name="potential", &
858 description="Section used to specify Potentials.", &
859 n_keywords=1, n_subsections=0, repeats=.false.)
860 NULLIFY (keyword)
861 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
862 description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
863 repeats=.true., type_of_var=lchar_t)
864 CALL section_add_keyword(section, keyword)
865 CALL keyword_release(keyword)
866
867 END SUBROUTINE create_potential_section
868
869! **************************************************************************************************
870!> \brief Creates the &KG_POTENTIAL section
871!> \param section the section to create
872!> \author JGH
873! **************************************************************************************************
874 SUBROUTINE create_kgpot_section(section)
875 TYPE(section_type), POINTER :: section
876
877 TYPE(keyword_type), POINTER :: keyword
878
879 CALL section_create(section, __location__, name="kg_potential", &
880 description="Section used to specify KG Potentials.", &
881 n_keywords=1, n_subsections=0, repeats=.false.)
882 NULLIFY (keyword)
883 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
884 description="CP2K KG TNADD Potential Standard Format (TNADD)", &
885 repeats=.true., type_of_var=lchar_t)
886 CALL section_add_keyword(section, keyword)
887 CALL keyword_release(keyword)
888
889 END SUBROUTINE create_kgpot_section
890
891! **************************************************************************************************
892!> \brief Creates the &BASIS section
893!> \param section the section to create
894!> \author teo
895! **************************************************************************************************
896 SUBROUTINE create_basis_section(section)
897 TYPE(section_type), POINTER :: section
898
899 TYPE(keyword_type), POINTER :: keyword
900
901 CALL section_create(section, __location__, name="BASIS", &
902 description="Section used to specify a general basis set for QM calculations.", &
903 n_keywords=1, n_subsections=0, repeats=.true.)
904
905 NULLIFY (keyword)
906
907 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
908 description="The type of basis set defined in this section.", &
909 lone_keyword_c_val="Orbital", &
910 usage="Orbital", default_c_val="Orbital")
911 CALL section_add_keyword(section, keyword)
912 CALL keyword_release(keyword)
913
914 CALL keyword_create( &
915 keyword, __location__, name="_DEFAULT_KEYWORD_", &
916 repeats=.true., type_of_var=lchar_t, &
917 description="CP2K Basis Set Standard Format:"//newline//newline// &
918 "```"//newline// &
919 "Element symbol Name of the basis set Alias names"//newline// &
920 "nset (repeat the following block of lines nset times)"//newline// &
921 "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
922 "a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//newline// &
923 "a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//newline// &
924 " . . . . ."//newline// &
925 " . . . . ."//newline// &
926 " . . . . ."//newline// &
927 "a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//newline// &
928 "a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//newline// &
929 newline// &
930 newline// &
931 "nset : Number of exponent sets"//newline// &
932 "n : Principle quantum number (only for orbital label printing)"//newline// &
933 "lmax : Maximum angular momentum quantum number l"//newline// &
934 "lmin : Minimum angular momentum quantum number l"//newline// &
935 "nshell(l): Number of shells for angular momentum quantum number l"//newline// &
936 "a : Exponent"//newline// &
937 "c : Contraction coefficient"//newline// &
938 "```")
939 CALL section_add_keyword(section, keyword)
940 CALL keyword_release(keyword)
941
942 END SUBROUTINE create_basis_section
943
944! **************************************************************************************************
945!> \brief Creates the &COORD section
946!> \param section the section to create
947!> \author teo
948! **************************************************************************************************
949 SUBROUTINE create_coord_section(section)
950 TYPE(section_type), POINTER :: section
951
952 TYPE(keyword_type), POINTER :: keyword
953
954 cpassert(.NOT. ASSOCIATED(section))
955 CALL section_create(section, __location__, name="coord", &
956 description="The coordinates for simple systems (like small QM cells) "// &
957 "are specified here by default using explicit XYZ coordinates. "// &
958 "Simple products and fractions combined with functions of a single "// &
959 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
960 "More complex systems should be given via an external coordinate "// &
961 "file in the SUBSYS%TOPOLOGY section.", &
962 n_keywords=1, n_subsections=0, repeats=.false.)
963 NULLIFY (keyword)
964 CALL keyword_create(keyword, __location__, name="UNIT", &
965 description='Specify the unit of measurement for the coordinates in input'// &
966 "All available CP2K units can be used.", &
967 usage="UNIT angstrom", default_c_val="angstrom")
968 CALL section_add_keyword(section, keyword)
969 CALL keyword_release(keyword)
970
971 CALL keyword_create(keyword, __location__, name="SCALED", &
972 description='Specify if the coordinates in input are scaled. '// &
973 'When true, the coordinates are given in multiples of the lattice vectors.', &
974 usage="SCALED F", default_l_val=.false., &
975 lone_keyword_l_val=.true.)
976 CALL section_add_keyword(section, keyword)
977 CALL keyword_release(keyword)
978
979 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
980 description="The atomic coordinates in the format:"//newline//newline// &
981 "`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
982 "The `MOLNAME` is optional. If not provided the molecule name "// &
983 "is internally created. All other fields after `MOLNAME` are simply ignored.", &
984 repeats=.true., usage="{{String} {Real} {Real} {Real} {String}}", &
985 type_of_var=lchar_t)
986 CALL section_add_keyword(section, keyword)
987 CALL keyword_release(keyword)
988 END SUBROUTINE create_coord_section
989
990! **************************************************************************************************
991!> \brief Creates the &SHELL_COORD section
992!> \param section the section to create
993!> \author teo
994! **************************************************************************************************
995 SUBROUTINE create_shell_coord_section(section)
996 TYPE(section_type), POINTER :: section
997
998 TYPE(keyword_type), POINTER :: keyword
999
1000 cpassert(.NOT. ASSOCIATED(section))
1001 CALL section_create(section, __location__, name="shell_coord", &
1002 description="The shell coordinates for the shell-model potentials"// &
1003 " xyz format with an additional column for the index of the corresponding particle", &
1004 n_keywords=1, n_subsections=0, repeats=.false.)
1005 NULLIFY (keyword)
1006 CALL keyword_create(keyword, __location__, name="UNIT", &
1007 description='Specify the unit of measurement for the coordinates in input'// &
1008 "All available CP2K units can be used.", &
1009 usage="UNIT angstrom", default_c_val="angstrom")
1010 CALL section_add_keyword(section, keyword)
1011 CALL keyword_release(keyword)
1012
1013 CALL keyword_create(keyword, __location__, name="SCALED", &
1014 description='Specify if the coordinates in input are scaled. '// &
1015 'When true, the coordinates are given in multiples of the lattice vectors.', &
1016 usage="SCALED F", default_l_val=.false., &
1017 lone_keyword_l_val=.true.)
1018 CALL section_add_keyword(section, keyword)
1019 CALL keyword_release(keyword)
1020
1021 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1022 description="The shell particle coordinates in the format:"//newline//newline// &
1023 "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1024 "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
1025 repeats=.true., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1026 type_of_var=lchar_t)
1027 CALL section_add_keyword(section, keyword)
1028 CALL keyword_release(keyword)
1029
1030 END SUBROUTINE create_shell_coord_section
1031
1032! **************************************************************************************************
1033!> \brief Creates the &core_COORD section
1034!> \param section the section to create
1035!> \author teo
1036! **************************************************************************************************
1037 SUBROUTINE create_core_coord_section(section)
1038 TYPE(section_type), POINTER :: section
1039
1040 TYPE(keyword_type), POINTER :: keyword
1041
1042 cpassert(.NOT. ASSOCIATED(section))
1043 CALL section_create(section, __location__, name="core_coord", &
1044 description="The core coordinates for the shell-model potentials"// &
1045 " xyz format with an additional column for the index of the corresponding particle", &
1046 n_keywords=1, n_subsections=0, repeats=.false.)
1047 NULLIFY (keyword)
1048 CALL keyword_create(keyword, __location__, name="UNIT", &
1049 description='Specify the unit of measurement for the coordinates in input'// &
1050 "All available CP2K units can be used.", &
1051 usage="UNIT angstrom", default_c_val="angstrom")
1052 CALL section_add_keyword(section, keyword)
1053 CALL keyword_release(keyword)
1054
1055 CALL keyword_create(keyword, __location__, name="SCALED", &
1056 description='Specify if the coordinates in input are scaled. '// &
1057 'When true, the coordinates are given in multiples of the lattice vectors.', &
1058 usage="SCALED F", default_l_val=.false., &
1059 lone_keyword_l_val=.true.)
1060 CALL section_add_keyword(section, keyword)
1061 CALL keyword_release(keyword)
1062
1063 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1064 description="The core particle coordinates in the format:"//newline//newline// &
1065 "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1066 "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1067 repeats=.true., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1068 type_of_var=lchar_t)
1069 CALL section_add_keyword(section, keyword)
1070 CALL keyword_release(keyword)
1071
1072 END SUBROUTINE create_core_coord_section
1073
1074! **************************************************************************************************
1075!> \brief Creates the QM/MM section
1076!> \param section the section to create
1077!> \author teo
1078! **************************************************************************************************
1079 SUBROUTINE create_kind_section(section)
1080 TYPE(section_type), POINTER :: section
1081
1082 TYPE(keyword_type), POINTER :: keyword
1083 TYPE(section_type), POINTER :: subsection
1084
1085 cpassert(.NOT. ASSOCIATED(section))
1086
1087 CALL section_create(section, __location__, name="KIND", &
1088 description="Defines settings shared by atoms of the same kind, such as basis sets, "// &
1089 "pseudopotentials, all-electron treatment, and atom-centered grids.", &
1090 n_keywords=20, n_subsections=1, repeats=.true.)
1091
1092 NULLIFY (keyword)
1093
1094 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1095 description="The name of the kind described in this section.", &
1096 usage="H", default_c_val="DEFAULT")
1097 CALL section_add_keyword(section, keyword)
1098 CALL keyword_release(keyword)
1099
1100 CALL keyword_create(keyword, __location__, name="BASIS_SET", &
1101 description="Selects a Gaussian basis set for this kind. The default type is ORB and the default "// &
1102 "form is GTO; NONE implies no basis and is meaningful for ghost atoms. Possible values for TYPE are "// &
1103 "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1104 "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1105 "If a value for FORM is given, also TYPE has to be set explicitly.", &
1106 usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=[" ", " ", " "], &
1107 citations=[vandevondele2005a, vandevondele2007], &
1108 repeats=.true., n_var=-1)
1109 CALL section_add_keyword(section, keyword)
1110 CALL keyword_release(keyword)
1111
1112 ! old type basis set input keywords
1113 ! kept for backward compatibility
1114 CALL keyword_create( &
1115 keyword, __location__, name="AUX_BASIS_SET", &
1116 variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
1117 description="The auxiliary basis set (GTO type)", &
1118 usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
1119 n_var=1, &
1120 deprecation_notice="use 'BASIS_SET AUX ...' instead", &
1121 removed=.true.)
1122 CALL section_add_keyword(section, keyword)
1123 CALL keyword_release(keyword)
1124
1125 CALL keyword_create( &
1126 keyword, __location__, name="RI_AUX_BASIS_SET", &
1127 variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
1128 description="The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1129 usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
1130 n_var=1, &
1131 deprecation_notice="Use 'BASIS_SET RI_AUX ...' instead.", &
1132 removed=.true.)
1133 CALL section_add_keyword(section, keyword)
1134 CALL keyword_release(keyword)
1135
1136 CALL keyword_create( &
1137 keyword, __location__, name="LRI_BASIS_SET", &
1138 variants=s2a("LRI_BASIS"), &
1139 description="The local resolution of identity basis set (GTO type)", &
1140 usage="LRI_BASIS_SET", default_c_val=" ", &
1141 n_var=1, &
1142 deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1143 removed=.true.)
1144 CALL section_add_keyword(section, keyword)
1145 CALL keyword_release(keyword)
1146
1147 CALL keyword_create( &
1148 keyword, __location__, name="AUX_FIT_BASIS_SET", &
1149 variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
1150 description="The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1151 usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
1152 citations=[guidon2010], &
1153 n_var=1, &
1154 deprecation_notice="Use 'BASIS_SET AUX_FIT ...' instead.", &
1155 removed=.true.)
1156 CALL section_add_keyword(section, keyword)
1157 CALL keyword_release(keyword)
1158 ! end of old basis set keywords
1159
1160 CALL keyword_create(keyword, __location__, name="ELEC_CONF", &
1161 description="Specifies the electronic configuration used in construction the "// &
1162 "atomic initial guess (see the pseudo potential file for the default values).", &
1163 usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1164 n_var=-1, type_of_var=integer_t)
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="CORE_CORRECTION", &
1169 description="Corrects the effective nuclear charge", &
1170 usage="CORE_CORRECTION 1.0", n_var=1, &
1171 default_r_val=0.0_dp)
1172 CALL section_add_keyword(section, keyword)
1173 CALL keyword_release(keyword)
1174
1175 CALL keyword_create(keyword, __location__, name="MAGNETIZATION", &
1176 description="The magnetization used in the atomic initial guess. "// &
1177 "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1178 usage="MAGNETIZATION 0.5", n_var=1, &
1179 default_r_val=0.0_dp)
1180 CALL section_add_keyword(section, keyword)
1181 CALL keyword_release(keyword)
1182
1183 CALL keyword_create(keyword, __location__, name="ELEMENT", &
1184 variants=["ELEMENT_SYMBOL"], &
1185 description="The element of the actual kind "// &
1186 "(if not given it is inferred from the kind name)", &
1187 usage="ELEMENT O", type_of_var=char_t, n_var=1)
1188 CALL section_add_keyword(section, keyword)
1189 CALL keyword_release(keyword)
1190
1191 CALL keyword_create(keyword, __location__, name="MASS", &
1192 variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
1193 description="The mass of the atom "// &
1194 "(if negative or non present it is inferred from the element symbol)", &
1195 usage="MASS 2.0", type_of_var=real_t, n_var=1)
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
1200 description="The name of the file where to find this kinds pseudopotential."// &
1201 " Default file is specified in DFT section.", &
1202 usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1203 CALL section_add_keyword(section, keyword)
1204 CALL keyword_release(keyword)
1205
1206 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
1207 description="The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1208 deprecation_notice="Use 'POTENTIAL <TYPE> ...' instead.", &
1209 usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1210 CALL section_add_keyword(section, keyword)
1211 CALL keyword_release(keyword)
1212
1213 CALL keyword_create(keyword, __location__, name="POTENTIAL", &
1214 variants=["POT"], &
1215 description= &
1216 "The type (ECP, ALL, GTH, UPS) and name of the "// &
1217 "pseudopotential for the defined kind. Use GTH potentials "// &
1218 "for most GPW calculations, ECP for Gaussian-integral effective core "// &
1219 "potentials, and ALL for all-electron calculations.", &
1220 usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, &
1221 default_c_vals=[" ", " "], &
1222 citations=[goedecker1996, hartwigsen1998, krack2005], n_var=-1)
1223 CALL section_add_keyword(section, keyword)
1224 CALL keyword_release(keyword)
1225
1226 CALL keyword_create(keyword, __location__, name="KG_POTENTIAL_FILE_NAME", &
1227 description="The name of the file where to find this kinds KG potential."// &
1228 " Default file is specified in DFT section.", &
1229 usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1230 CALL section_add_keyword(section, keyword)
1231 CALL keyword_release(keyword)
1232
1233 CALL keyword_create(keyword, __location__, name="KG_POTENTIAL", &
1234 variants=["KG_POT"], &
1235 description="The name of the non-additive atomic kinetic energy potential.", &
1236 usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1237 CALL section_add_keyword(section, keyword)
1238 CALL keyword_release(keyword)
1239
1240 CALL keyword_create(keyword, __location__, name="ECP_SEMI_LOCAL", &
1241 description="Use ECPs in the original semi-local form."// &
1242 " This requires the availability of the corresponding integral library."// &
1243 " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1244 usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.true., lone_keyword_l_val=.true.)
1245 CALL section_add_keyword(section, keyword)
1246 CALL keyword_release(keyword)
1247
1248 CALL keyword_create(keyword, __location__, name="COVALENT_RADIUS", &
1249 description="Use this covalent radius (in Angstrom) for all atoms of "// &
1250 "the atomic kind instead of the internally tabulated default value", &
1251 usage="COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1252 unit_str="angstrom")
1253 CALL section_add_keyword(section, keyword)
1254 CALL keyword_release(keyword)
1255
1256 CALL keyword_create(keyword, __location__, name="VDW_RADIUS", &
1257 description="Use this van der Waals radius (in Angstrom) for all atoms of "// &
1258 "the atomic kind instead of the internally tabulated default value", &
1259 usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1260 CALL section_add_keyword(section, keyword)
1261 CALL keyword_release(keyword)
1262
1263 CALL keyword_create(keyword, __location__, name="HARD_EXP_RADIUS", &
1264 description="The region where the hard density is supposed to be confined"// &
1265 " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1266 usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1267 CALL section_add_keyword(section, keyword)
1268 CALL keyword_release(keyword)
1269
1270 CALL keyword_create(keyword, __location__, name="MAX_RAD_LOCAL", &
1271 description="Max radius for the basis functions used to"// &
1272 " generate the local projectors in GAPW [Bohr]", &
1273 usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1274 CALL section_add_keyword(section, keyword)
1275 CALL keyword_release(keyword)
1276
1277 CALL keyword_create(keyword, __location__, name="RHO0_EXP_RADIUS", &
1278 description="the radius which defines the atomic region where "// &
1279 "the hard compensation density is confined. "// &
1280 "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1281 usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1282 CALL section_add_keyword(section, keyword)
1283 CALL keyword_release(keyword)
1284
1285 CALL keyword_create(keyword, __location__, name="LEBEDEV_GRID", &
1286 description="GAPW: size of the angular Lebedev grid used for "// &
1287 "atom-centered integrations for this kind.", &
1288 usage="LEBEDEV_GRID 40", default_i_val=50)
1289 CALL section_add_keyword(section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 CALL keyword_create(keyword, __location__, name="RADIAL_GRID", &
1293 description="GAPW: number of radial grid points used for atom-centered "// &
1294 "integrations for this kind.", &
1295 usage="RADIAL_GRID 70", default_i_val=50)
1296 CALL section_add_keyword(section, keyword)
1297 CALL keyword_release(keyword)
1298
1299 CALL keyword_create(keyword, __location__, name="MM_RADIUS", &
1300 description="Defines the radius of the electrostatic multipole "// &
1301 "of the atom in Fist. This radius applies to the charge, the "// &
1302 "dipole and the quadrupole. When zero, the atom is treated as "// &
1303 "a point multipole, otherwise it is treated as a Gaussian "// &
1304 "charge distribution with the given radius: "// &
1305 "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1306 "a normalization constant. In the core-shell model, only the "// &
1307 "shell is treated as a Gaussian and the core is always a point "// &
1308 "charge.", &
1309 usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
1310 unit_str="angstrom", n_var=1)
1311 CALL section_add_keyword(section, keyword)
1312 CALL keyword_release(keyword)
1313
1314 CALL keyword_create(keyword, __location__, name="DFTB3_PARAM", &
1315 description="The third order parameter (derivative of hardness) used in "// &
1316 "diagonal DFTB3 correction.", &
1317 usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1318 CALL section_add_keyword(section, keyword)
1319 CALL keyword_release(keyword)
1320
1321 CALL keyword_create(keyword, __location__, name="LMAX_DFTB", &
1322 description="The maximum l-quantum number of the DFTB basis for this kind.", &
1323 usage="LMAX_DFTB 1", default_i_val=-1)
1324 CALL section_add_keyword(section, keyword)
1325 CALL keyword_release(keyword)
1326
1327 CALL keyword_create(keyword, __location__, name="MAO", &
1328 description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1329 usage="MAO 4", default_i_val=-1)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 ! Logicals
1334 CALL keyword_create(keyword, __location__, name="SE_P_ORBITALS_ON_H", &
1335 description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1336 " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1337 " It is ignored in all other cases. ", &
1338 usage="SE_P_ORBITALS_ON_H", default_l_val=.false., lone_keyword_l_val=.true.)
1339 CALL section_add_keyword(section, keyword)
1340 CALL keyword_release(keyword)
1341
1342 CALL keyword_create(keyword, __location__, name="GPW_TYPE", &
1343 description="Force one type to be treated by the GPW scheme,"// &
1344 " whatever are its primitives, even if the GAPW method is used", &
1345 usage="GPW_TYPE", default_l_val=.false., lone_keyword_l_val=.true.)
1346 CALL section_add_keyword(section, keyword)
1347 CALL keyword_release(keyword)
1348
1349 CALL keyword_create(keyword, __location__, &
1350 name="GHOST", &
1351 description="This keyword makes all atoms of this kind "// &
1352 "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1353 "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1354 "or to have a non-interacting particle with BASIS_SET NONE", &
1355 usage="GHOST", &
1356 default_l_val=.false., &
1357 lone_keyword_l_val=.true.)
1358 CALL section_add_keyword(section, keyword)
1359 CALL keyword_release(keyword)
1360
1361 CALL keyword_create(keyword, __location__, &
1362 name="MONOVALENT", &
1363 description="This keyword makes all atoms of this kind monovalent, i.e. with "// &
1364 "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1365 "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1366 usage="MONOVALENT", &
1367 default_l_val=.false., &
1368 lone_keyword_l_val=.true.)
1369 CALL section_add_keyword(section, keyword)
1370 CALL keyword_release(keyword)
1371
1372 CALL keyword_create(keyword, __location__, &
1373 name="FLOATING_BASIS_CENTER", &
1374 description="This keyword makes all atoms of this kind "// &
1375 "floating functions, i.e. without pseudo or nuclear charge"// &
1376 " which are subject to a geometry optimization in the outer SCF.", &
1377 usage="FLOATING_BASIS_CENTER", &
1378 default_l_val=.false., &
1379 lone_keyword_l_val=.true.)
1380 CALL section_add_keyword(section, keyword)
1381 CALL keyword_release(keyword)
1382
1383 CALL keyword_create(keyword, __location__, &
1384 name="NO_OPTIMIZE", &
1385 description="Skip optimization of this type (used in specific basis set or"// &
1386 " potential optimization schemes)", &
1387 usage="NO_OPTIMIZE", &
1388 default_l_val=.false., &
1389 lone_keyword_l_val=.true.)
1390 CALL section_add_keyword(section, keyword)
1391 CALL keyword_release(keyword)
1392
1393 CALL keyword_create(keyword, __location__, name="PAO_BASIS_SIZE", &
1394 description="The block size used for the polarized atomic orbital basis. "// &
1395 "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1396 "below one will disables the PAO method for the given atomic kind. "// &
1397 "By default PAO is disbabled.", default_i_val=0)
1398 CALL section_add_keyword(section, keyword)
1399 CALL keyword_release(keyword)
1400
1401 CALL keyword_create(keyword, __location__, name="PAO_MODEL_FILE", type_of_var=lchar_t, &
1402 description="The filename of the PyTorch model for predicting PAO basis sets.")
1403 CALL section_add_keyword(section, keyword)
1404 CALL keyword_release(keyword)
1405
1406 NULLIFY (subsection)
1407 CALL create_pao_potential_section(subsection)
1408 CALL section_add_subsection(section, subsection)
1409 CALL section_release(subsection)
1410
1411 CALL create_pao_descriptor_section(subsection)
1412 CALL section_add_subsection(section, subsection)
1413 CALL section_release(subsection)
1414
1415 CALL create_basis_section(subsection)
1416 CALL section_add_subsection(section, subsection)
1417 CALL section_release(subsection)
1418
1419 CALL create_potential_section(subsection)
1420 CALL section_add_subsection(section, subsection)
1421 CALL section_release(subsection)
1422
1423 CALL create_kgpot_section(subsection)
1424 CALL section_add_subsection(section, subsection)
1425 CALL section_release(subsection)
1426
1427 CALL create_dft_plus_u_section(subsection)
1428 CALL section_add_subsection(section, subsection)
1429 CALL section_release(subsection)
1430
1431 CALL create_bs_section(subsection)
1432 CALL section_add_subsection(section, subsection)
1433 CALL section_release(subsection)
1434
1435 END SUBROUTINE create_kind_section
1436
1437! **************************************************************************************************
1438!> \brief Creates the PAO_POTENTIAL section
1439!> \param section the section to create
1440!> \author Ole Schuett
1441! **************************************************************************************************
1442 SUBROUTINE create_pao_potential_section(section)
1443 TYPE(section_type), POINTER :: section
1444
1445 TYPE(keyword_type), POINTER :: keyword
1446
1447 cpassert(.NOT. ASSOCIATED(section))
1448 NULLIFY (keyword)
1449
1450 CALL section_create(section, __location__, name="PAO_POTENTIAL", repeats=.true., &
1451 description="Settings of the PAO potentials, which are atomic kind specific.")
1452
1453 CALL keyword_create(keyword, __location__, name="MAXL", &
1454 description="Maximum angular moment of the potential "// &
1455 "(must be an even number).", default_i_val=0)
1456 CALL section_add_keyword(section, keyword)
1457 CALL keyword_release(keyword)
1458
1459 CALL keyword_create(keyword, __location__, name="BETA", &
1460 description="Exponent of the Gaussian potential term.", &
1461 default_r_val=1.0_dp)
1462 CALL section_add_keyword(section, keyword)
1463 CALL keyword_release(keyword)
1464
1465 CALL keyword_create(keyword, __location__, name="WEIGHT", &
1466 description="Weight of Gaussian potential term.", &
1467 default_r_val=1.0_dp)
1468 CALL section_add_keyword(section, keyword)
1469 CALL keyword_release(keyword)
1470
1471 CALL keyword_create(keyword, __location__, name="MAX_PROJECTOR", &
1472 description="Maximum angular moment of the potential's projectors. "// &
1473 "Used only by the GTH parametrization", default_i_val=2)
1474 CALL section_add_keyword(section, keyword)
1475 CALL keyword_release(keyword)
1476
1477 END SUBROUTINE create_pao_potential_section
1478
1479! **************************************************************************************************
1480!> \brief Creates the PAO_DESCRIPTOR section
1481!> \param section the section to create
1482!> \author Ole Schuett
1483! **************************************************************************************************
1484 SUBROUTINE create_pao_descriptor_section(section)
1485 TYPE(section_type), POINTER :: section
1486
1487 TYPE(keyword_type), POINTER :: keyword
1488
1489 cpassert(.NOT. ASSOCIATED(section))
1490 NULLIFY (keyword)
1491
1492 CALL section_create(section, __location__, name="PAO_DESCRIPTOR", repeats=.true., &
1493 description="Settings of the PAO descriptor, which are atomic kind specific.")
1494
1495 CALL keyword_create(keyword, __location__, name="BETA", &
1496 description="Exponent of the Gaussian potential term.", &
1497 default_r_val=1.0_dp)
1498 CALL section_add_keyword(section, keyword)
1499 CALL keyword_release(keyword)
1500
1501 CALL keyword_create(keyword, __location__, name="SCREENING", &
1502 description="Exponent of the Gaussian screening.", &
1503 default_r_val=0.2_dp)
1504 CALL section_add_keyword(section, keyword)
1505 CALL keyword_release(keyword)
1506
1507 CALL keyword_create(keyword, __location__, name="WEIGHT", &
1508 description="Weight of Gaussian potential term.", &
1509 default_r_val=1.0_dp)
1510 CALL section_add_keyword(section, keyword)
1511 CALL keyword_release(keyword)
1512
1513 END SUBROUTINE create_pao_descriptor_section
1514
1515! **************************************************************************************************
1516!> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1517!> different from default in initialization of the density matrix
1518!> it works only with GUESS ATOMIC
1519!> \param section ...
1520!> \date 05.08.2009
1521!> \author MI
1522!> \version 1.0
1523! **************************************************************************************************
1524 SUBROUTINE create_bs_section(section)
1525
1526 TYPE(section_type), POINTER :: section
1527
1528 TYPE(keyword_type), POINTER :: keyword
1529 TYPE(section_type), POINTER :: subsection
1530
1531 cpassert(.NOT. ASSOCIATED(section))
1532
1533 CALL section_create(section, __location__, &
1534 name="BS", &
1535 description="Define the required atomic orbital occupation "// &
1536 "assigned in initialization of the density matrix, by adding or "// &
1537 "subtracting electrons from specific angular momentum channels. "// &
1538 "It works only with GUESS ATOMIC.", &
1539 n_keywords=0, &
1540 n_subsections=2, &
1541 repeats=.false.)
1542
1543 NULLIFY (keyword, subsection)
1544
1545 CALL keyword_create(keyword, __location__, &
1546 name="_SECTION_PARAMETERS_", &
1547 description="controls the activation of the BS section", &
1548 usage="&BS ON", &
1549 default_l_val=.false., &
1550 lone_keyword_l_val=.true.)
1551 CALL section_add_keyword(section, keyword)
1552 CALL keyword_release(keyword)
1553
1554 CALL section_create(subsection, __location__, name="ALPHA", description="alpha spin", &
1555 n_keywords=3, &
1556 n_subsections=0, &
1557 repeats=.false.)
1558
1559 CALL keyword_create(keyword, __location__, &
1560 name="NEL", &
1561 description="Orbital ccupation change per angular momentum quantum number. "// &
1562 "In unrestricted calculations applied to spin alpha.", &
1563 repeats=.false., &
1564 n_var=-1, &
1565 default_i_val=-1, &
1566 usage="NEL 2")
1567 CALL section_add_keyword(subsection, keyword)
1568 CALL keyword_release(keyword)
1569
1570 CALL keyword_create(keyword, __location__, &
1571 name="L", &
1572 variants=["L"], &
1573 description="Angular momentum quantum number of the "// &
1574 "orbitals whose occupation is changed", &
1575 repeats=.false., &
1576 n_var=-1, &
1577 default_i_val=-1, &
1578 usage="L 2")
1579 CALL section_add_keyword(subsection, keyword)
1580 CALL keyword_release(keyword)
1581
1582 CALL keyword_create(keyword, __location__, &
1583 name="N", &
1584 variants=["N"], &
1585 description="Principal quantum number of the "// &
1586 "orbitals whose occupation is changed. "// &
1587 "Default is the first not occupied", &
1588 repeats=.false., &
1589 n_var=-1, &
1590 default_i_val=0, &
1591 usage="N 2")
1592 CALL section_add_keyword(subsection, keyword)
1593 CALL keyword_release(keyword)
1594 CALL section_add_subsection(section, subsection)
1595 CALL section_release(subsection)
1596
1597 CALL section_create(subsection, __location__, name="BETA", description="beta spin", &
1598 n_keywords=3, &
1599 n_subsections=0, &
1600 repeats=.false.)
1601
1602 CALL keyword_create(keyword, __location__, &
1603 name="NEL", &
1604 description="Orbital ccupation change per angular momentum quantum number. "// &
1605 "Applied to spin beta and active only in unrestricted calculations.", &
1606 repeats=.false., &
1607 n_var=-1, &
1608 default_i_val=-1, &
1609 usage="NEL 2")
1610 CALL section_add_keyword(subsection, keyword)
1611 CALL keyword_release(keyword)
1612
1613 CALL keyword_create(keyword, __location__, &
1614 name="L", &
1615 description="Angular momentum quantum number of the "// &
1616 "orbitals of beta spin whose occupation is changed. "// &
1617 "Active only for unrestricted calculations", &
1618 repeats=.false., &
1619 n_var=-1, &
1620 default_i_val=-1, &
1621 usage="L 2")
1622 CALL section_add_keyword(subsection, keyword)
1623 CALL keyword_release(keyword)
1624
1625 CALL keyword_create(keyword, __location__, &
1626 name="N", &
1627 description="Principal quantum number of the "// &
1628 "orbitals of beta spin whose occupation is changed. "// &
1629 "Default is the first not occupied. "// &
1630 "Active only for unrestricted calculations", &
1631 repeats=.false., &
1632 n_var=-1, &
1633 default_i_val=0, &
1634 usage="N 2")
1635 CALL section_add_keyword(subsection, keyword)
1636 CALL keyword_release(keyword)
1637
1638 CALL section_add_subsection(section, subsection)
1639 CALL section_release(subsection)
1640
1641 END SUBROUTINE create_bs_section
1642
1643! **************************************************************************************************
1644!> \brief Create the topology section for FIST.. and the base is running running...
1645!> Contains all information regarding topology to be read in input file..
1646!> \param section the section to create
1647!> \author teo
1648! **************************************************************************************************
1649 SUBROUTINE create_topology_section(section)
1650 TYPE(section_type), POINTER :: section
1651
1652 TYPE(keyword_type), POINTER :: keyword
1653 TYPE(section_type), POINTER :: print_key, subsection
1654
1655 cpassert(.NOT. ASSOCIATED(section))
1656 CALL section_create(section, __location__, name="TOPOLOGY", &
1657 description="Section specifying information regarding how to handle the topology"// &
1658 " for classical runs.", &
1659 n_keywords=5, n_subsections=0, repeats=.false.)
1660
1661 NULLIFY (keyword, print_key)
1662 ! Logical
1663 CALL keyword_create(keyword, __location__, name="USE_ELEMENT_AS_KIND", &
1664 description="Kinds are generated according to the element name."// &
1665 " Default=True for SE and TB methods.", &
1666 usage="USE_ELEMENT_AS_KIND logical", &
1667 default_l_val=.false., lone_keyword_l_val=.true.)
1668 CALL section_add_keyword(section, keyword)
1669 CALL keyword_release(keyword)
1670
1671 CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1672 variants=["CHARGE_O"], &
1673 description="Read MM charges from the OCCUP field of PDB file.", &
1674 usage="CHARGE_OCCUP logical", &
1675 default_l_val=.false., lone_keyword_l_val=.true.)
1676 CALL section_add_keyword(section, keyword)
1677 CALL keyword_release(keyword)
1678
1679 CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1680 variants=["CHARGE_B"], &
1681 description="Read MM charges from the BETA field of PDB file.", &
1682 usage="CHARGE_BETA logical", &
1683 default_l_val=.false., lone_keyword_l_val=.true.)
1684 CALL section_add_keyword(section, keyword)
1685 CALL keyword_release(keyword)
1686
1687 CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1688 description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1689 " No limitations of number of digits.", &
1690 usage="CHARGE_EXTENDED logical", &
1691 default_l_val=.false., lone_keyword_l_val=.true.)
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694
1695 CALL keyword_create(keyword, __location__, name="PARA_RES", &
1696 description="For a protein, each residue is now considered a molecule", &
1697 usage="PARA_RES logical", &
1698 default_l_val=.true., lone_keyword_l_val=.true.)
1699 CALL section_add_keyword(section, keyword)
1700 CALL keyword_release(keyword)
1701
1702 CALL keyword_create(keyword, __location__, name="MOL_CHECK", &
1703 description="Check molecules have the same number of atom and names.", &
1704 usage="MOL_CHECK logical", &
1705 default_l_val=.true., lone_keyword_l_val=.true.)
1706 CALL section_add_keyword(section, keyword)
1707 CALL keyword_release(keyword)
1708
1709 CALL keyword_create(keyword, __location__, name="USE_G96_VELOCITY", &
1710 description="Use the velocities in the G96 coordinate files as the starting velocity", &
1711 usage="USE_G96_VELOCITY logical", &
1712 default_l_val=.false., lone_keyword_l_val=.true.)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 ! Character
1717 CALL keyword_create(keyword, __location__, name="COORD_FILE_NAME", &
1718 variants=s2a("COORD_FILE"), &
1719 description="Specifies the filename that contains coordinates. "// &
1720 "In case the CELL section is not set explicitly but this file "// &
1721 "contains cell information, including CIF, PDB and (Extended) XYZ "// &
1722 "formats, this file is also parsed for setting up the simulation cell.", &
1723 usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1724 CALL section_add_keyword(section, keyword)
1725 CALL keyword_release(keyword)
1726
1727 CALL keyword_create(keyword, __location__, name="COORD_FILE_FORMAT", &
1728 variants=s2a("COORDINATE"), &
1729 description="Set up the way in which coordinates will be read.", &
1730 usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1731 enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1732 enum_i_vals=[do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1733 do_coord_cif, do_coord_xtl, do_coord_cp2k], &
1734 enum_desc=s2a( &
1735 "Coordinates read in the &COORD section of the input file", &
1736 "Coordinates provided through a PDB file format", &
1737 "Coordinates provided through an XYZ file format", &
1738 "Coordinates provided through a GROMOS96 file format", &
1739 "Coordinates provided through an AMBER file format", &
1740 "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1741 "Coordinates provided through a XTL (MSI native) file format", &
1742 "Read the coordinates in CP2K &COORD section format from an external file. "// &
1743 "NOTE: This file will be overwritten with the latest coordinates."), &
1744 default_i_val=do_coord_off)
1745 CALL section_add_keyword(section, keyword)
1746 CALL keyword_release(keyword)
1747
1748 CALL keyword_create(keyword, __location__, name="NUMBER_OF_ATOMS", &
1749 variants=s2a("NATOMS", "NATOM"), &
1750 description="Optionally define the number of atoms read from an external file "// &
1751 "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1752 repeats=.false., &
1753 n_var=1, &
1754 type_of_var=integer_t, &
1755 default_i_val=-1, &
1756 usage="NATOMS 768000")
1757 CALL section_add_keyword(section, keyword)
1758 CALL keyword_release(keyword)
1759
1760 CALL connectivity_framework(section, do_conn_generate)
1761
1762 CALL keyword_create(keyword, __location__, name="DISABLE_EXCLUSION_LISTS", &
1763 description="Do not build any exclusion lists.", &
1764 usage="DISABLE_EXCLUSION_LISTS", &
1765 default_l_val=.false., lone_keyword_l_val=.true.)
1766 CALL section_add_keyword(section, keyword)
1767 CALL keyword_release(keyword)
1768
1769 CALL keyword_create(keyword, __location__, name="EXCLUDE_VDW", &
1770 description="Specifies which kind of Van der Waals interaction to skip.", &
1771 usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1772 enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1773 enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1774 default_i_val=do_skip_13)
1775 CALL section_add_keyword(section, keyword)
1776 CALL keyword_release(keyword)
1777
1778 CALL keyword_create(keyword, __location__, name="EXCLUDE_EI", &
1779 description="Specifies which kind of Electrostatic interaction to skip.", &
1780 usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1781 enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1782 enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1783 default_i_val=do_skip_13)
1784 CALL section_add_keyword(section, keyword)
1785 CALL keyword_release(keyword)
1786
1787 CALL keyword_create(keyword, __location__, name="AUTOGEN_EXCLUDE_LISTS", &
1788 description="When True, the exclude lists are solely based on"// &
1789 " the bond data in the topology. The (minimal)"// &
1790 " number of bonds between two atoms is used to"// &
1791 " determine if the atom pair is added to an"// &
1792 " exclusion list. When False, 1-2 exclusion is based"// &
1793 " on bonds in the topology, 1-3 exclusion is based"// &
1794 " on bonds and bends in the topology, 1-4 exclusion"// &
1795 " is based on bonds, bends and dihedrals in the"// &
1796 " topology. This implies that a missing dihedral in"// &
1797 " the topology will cause the corresponding 1-4 pair"// &
1798 " not to be in the exclusion list, in case 1-4"// &
1799 " exclusion is requested for VDW or EI interactions.", &
1800 usage="AUTOGEN_EXCLUDE_LISTS logical", &
1801 default_l_val=.false., lone_keyword_l_val=.true.)
1802 CALL section_add_keyword(section, keyword)
1803 CALL keyword_release(keyword)
1804
1805 CALL keyword_create( &
1806 keyword, __location__, name="MULTIPLE_UNIT_CELL", &
1807 description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1808 "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1809 "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1810 "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1811 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
1812 CALL section_add_keyword(section, keyword)
1813 CALL keyword_release(keyword)
1814
1815 CALL keyword_create(keyword, __location__, name="MEMORY_PROGRESSION_FACTOR", &
1816 description="This keyword is quite technical and should normally not be changed by the user. It "// &
1817 "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1818 "memory used once the topology is built.", &
1819 n_var=1, default_r_val=1.2_dp, repeats=.false.)
1820 CALL section_add_keyword(section, keyword)
1821 CALL keyword_release(keyword)
1822
1823 CALL cp_print_key_section_create(print_key, __location__, "DUMP_PDB", &
1824 description="controls the dumping of the PDB at the starting geometry", &
1825 print_level=debug_print_level, filename="dump")
1826 CALL section_add_subsection(section, print_key)
1827
1828 CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1829 variants=["CHARGE_O"], &
1830 description="Write the MM charges to the OCCUP field of the PDB file", &
1831 usage="CHARGE_OCCUP logical", &
1832 default_l_val=.false., lone_keyword_l_val=.true.)
1833 CALL section_add_keyword(print_key, keyword)
1834 CALL keyword_release(keyword)
1835
1836 CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1837 variants=["CHARGE_B"], &
1838 description="Write the MM charges to the BETA field of the PDB file", &
1839 usage="CHARGE_BETA logical", &
1840 default_l_val=.false., lone_keyword_l_val=.true.)
1841 CALL section_add_keyword(print_key, keyword)
1842 CALL keyword_release(keyword)
1843
1844 CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1845 description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1846 usage="CHARGE_EXTENDED logical", &
1847 default_l_val=.false., lone_keyword_l_val=.true.)
1848 CALL section_add_keyword(print_key, keyword)
1849 CALL keyword_release(keyword)
1850
1851 CALL section_release(print_key)
1852
1853 CALL cp_print_key_section_create(print_key, __location__, "DUMP_PSF", &
1854 description="controls the dumping of the PSF connectivity", &
1855 print_level=debug_print_level, filename="dump")
1856 CALL section_add_subsection(section, print_key)
1857 CALL section_release(print_key)
1858
1859 NULLIFY (subsection)
1860 CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1861 CALL section_add_subsection(section, subsection)
1862 CALL section_release(subsection)
1863
1864 CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1865 CALL section_add_subsection(section, subsection)
1866 CALL section_release(subsection)
1867
1868 CALL create_center_section(subsection)
1869 CALL section_add_subsection(section, subsection)
1870 CALL section_release(subsection)
1871
1872 CALL create_generate_section(subsection)
1873 CALL section_add_subsection(section, subsection)
1874 CALL section_release(subsection)
1875
1876 CALL create_molset_section(subsection)
1877 CALL section_add_subsection(section, subsection)
1878 CALL section_release(subsection)
1879
1880 CALL create_fragments_section(subsection)
1881 CALL section_add_subsection(section, subsection)
1882 CALL section_release(subsection)
1883
1884 END SUBROUTINE create_topology_section
1885
1886! **************************************************************************************************
1887!> \brief Setup a list of fine exclusion elements
1888!> \param section the section to create
1889!> \param header ...
1890!> \author Teodoro Laino [tlaino] - 12.2009
1891! **************************************************************************************************
1892 SUBROUTINE create_exclude_list_section(section, header)
1893 TYPE(section_type), POINTER :: section
1894 CHARACTER(LEN=*), INTENT(IN) :: header
1895
1896 TYPE(keyword_type), POINTER :: keyword
1897
1898 cpassert(.NOT. ASSOCIATED(section))
1899 NULLIFY (keyword)
1900 CALL section_create(section, __location__, trim(header), &
1901 description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1902 "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1903 "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1904 "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1905 "interactions. ", &
1906 n_keywords=1, n_subsections=0, repeats=.false.)
1907
1908 CALL keyword_create(keyword, __location__, name="BOND", &
1909 description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1910 usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1911 n_var=2)
1912 CALL section_add_keyword(section, keyword)
1913 CALL keyword_release(keyword)
1914 END SUBROUTINE create_exclude_list_section
1915
1916! **************************************************************************************************
1917!> \brief Specify keywords used to center molecule in the box
1918!> \param section the section to create
1919!> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1920! **************************************************************************************************
1921 SUBROUTINE create_center_section(section)
1922 TYPE(section_type), POINTER :: section
1923
1924 TYPE(keyword_type), POINTER :: keyword
1925
1926 cpassert(.NOT. ASSOCIATED(section))
1927 NULLIFY (keyword)
1928 CALL section_create(section, __location__, "CENTER_COORDINATES", &
1929 description="Allows centering the coordinates of the system in the box. "// &
1930 "The centering point can be defined by the user.", &
1931 n_keywords=1, n_subsections=0, repeats=.false.)
1932
1933 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1934 description="Controls the activation of the centering method", &
1935 usage="&CENTER_COORDINATES T", &
1936 default_l_val=.false., &
1937 lone_keyword_l_val=.true.)
1938 CALL section_add_keyword(section, keyword)
1939 CALL keyword_release(keyword)
1940
1941 CALL keyword_create(keyword, __location__, name="CENTER_POINT", &
1942 description="Specify the point used for centering the coordinates. Default is to "// &
1943 "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1944 repeats=.false.)
1945 CALL section_add_keyword(section, keyword)
1946 CALL keyword_release(keyword)
1947 END SUBROUTINE create_center_section
1948
1949! **************************************************************************************************
1950!> \brief Specify keywords used to setup several fragments
1951!> \param section the section to create
1952! **************************************************************************************************
1953 SUBROUTINE create_fragments_section(section)
1954 TYPE(section_type), POINTER :: section
1955
1956 TYPE(keyword_type), POINTER :: keyword
1957 TYPE(section_type), POINTER :: subsection, subsubsection
1958
1959 cpassert(.NOT. ASSOCIATED(section))
1960 NULLIFY (keyword, subsection, subsubsection)
1961 CALL section_create(section, __location__, name="FRAGMENTS", &
1962 description="Specify the fragments of a full system.", &
1963 n_keywords=1, n_subsections=0, repeats=.false.)
1964
1965 CALL section_create(subsection, __location__, name="FRAGMENT", &
1966 description="Specify information about the fragments.", &
1967 n_keywords=1, n_subsections=0, repeats=.true.)
1968
1969 CALL keyword_create(keyword, __location__, &
1970 name="FRAG_RANGE", &
1971 variants=s2a("RANGE"), &
1972 description="Defines fragments. This keyword can be repeated.", &
1973 repeats=.false., &
1974 n_var=-1, &
1975 type_of_var=integer_t, &
1976 usage="FRAG_RANGE 1 5")
1977 CALL section_add_keyword(subsection, keyword)
1978 CALL keyword_release(keyword)
1979
1980 CALL section_add_subsection(section, subsection)
1981 CALL section_release(subsection)
1982
1983 END SUBROUTINE create_fragments_section
1984
1985! **************************************************************************************************
1986!> \brief Specify keywords used to setup several molecules with few connectivity files
1987!> \param section the section to create
1988!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1989! **************************************************************************************************
1990 SUBROUTINE create_molset_section(section)
1991 TYPE(section_type), POINTER :: section
1992
1993 TYPE(keyword_type), POINTER :: keyword
1994 TYPE(section_type), POINTER :: subsection, subsubsection
1995
1996 cpassert(.NOT. ASSOCIATED(section))
1997 NULLIFY (keyword, subsection, subsubsection)
1998 CALL section_create(section, __location__, name="MOL_SET", &
1999 description="Specify the connectivity of a full system specifying the connectivity"// &
2000 " of the fragments of the system.", &
2001 n_keywords=2, n_subsections=0, repeats=.false.)
2002
2003 ! MOLECULES
2004 CALL section_create(subsection, __location__, name="MOLECULE", &
2005 description="Specify information about the connectivity of single molecules", &
2006 n_keywords=2, n_subsections=0, repeats=.true.)
2007
2008 CALL keyword_create(keyword, __location__, name="NMOL", &
2009 description="number of molecules ", &
2010 usage="NMOL {integer}", default_i_val=1)
2011 CALL section_add_keyword(subsection, keyword)
2012 CALL keyword_release(keyword)
2013
2014 CALL connectivity_framework(subsection, do_conn_psf)
2015 CALL section_add_subsection(section, subsection)
2016 CALL section_release(subsection)
2017
2018 ! MERGE MOLECULES
2019 CALL section_create(subsection, __location__, name="MERGE_MOLECULES", &
2020 description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
2021 " between the two or more molecules defined with independent connectivity.", &
2022 n_keywords=2, n_subsections=0, repeats=.false.)
2023
2024 CALL section_create(subsubsection, __location__, name="bonds", &
2025 description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.false.)
2026 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2027 description="Two integer indexes per line defining the new bond."// &
2028 " Indexes must be relative to the full system and not to the single molecules", &
2029 repeats=.true., &
2030 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
2031 CALL section_add_keyword(subsubsection, keyword)
2032 CALL keyword_release(keyword)
2033 CALL section_add_subsection(subsection, subsubsection)
2034 CALL section_release(subsubsection)
2035
2036 CALL section_create(subsubsection, __location__, name="angles", &
2037 description="Defines new angles", n_keywords=2, n_subsections=0, &
2038 repeats=.false.)
2039 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2040 description="Three integer indexes per line defining the new angle"// &
2041 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
2042 usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
2043 CALL section_add_keyword(subsubsection, keyword)
2044 CALL keyword_release(keyword)
2045 CALL section_add_subsection(subsection, subsubsection)
2046 CALL section_release(subsubsection)
2047
2048 CALL section_create(subsubsection, __location__, name="torsions", &
2049 description="Defines new torsions", n_keywords=2, n_subsections=0, &
2050 repeats=.false.)
2051 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2052 description="Four integer indexes per line defining the new torsion"// &
2053 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
2054 usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
2055 CALL section_add_keyword(subsubsection, keyword)
2056 CALL keyword_release(keyword)
2057 CALL section_add_subsection(subsection, subsubsection)
2058 CALL section_release(subsubsection)
2059
2060 CALL section_create(subsubsection, __location__, name="impropers", &
2061 description="Defines new impropers", n_keywords=2, n_subsections=0, &
2062 repeats=.false.)
2063 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2064 description="Four integer indexes per line defining the new improper"// &
2065 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
2066 usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
2067 CALL section_add_keyword(subsubsection, keyword)
2068 CALL keyword_release(keyword)
2069 CALL section_add_subsection(subsection, subsubsection)
2070 CALL section_release(subsubsection)
2071
2072 CALL section_add_subsection(section, subsection)
2073 CALL section_release(subsection)
2074
2075 END SUBROUTINE create_molset_section
2076
2077! **************************************************************************************************
2078!> \brief Specify keywords used to generate connectivity
2079!> \param section the section to create
2080!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
2081! **************************************************************************************************
2082 SUBROUTINE create_generate_section(section)
2083 TYPE(section_type), POINTER :: section
2084
2085 TYPE(keyword_type), POINTER :: keyword
2086 TYPE(section_type), POINTER :: subsection
2087
2088 cpassert(.NOT. ASSOCIATED(section))
2089 NULLIFY (keyword, subsection)
2090 CALL section_create(section, __location__, name="GENERATE", &
2091 description="Setup of keywords controlling the generation of the connectivity", &
2092 n_keywords=2, n_subsections=0, repeats=.true.)
2093
2094 CALL keyword_create(keyword, __location__, name="REORDER", &
2095 description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
2096 usage="REORDER <LOGICAL>", &
2097 default_l_val=.false., lone_keyword_l_val=.true.)
2098 CALL section_add_keyword(section, keyword)
2099 CALL keyword_release(keyword)
2100
2101 CALL keyword_create(keyword, __location__, name="CREATE_MOLECULES", &
2102 description="Create molecules names and definition. Can be used to override the"// &
2103 " molecules specifications of a possible input connectivity or to create molecules"// &
2104 " specifications for file types as XYZ, missing of molecules definitions.", &
2105 usage="CREATE_MOLECULES <LOGICAL>", &
2106 default_l_val=.false., lone_keyword_l_val=.true.)
2107 CALL section_add_keyword(section, keyword)
2108 CALL keyword_release(keyword)
2109
2110 CALL keyword_create(keyword, __location__, name="BONDPARM", &
2111 description="Used in conjunction with BONDPARM_FACTOR to "// &
2112 "help determine wheather there is bonding "// &
2113 "between two atoms based on a distance criteria. "// &
2114 "Can use covalent radii information or VDW radii information", &
2115 usage="BONDPARM (COVALENT||VDW)", &
2116 enum_c_vals=s2a("COVALENT", "VDW"), &
2117 enum_i_vals=[do_bondparm_covalent, do_bondparm_vdw], &
2118 default_i_val=do_bondparm_covalent)
2119 CALL section_add_keyword(section, keyword)
2120 CALL keyword_release(keyword)
2121
2122 CALL keyword_create(keyword, __location__, name="BONDPARM_FACTOR", &
2123 description="Used in conjunction with BONDPARM to help "// &
2124 "determine wheather there is bonding between "// &
2125 "two atoms based on a distance criteria.", &
2126 usage="bondparm_factor {real}", default_r_val=1.1_dp)
2127 CALL section_add_keyword(section, keyword)
2128 CALL keyword_release(keyword)
2129
2130 CALL keyword_create(keyword, __location__, name="BONDLENGTH_MAX", &
2131 description="Maximum distance to generate neighbor lists to build connectivity", &
2132 usage="BONDLENGTH_MAX <real>", &
2133 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2134 unit_str="angstrom")
2135 CALL section_add_keyword(section, keyword)
2136 CALL keyword_release(keyword)
2137
2138 CALL keyword_create(keyword, __location__, name="BONDLENGTH_MIN", &
2139 description="Minimum distance to generate neighbor lists to build connectivity", &
2140 usage="BONDLENGTH_MIN <real>", &
2141 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2142 unit_str="angstrom")
2143 CALL section_add_keyword(section, keyword)
2144 CALL keyword_release(keyword)
2145
2146 ! BONDS
2147 CALL section_create(subsection, __location__, name="BOND", &
2148 description="Section used to add/remove bonds in the connectivity."// &
2149 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2150 n_keywords=1, n_subsections=0, repeats=.true.)
2151
2152 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2153 description="controls the activation of the bond", &
2154 usage="&BOND (ADD|REMOVE)", &
2155 enum_c_vals=s2a("ADD", "REMOVE"), &
2156 enum_i_vals=[do_add, do_remove], &
2157 default_i_val=do_add)
2158 CALL section_add_keyword(subsection, keyword)
2159 CALL keyword_release(keyword)
2160
2161 CALL keyword_create(keyword, __location__, name="ATOMS", &
2162 description="Specifies two atomic index united by a covalent bond", &
2163 usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2164 repeats=.true.)
2165 CALL section_add_keyword(subsection, keyword)
2166 CALL keyword_release(keyword)
2167
2168 CALL section_add_subsection(section, subsection)
2169 CALL section_release(subsection)
2170
2171 ! ANGLES
2172 CALL section_create(subsection, __location__, name="ANGLE", &
2173 description="Section used to add/remove angles in the connectivity."// &
2174 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2175 n_keywords=1, n_subsections=0, repeats=.true.)
2176
2177 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2178 description="controls the activation of the bond", &
2179 usage="&ANGLE (ADD|REMOVE)", &
2180 enum_c_vals=s2a("ADD", "REMOVE"), &
2181 enum_i_vals=[do_add, do_remove], &
2182 default_i_val=do_add)
2183 CALL section_add_keyword(subsection, keyword)
2184 CALL keyword_release(keyword)
2185
2186 CALL keyword_create(keyword, __location__, name="ATOMS", &
2187 description="Specifies two atomic index united by a covalent bond", &
2188 usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2189 repeats=.true.)
2190 CALL section_add_keyword(subsection, keyword)
2191 CALL keyword_release(keyword)
2192
2193 CALL section_add_subsection(section, subsection)
2194 CALL section_release(subsection)
2195
2196 ! TORSIONS
2197 CALL section_create(subsection, __location__, name="TORSION", &
2198 description="Section used to add/remove torsion in the connectivity."// &
2199 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2200 n_keywords=1, n_subsections=0, repeats=.true.)
2201
2202 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2203 description="controls the activation of the bond", &
2204 usage="&TORSION (ADD|REMOVE)", &
2205 enum_c_vals=s2a("ADD", "REMOVE"), &
2206 enum_i_vals=[do_add, do_remove], &
2207 default_i_val=do_add)
2208 CALL section_add_keyword(subsection, keyword)
2209 CALL keyword_release(keyword)
2210
2211 CALL keyword_create(keyword, __location__, name="ATOMS", &
2212 description="Specifies two atomic index united by a covalent bond", &
2213 usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2214 repeats=.true.)
2215 CALL section_add_keyword(subsection, keyword)
2216 CALL keyword_release(keyword)
2217
2218 CALL section_add_subsection(section, subsection)
2219 CALL section_release(subsection)
2220
2221 ! IMPROPERS
2222 CALL section_create(subsection, __location__, name="IMPROPER", &
2223 description="Section used to add/remove improper in the connectivity."// &
2224 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2225 n_keywords=1, n_subsections=0, repeats=.true.)
2226
2227 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2228 description="controls the activation of the bond", &
2229 usage="&IMPROPER (ADD|REMOVE)", &
2230 enum_c_vals=s2a("ADD", "REMOVE"), &
2231 enum_i_vals=[do_add, do_remove], &
2232 default_i_val=do_add)
2233 CALL section_add_keyword(subsection, keyword)
2234 CALL keyword_release(keyword)
2235
2236 CALL keyword_create(keyword, __location__, name="ATOMS", &
2237 description="Specifies two atomic index united by a covalent bond", &
2238 usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2239 repeats=.true.)
2240 CALL section_add_keyword(subsection, keyword)
2241 CALL keyword_release(keyword)
2242
2243 CALL section_add_subsection(section, subsection)
2244 CALL section_release(subsection)
2245
2246 ! ISOLATED ATOMS
2247 CALL section_create(subsection, __location__, name="ISOLATED_ATOMS", &
2248 description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2249 "ions in solution.", n_keywords=1, n_subsections=0, repeats=.false.)
2250 CALL keyword_create(keyword, __location__, name="LIST", &
2251 description="Specifies a list of atomic indexes of the isolated ion", &
2252 usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2253 repeats=.true.)
2254 CALL section_add_keyword(subsection, keyword)
2255 CALL keyword_release(keyword)
2256
2257 CALL section_add_subsection(section, subsection)
2258 CALL section_release(subsection)
2259
2260 ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2261 CALL create_neighbor_lists_section(subsection)
2262 CALL section_add_subsection(section, subsection)
2263 CALL section_release(subsection)
2264
2265 CALL create_gen_print_section(subsection)
2266 CALL section_add_subsection(section, subsection)
2267 CALL section_release(subsection)
2268
2269 END SUBROUTINE create_generate_section
2270
2271! **************************************************************************************************
2272!> \brief Create the print gen section
2273!> \param section the section to create
2274!> \author teo
2275! **************************************************************************************************
2276 SUBROUTINE create_gen_print_section(section)
2277 TYPE(section_type), POINTER :: section
2278
2279 TYPE(section_type), POINTER :: print_key
2280
2281 cpassert(.NOT. ASSOCIATED(section))
2282 CALL section_create(section, __location__, name="print", &
2283 description="Section of possible print options in GENERATE code.", &
2284 n_keywords=0, n_subsections=1, repeats=.false.)
2285
2286 NULLIFY (print_key)
2287 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
2288 description="Activates the printing of the neighbor lists used"// &
2289 " for generating the connectivity.", print_level=high_print_level, &
2290 filename="", unit_str="angstrom")
2291 CALL section_add_subsection(section, print_key)
2292 CALL section_release(print_key)
2293
2294 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
2295 description="Activates the printing of the subcells used for the "// &
2296 "generation of neighbor lists for connectivity.", &
2297 print_level=high_print_level, filename="__STD_OUT__")
2298 CALL section_add_subsection(section, print_key)
2299 CALL section_release(print_key)
2300
2301 END SUBROUTINE create_gen_print_section
2302
2303! **************************************************************************************************
2304!> \brief Specify keywords used to define connectivity
2305!> \param section the section to create
2306!> \param default ...
2307!> \author teo
2308! **************************************************************************************************
2309 SUBROUTINE connectivity_framework(section, default)
2310 TYPE(section_type), POINTER :: section
2311 INTEGER, INTENT(IN) :: default
2312
2313 TYPE(keyword_type), POINTER :: keyword
2314
2315 cpassert(ASSOCIATED(section))
2316 NULLIFY (keyword)
2317 CALL keyword_create(keyword, __location__, name="CONN_FILE_NAME", &
2318 variants=["CONN_FILE"], &
2319 description="Specifies the filename that contains the molecular connectivity.", &
2320 usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2321 CALL section_add_keyword(section, keyword)
2322 CALL keyword_release(keyword)
2323
2324 CALL keyword_create(keyword, __location__, name="CONN_FILE_FORMAT", &
2325 variants=["CONNECTIVITY"], &
2326 description="Ways to determine and generate a molecules. "// &
2327 "Default is to use GENERATE", &
2328 usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2329 enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2330 enum_i_vals=[do_conn_psf, &
2331 do_conn_psf_u, &
2332 do_conn_mol_set, &
2333 do_conn_generate, &
2334 do_conn_off, &
2335 do_conn_g87, &
2336 do_conn_g96, &
2337 do_conn_amb7, &
2338 do_conn_user], &
2339 enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2340 " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2341 "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2342 "Use multiple PSF (for now...) files to generate the whole system.", &
2343 "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2344 "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2345 "Use GROMOS G87 topology file.", &
2346 "Use GROMOS G96 topology file.", &
2347 "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2348 "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2349 "the COORD section. This option can be handy for the definition of molecules with QS "// &
2350 "or to save memory in the case of very large systems (use PARA_RES off)."), &
2351 default_i_val=default)
2352 CALL section_add_keyword(section, keyword)
2353 CALL keyword_release(keyword)
2354 END SUBROUTINE connectivity_framework
2355
2356! **************************************************************************************************
2357!> \brief Create CP2K input section for the DFT+U method parameters
2358!> \param section ...
2359!> \date 01.11.2007
2360!> \author Matthias Krack (MK)
2361!> \version 1.0
2362! **************************************************************************************************
2363 SUBROUTINE create_dft_plus_u_section(section)
2364
2365 TYPE(section_type), POINTER :: section
2366
2367 TYPE(keyword_type), POINTER :: keyword
2368 TYPE(section_type), POINTER :: subsection
2369
2370 cpassert(.NOT. ASSOCIATED(section))
2371
2372 CALL section_create(section, __location__, &
2373 name="DFT_PLUS_U", &
2374 description="Define the parameters for a DFT+U run", &
2375 n_keywords=3, &
2376 n_subsections=1, &
2377 repeats=.false.)
2378 NULLIFY (keyword)
2379
2380 CALL keyword_create(keyword, __location__, &
2381 name="_SECTION_PARAMETERS_", &
2382 description="Controls the activation of the DFT+U section", &
2383 usage="&DFT_PLUS_U ON", &
2384 default_l_val=.false., &
2385 lone_keyword_l_val=.true.)
2386 CALL section_add_keyword(section, keyword)
2387 CALL keyword_release(keyword)
2388
2389 CALL keyword_create(keyword, __location__, &
2390 name="L", &
2391 description="Angular momentum quantum number of the "// &
2392 "orbitals to which the correction is applied", &
2393 repeats=.false., &
2394 n_var=1, &
2395 type_of_var=integer_t, &
2396 default_i_val=-1, &
2397 usage="L 2")
2398 CALL section_add_keyword(section, keyword)
2399 CALL keyword_release(keyword)
2400
2401 CALL keyword_create(keyword, __location__, &
2402 name="U_MINUS_J", &
2403 variants=["U_EFF"], &
2404 description="Effective parameter U(eff) = U - J", &
2405 repeats=.false., &
2406 n_var=1, &
2407 type_of_var=real_t, &
2408 default_r_val=0.0_dp, &
2409 unit_str="au_e", &
2410 usage="U_MINUS_J [eV] 1.4")
2411 CALL section_add_keyword(section, keyword)
2412 CALL keyword_release(keyword)
2413
2414 CALL keyword_create(keyword, __location__, &
2415 name="N", &
2416 description="principal quantum number of the "// &
2417 "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2418 repeats=.false., &
2419 n_var=1, &
2420 type_of_var=integer_t, &
2421 default_i_val=-1, &
2422 usage="N 2")
2423 CALL section_add_keyword(section, keyword)
2424 CALL keyword_release(keyword)
2425
2426 CALL keyword_create(keyword, __location__, &
2427 name="U", &
2428 description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2429 repeats=.false., &
2430 n_var=1, &
2431 type_of_var=real_t, &
2432 default_r_val=0.0_dp, &
2433 unit_str="au_e", &
2434 usage="U [eV] 1.4")
2435 CALL section_add_keyword(section, keyword)
2436 CALL keyword_release(keyword)
2437
2438 CALL keyword_create(keyword, __location__, &
2439 name="J", &
2440 description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2441 repeats=.false., &
2442 n_var=1, &
2443 type_of_var=real_t, &
2444 default_r_val=0.0_dp, &
2445 unit_str="au_e", &
2446 usage="J [eV] 1.4")
2447 CALL section_add_keyword(section, keyword)
2448 CALL keyword_release(keyword)
2449
2450 CALL keyword_create(keyword, __location__, &
2451 name="alpha", &
2452 description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2453 repeats=.false., &
2454 n_var=1, &
2455 type_of_var=real_t, &
2456 default_r_val=0.0_dp, &
2457 unit_str="au_e", &
2458 usage="alpha [eV] 1.4")
2459 CALL section_add_keyword(section, keyword)
2460 CALL keyword_release(keyword)
2461
2462 CALL keyword_create(keyword, __location__, &
2463 name="beta", &
2464 description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2465 repeats=.false., &
2466 n_var=1, &
2467 type_of_var=real_t, &
2468 default_r_val=0.0_dp, &
2469 unit_str="au_e", &
2470 usage="beta [eV] 1.4")
2471 CALL section_add_keyword(section, keyword)
2472 CALL keyword_release(keyword)
2473
2474 CALL keyword_create(keyword, __location__, &
2475 name="J0", &
2476 description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2477 repeats=.false., &
2478 n_var=1, &
2479 type_of_var=real_t, &
2480 default_r_val=0.0_dp, &
2481 unit_str="au_e", &
2482 usage="J0 [eV] 1.4")
2483 CALL section_add_keyword(section, keyword)
2484 CALL keyword_release(keyword)
2485
2486 CALL keyword_create(keyword, __location__, &
2487 name="occupation", &
2488 description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2489 repeats=.false., &
2490 n_var=1, &
2491 type_of_var=real_t, &
2492 default_r_val=0.0_dp, &
2493 usage="occupation 6")
2494 CALL section_add_keyword(section, keyword)
2495 CALL keyword_release(keyword)
2496
2497 CALL keyword_create(keyword, __location__, &
2498 name="U_RAMPING", &
2499 description="Increase the effective U parameter stepwise using the specified "// &
2500 "increment until the target value given by U_MINUS_J is reached.", &
2501 repeats=.false., &
2502 n_var=1, &
2503 type_of_var=real_t, &
2504 default_r_val=0.0_dp, &
2505 unit_str="au_e", &
2506 usage="U_RAMPING [eV] 0.1")
2507 CALL section_add_keyword(section, keyword)
2508 CALL keyword_release(keyword)
2509
2510 CALL keyword_create(keyword, __location__, &
2511 name="EPS_U_RAMPING", &
2512 description="Threshold value (SCF convergence) for incrementing the effective "// &
2513 "U value when U ramping is active.", &
2514 repeats=.false., &
2515 n_var=1, &
2516 type_of_var=real_t, &
2517 default_r_val=1.0e-5_dp, &
2518 usage="EPS_U_RAMPING 1.0E-6")
2519 CALL section_add_keyword(section, keyword)
2520 CALL keyword_release(keyword)
2521
2522 CALL keyword_create(keyword, __location__, &
2523 name="INIT_U_RAMPING_EACH_SCF", &
2524 description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2525 "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2526 repeats=.false., &
2527 default_l_val=.false., &
2528 lone_keyword_l_val=.true., &
2529 usage="INIT_U_RAMPING_EACH_SCF on")
2530 CALL section_add_keyword(section, keyword)
2531 CALL keyword_release(keyword)
2532
2533 NULLIFY (subsection)
2534
2535 CALL section_create(subsection, __location__, &
2536 name="ENFORCE_OCCUPATION", &
2537 description="Enforce and control a special (initial) orbital occupation. "// &
2538 "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2539 "It should only be used to prepare an initial configuration. An "// &
2540 "inadequate parameter choice can easily inhibit SCF convergence.", &
2541 n_keywords=5, &
2542 n_subsections=0, &
2543 repeats=.false.)
2544
2545 CALL keyword_create(keyword, __location__, &
2546 name="_SECTION_PARAMETERS_", &
2547 description="Controls the activation of the ENFORCE_OCCUPATION section", &
2548 usage="&ENFORCE_OCCUPATION ON", &
2549 default_l_val=.false., &
2550 lone_keyword_l_val=.true.)
2551 CALL section_add_keyword(subsection, keyword)
2552 CALL keyword_release(keyword)
2553
2554 CALL keyword_create(keyword, __location__, name="NELEC", &
2555 variants=["N_ELECTRONS"], &
2556 description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2557 repeats=.false., &
2558 n_var=-1, &
2559 type_of_var=real_t, &
2560 default_r_val=0.0_dp, &
2561 usage="NELEC 5.0 4.0")
2562 CALL section_add_keyword(subsection, keyword)
2563 CALL keyword_release(keyword)
2564
2565 CALL keyword_create(keyword, __location__, &
2566 name="ORBITALS", &
2567 variants=["M"], &
2568 description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2569 "the range -L to L defining the M values of the spherical orbitals is expected.", &
2570 repeats=.false., &
2571 n_var=-1, &
2572 type_of_var=integer_t, &
2573 default_i_val=0, &
2574 usage="ORBITALS 0 +1 -1")
2575 CALL section_add_keyword(subsection, keyword)
2576 CALL keyword_release(keyword)
2577
2578 CALL keyword_create(keyword, __location__, &
2579 name="EPS_SCF", &
2580 description="The occupation constraint is enforced until this threshold value "// &
2581 "for the SCF convergence criterion is reached", &
2582 repeats=.false., &
2583 n_var=1, &
2584 type_of_var=real_t, &
2585 default_r_val=1.0e30_dp, &
2586 usage="EPS_SCF 0.001")
2587 CALL section_add_keyword(subsection, keyword)
2588 CALL keyword_release(keyword)
2589
2590 CALL keyword_create(keyword, __location__, &
2591 name="MAX_SCF", &
2592 description="The occupation constraint is applied for this number of initial SCF iterations", &
2593 repeats=.false., &
2594 n_var=1, &
2595 type_of_var=integer_t, &
2596 default_i_val=-1, &
2597 usage="MAX_SCF 5")
2598 CALL section_add_keyword(subsection, keyword)
2599 CALL keyword_release(keyword)
2600
2601 CALL keyword_create(keyword, __location__, &
2602 name="SMEAR", &
2603 description="The occupation constraint is applied with smearing", &
2604 repeats=.false., &
2605 default_l_val=.false., &
2606 lone_keyword_l_val=.true., &
2607 usage="SMEAR ON")
2608 CALL section_add_keyword(subsection, keyword)
2609 CALL keyword_release(keyword)
2610
2611 CALL section_add_subsection(section, subsection)
2612 CALL section_release(subsection)
2613
2614 NULLIFY (subsection)
2615
2616 CALL section_create(subsection, __location__, &
2617 name="ATOMIC_PROJECTOR_TENSORIAL", &
2618 description="Specifies shell occupations used to generate atomic projector "// &
2619 "functions for tensorial DFT+U.", &
2620 n_keywords=2, &
2621 n_subsections=0, &
2622 repeats=.false.)
2623
2624 CALL keyword_create(keyword, __location__, &
2625 name="_SECTION_PARAMETERS_", &
2626 description="Controls the activation of the ATOMIC_PROJECTOR_TENSORIAL section", &
2627 usage="&ATOMIC_PROJECTOR_TENSORIAL ON", &
2628 default_l_val=.false., &
2629 lone_keyword_l_val=.true.)
2630 CALL section_add_keyword(subsection, keyword)
2631 CALL keyword_release(keyword)
2632
2633 CALL keyword_create(keyword, __location__, &
2634 name="SHELL_CHARGE", &
2635 description="Specifies shell-resolved charge offsets used to "// &
2636 "define the reference atomic state for constructing the "// &
2637 "tensorial DFT+U+J projector. The four values correspond to "// &
2638 "the s, p, d, and f shells, respectively. A value of 0.0 "// &
2639 "means that the corresponding shell retains its neutral-atom "// &
2640 "occupation. Positive values remove electrons from a shell, "// &
2641 "whereas negative values add electrons. Fractional values are "// &
2642 "allowed.", &
2643 repeats=.false., &
2644 n_var=4, &
2645 type_of_var=real_t, &
2646 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp], &
2647 usage="SHELL_CHARGE 0.0 0.0 1.0 0.0")
2648 CALL section_add_keyword(subsection, keyword)
2649 CALL keyword_release(keyword)
2650
2651 CALL section_add_subsection(section, subsection)
2652 CALL section_release(subsection)
2653
2654 NULLIFY (subsection)
2655
2656 CALL section_create(subsection, __location__, &
2657 name="MINIMUM_TRACKING_LINEAR_RESPONSE", &
2658 description="Controls the minimum tracking linear response "// &
2659 "procedure used to compute Hubbard U and Hund's J parameters. "// &
2660 "In this approach, a localized perturbation is applied to a "// &
2661 "selected +U +J subspace located on the specific atom "// &
2662 "and the response of the subspace averaged Hartree+XC interactions "// &
2663 "with respect to the perturbation is calculated as the U and J values.", &
2664 n_keywords=3, &
2665 n_subsections=0, &
2666 repeats=.false.)
2667
2668 CALL keyword_create(keyword, __location__, &
2669 name="_SECTION_PARAMETERS_", &
2670 description="Enables or disables the MINIMUM_TRACKING_LINEAR_RESPONSE "// &
2671 "section.", &
2672 usage="&MINIMUM_TRACKING_LINEAR_RESPONSE ON", &
2673 default_l_val=.false., &
2674 lone_keyword_l_val=.true.)
2675 CALL section_add_keyword(subsection, keyword)
2676 CALL keyword_release(keyword)
2677
2678 CALL keyword_create(keyword, __location__, &
2679 name="INDEX_PERTURBED_ATOM", &
2680 description="Index of the atom to which the perturbing potential "// &
2681 "is applied in the minimum-tracking linear-response "// &
2682 "calculation. The index is the order of atoms in "// &
2683 "the full structure.", &
2684 repeats=.false., &
2685 n_var=1, &
2686 type_of_var=integer_t, &
2687 default_i_val=-1, &
2688 usage="INDEX_PERTURBED_ATOM 5")
2689 CALL section_add_keyword(subsection, keyword)
2690 CALL keyword_release(keyword)
2691
2692 CALL keyword_create(keyword, __location__, &
2693 name="PERTURBATION_STRENGTH", &
2694 description="Specifies the list of perturbation strengths used "// &
2695 "in the minimum tracking linear response calculation of U and J "// &
2696 "parameters. Each value defines the magnitude of an applied "// &
2697 "constraining potential in a separate perturbation calculation. "// &
2698 "If no unit is given, values are interpreted in hartree "// &
2699 "(atomic units). Explicit units such as [eV] may be provided "// &
2700 "in the input. At least 3 and at most 9 values must be given.", &
2701 repeats=.false., &
2702 n_var=-1, &
2703 type_of_var=real_t, &
2704 unit_str="hartree", &
2705 default_r_vals=[ &
2706 cp_unit_to_cp2k(value=-0.2_dp, unit_str="eV"), &
2707 cp_unit_to_cp2k(value=-0.1_dp, unit_str="eV"), &
2708 cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
2709 cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), &
2710 cp_unit_to_cp2k(value=0.2_dp, unit_str="eV")], &
2711 usage="PERTURBATION_STRENGTH [eV] -0.20 -0.10 0.00 0.10 0.20")
2712 CALL section_add_keyword(subsection, keyword)
2713 CALL keyword_release(keyword)
2714
2715 CALL section_add_subsection(section, subsection)
2716 CALL section_release(subsection)
2717
2718 END SUBROUTINE create_dft_plus_u_section
2719
2720END MODULE input_cp2k_subsys
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::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition cell_types.F:42
cell_types::cell_sym_monoclinic
integer, parameter, public cell_sym_monoclinic
Definition cell_types.F:29
cell_types::use_perd_y
integer, parameter, public use_perd_y
Definition cell_types.F:42
cell_types::cell_sym_triclinic
integer, parameter, public cell_sym_triclinic
Definition cell_types.F:29
cell_types::cell_sym_tetragonal_ab
integer, parameter, public cell_sym_tetragonal_ab
Definition cell_types.F:29
cell_types::use_perd_xz
integer, parameter, public use_perd_xz
Definition cell_types.F:42
cell_types::cell_sym_rhombohedral
integer, parameter, public cell_sym_rhombohedral
Definition cell_types.F:29
cell_types::use_perd_x
integer, parameter, public use_perd_x
Definition cell_types.F:42
cell_types::cell_sym_tetragonal_ac
integer, parameter, public cell_sym_tetragonal_ac
Definition cell_types.F:29
cell_types::use_perd_z
integer, parameter, public use_perd_z
Definition cell_types.F:42
cell_types::use_perd_yz
integer, parameter, public use_perd_yz
Definition cell_types.F:42
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
cell_types::cell_sym_hexagonal_gamma_60
integer, parameter, public cell_sym_hexagonal_gamma_60
Definition cell_types.F:29
cell_types::cell_sym_orthorhombic
integer, parameter, public cell_sym_orthorhombic
Definition cell_types.F:29
cell_types::cell_sym_none
integer, parameter, public cell_sym_none
Definition cell_types.F:29
cell_types::cell_sym_hexagonal_gamma_120
integer, parameter, public cell_sym_hexagonal_gamma_120
Definition cell_types.F:29
cell_types::cell_sym_monoclinic_gamma_ab
integer, parameter, public cell_sym_monoclinic_gamma_ab
Definition cell_types.F:29
cell_types::cell_sym_cubic
integer, parameter, public cell_sym_cubic
Definition cell_types.F:29
cell_types::use_perd_xy
integer, parameter, public use_perd_xy
Definition cell_types.F:42
cell_types::cell_sym_tetragonal_bc
integer, parameter, public cell_sym_tetragonal_bc
Definition cell_types.F:29
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_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::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:1222
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_remove
integer, parameter, public do_remove
Definition input_constants.F:653
input_constants::do_conn_g87
integer, parameter, public do_conn_g87
Definition input_constants.F:428
input_constants::do_coord_crd
integer, parameter, public do_coord_crd
Definition input_constants.F:428
input_constants::do_skip_13
integer, parameter, public do_skip_13
Definition input_constants.F:428
input_constants::do_cell_extxyz
integer, parameter, public do_cell_extxyz
Definition input_constants.F:88
input_constants::do_coord_xtl
integer, parameter, public do_coord_xtl
Definition input_constants.F:428
input_constants::canonicalize_cell_false
integer, parameter, public canonicalize_cell_false
Definition input_constants.F:93
input_constants::do_conn_psf_u
integer, parameter, public do_conn_psf_u
Definition input_constants.F:428
input_constants::do_bondparm_covalent
integer, parameter, public do_bondparm_covalent
Definition input_constants.F:428
input_constants::do_cell_pdb
integer, parameter, public do_cell_pdb
Definition input_constants.F:88
input_constants::dump_pdb
integer, parameter, public dump_pdb
Definition input_constants.F:390
input_constants::do_conn_off
integer, parameter, public do_conn_off
Definition input_constants.F:428
input_constants::do_bondparm_vdw
integer, parameter, public do_bondparm_vdw
Definition input_constants.F:428
input_constants::canonicalize_cell_true
integer, parameter, public canonicalize_cell_true
Definition input_constants.F:93
input_constants::do_conn_user
integer, parameter, public do_conn_user
Definition input_constants.F:428
input_constants::do_coord_cif
integer, parameter, public do_coord_cif
Definition input_constants.F:428
input_constants::do_conn_amb7
integer, parameter, public do_conn_amb7
Definition input_constants.F:428
input_constants::do_cell_cif
integer, parameter, public do_cell_cif
Definition input_constants.F:88
input_constants::do_cell_xsc
integer, parameter, public do_cell_xsc
Definition input_constants.F:88
input_constants::do_conn_psf
integer, parameter, public do_conn_psf
Definition input_constants.F:428
input_constants::do_skip_12
integer, parameter, public do_skip_12
Definition input_constants.F:428
input_constants::do_add
integer, parameter, public do_add
Definition input_constants.F:653
input_constants::do_conn_generate
integer, parameter, public do_conn_generate
Definition input_constants.F:428
input_constants::do_conn_mol_set
integer, parameter, public do_conn_mol_set
Definition input_constants.F:428
input_constants::do_conn_g96
integer, parameter, public do_conn_g96
Definition input_constants.F:428
input_constants::do_coord_pdb
integer, parameter, public do_coord_pdb
Definition input_constants.F:428
input_constants::do_skip_11
integer, parameter, public do_skip_11
Definition input_constants.F:428
input_constants::do_cell_cp2k
integer, parameter, public do_cell_cp2k
Definition input_constants.F:88
input_constants::do_skip_14
integer, parameter, public do_skip_14
Definition input_constants.F:428
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::do_coord_xyz
integer, parameter, public do_coord_xyz
Definition input_constants.F:428
input_constants::do_coord_off
integer, parameter, public do_coord_off
Definition input_constants.F:428
input_constants::canonicalize_cell_auto
integer, parameter, public canonicalize_cell_auto
Definition input_constants.F:93
input_constants::do_coord_g96
integer, parameter, public do_coord_g96
Definition input_constants.F:428
input_constants::do_coord_cp2k
integer, parameter, public do_coord_cp2k
Definition input_constants.F:428
input_cp2k_colvar
Definition input_cp2k_colvar.F:13
input_cp2k_colvar::create_colvar_section
recursive subroutine, public create_colvar_section(section, skip_recursive_colvar)
creates the colvar section
Definition input_cp2k_colvar.F:65
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition input_cp2k_mm.F:1253
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_subsys_section
subroutine, public create_subsys_section(section)
creates the structure of a subsys, i.e. a full set of atoms+mol+bounds+cell
Definition input_cp2k_subsys.F:324
input_cp2k_subsys::create_rng_section
subroutine, public create_rng_section(section)
Creates the random number restart section.
Definition input_cp2k_subsys.F:299
input_cp2k_subsys::create_basis_section
subroutine, public create_basis_section(section)
Creates the &BASIS section.
Definition input_cp2k_subsys.F:897
input_cp2k_subsys::create_structure_data_section
subroutine, public create_structure_data_section(print_key)
creates structure data section for output.. both subsys (for initialization) and motion section....
Definition input_cp2k_subsys.F:702
input_cp2k_subsys::create_cell_section
subroutine, public create_cell_section(section, periodic)
creates the cell section
Definition input_cp2k_subsys.F:75
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:448
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:514
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:570
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::lchar_t
integer, parameter, public lchar_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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
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