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