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