Line data Source code
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 : ! **************************************************************************************************
14 : MODULE input_cp2k_subsys
15 :
16 : USE bibliography, ONLY: Goedecker1996, &
17 : Guidon2010, &
18 : Hartwigsen1998, &
19 : Krack2005, &
20 : VandeVondele2005a, &
21 : VandeVondele2007
22 : USE cell_types, ONLY: &
23 : cell_sym_cubic, cell_sym_hexagonal_gamma_120, cell_sym_hexagonal_gamma_60, &
24 : cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, cell_sym_none, cell_sym_orthorhombic, &
25 : cell_sym_rhombohedral, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, &
26 : cell_sym_tetragonal_bc, cell_sym_triclinic, use_perd_none, use_perd_x, use_perd_xy, &
27 : use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z
28 : USE cp_output_handling, ONLY: cp_print_key_section_create, debug_print_level, &
29 : high_print_level, medium_print_level
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE input_constants, ONLY: canonicalize_cell_auto, canonicalize_cell_false, &
32 : canonicalize_cell_true, do_add, do_bondparm_covalent, do_bondparm_vdw, &
33 : do_cell_cif, do_cell_cp2k, do_cell_xsc, &
34 : do_cell_extxyz, do_cell_pdb, &
35 : do_conn_amb7, do_conn_g87, do_conn_g96, &
36 : do_conn_generate, do_conn_mol_set, do_conn_off, &
37 : do_conn_psf, do_conn_psf_u, do_conn_user, &
38 : do_coord_cif, do_coord_cp2k, do_coord_crd, &
39 : do_coord_g96, do_coord_off, do_coord_pdb, &
40 : do_coord_xtl, do_coord_xyz, do_remove, &
41 : do_skip_11, do_skip_12, do_skip_13, do_skip_14, &
42 : dump_pdb, gaussian
43 : USE input_cp2k_colvar, ONLY: create_colvar_section
44 : USE input_cp2k_mm, ONLY: create_neighbor_lists_section
45 : USE input_keyword_types, ONLY: keyword_create, keyword_release, keyword_type
46 : USE input_section_types, ONLY: section_add_keyword, section_add_subsection, &
47 : section_create, section_release, section_type
48 : USE input_val_types, ONLY: char_t, integer_t, lchar_t, real_t
49 : USE kinds, ONLY: dp
50 : USE physcon, ONLY: bohr
51 : USE string_utilities, ONLY: newline, s2a
52 : #include "./base/base_uses.f90"
53 :
54 : IMPLICIT NONE
55 : PRIVATE
56 :
57 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
58 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_subsys'
59 :
60 : PUBLIC :: create_subsys_section, &
61 : create_cell_section, &
62 : create_structure_data_section, &
63 : create_rng_section, &
64 : create_basis_section
65 :
66 : CONTAINS
67 :
68 : ! **************************************************************************************************
69 : !> \brief creates the cell section
70 : !> \param section ...
71 : !> \param periodic ...
72 : !> \author Ole Schuett
73 : ! **************************************************************************************************
74 24547 : SUBROUTINE create_cell_section(section, periodic)
75 : TYPE(section_type), POINTER :: section
76 : INTEGER, INTENT(IN), OPTIONAL :: periodic
77 :
78 : TYPE(section_type), POINTER :: subsection
79 :
80 24547 : CPASSERT(.NOT. ASSOCIATED(section))
81 : CALL section_create(section, __LOCATION__, "CELL", &
82 : description="Input parameters needed to set up the simulation cell. "// &
83 : "Simple products and fractions combined with functions of a single "// &
84 : "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
85 : "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available."//newline//newline// &
86 : "Cell settings are parsed in the following precedence order:"//newline// &
87 : "1. The external file set by CELL_FILE_NAME with a CELL_FILE_FORMAT;"//newline// &
88 : "2. The lengths and angles of cell vectors set by ABC and ALPHA_BETA_GAMMA;"//newline// &
89 : "3. The vectors set by A, B, C together;"//newline// &
90 : "4. If none above exist, the external file set by TOPOLOGY/COORD_FILE_NAME with "// &
91 : "suitable TOPOLOGY/COORD_FILE_FORMAT may also be parsed for FORCE_EVAL/SUBSYS/CELL "// &
92 24547 : "but not for FORCE_EVAL/QMMM/CELL.")
93 24547 : CALL create_cell_section_low(section, periodic)
94 :
95 24547 : NULLIFY (subsection)
96 : CALL section_create(subsection, __LOCATION__, "CELL_REF", &
97 : description="Input parameters needed to set up the reference cell for "// &
98 : "FORCE_EVAL/SUBSYS/CELL. This option can be used to keep the FFT grid "// &
99 : "fixed while running a cell optimization or NpT molecular dynamics. "// &
100 24547 : "Check the &CELL section for further details.")
101 24547 : CALL create_cell_section_low(subsection, periodic)
102 24547 : CALL section_add_subsection(section, subsection)
103 24547 : CALL section_release(subsection)
104 :
105 24547 : END SUBROUTINE create_cell_section
106 :
107 : ! **************************************************************************************************
108 : !> \brief populates cell section with keywords
109 : !> \param section ...
110 : !> \param periodic ...
111 : !> \author teo
112 : ! **************************************************************************************************
113 49094 : SUBROUTINE create_cell_section_low(section, periodic)
114 : TYPE(section_type), POINTER :: section
115 : INTEGER, INTENT(IN), OPTIONAL :: periodic
116 :
117 : INTEGER :: my_periodic
118 : TYPE(keyword_type), POINTER :: keyword
119 :
120 49094 : my_periodic = use_perd_xyz
121 49094 : IF (PRESENT(periodic)) my_periodic = periodic
122 :
123 49094 : NULLIFY (keyword)
124 : CALL keyword_create(keyword, __LOCATION__, name="A", &
125 : description="Specify the Cartesian components for the cell vector A. "// &
126 : "This defines the first column of the h matrix. "// &
127 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
128 : usage="A 10.000 0.000 0.000", unit_str="angstrom", &
129 49094 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
130 49094 : CALL section_add_keyword(section, keyword)
131 49094 : CALL keyword_release(keyword)
132 :
133 : CALL keyword_create(keyword, __LOCATION__, name="B", &
134 : description="Specify the Cartesian components for the cell vector B. "// &
135 : "This defines the second column of the h matrix. "// &
136 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
137 : usage="B 0.000 10.000 0.000", unit_str="angstrom", &
138 49094 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
139 49094 : CALL section_add_keyword(section, keyword)
140 49094 : CALL keyword_release(keyword)
141 :
142 : CALL keyword_create(keyword, __LOCATION__, name="C", &
143 : description="Specify the Cartesian components for the cell vector C. "// &
144 : "This defines the third column of the h matrix. "// &
145 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
146 : usage="C 0.000 0.000 10.000", unit_str="angstrom", &
147 49094 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
148 49094 : CALL section_add_keyword(section, keyword)
149 49094 : CALL keyword_release(keyword)
150 :
151 : CALL keyword_create(keyword, __LOCATION__, name="ABC", &
152 : description="Specify the lengths of the cell vectors A, B, and C, which"// &
153 : " defines the diagonal elements of h matrix for an orthorhombic cell."// &
154 : " For non-orthorhombic cells it is possible either to specify the angles "// &
155 : "ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
156 : "A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane. "// &
157 : "Ignored if CELL_FILE_NAME is used.", &
158 : usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
159 49094 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
160 49094 : CALL section_add_keyword(section, keyword)
161 49094 : CALL keyword_release(keyword)
162 :
163 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA_BETA_GAMMA", &
164 : variants=["ANGLES"], &
165 : description="Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
166 : "The convention is that A lies along the X-axis, B is in the XY plane. "// &
167 : "ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
168 : "GAMMA is the angle between A and B.", &
169 : usage="ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str="deg", &
170 : n_var=3, default_r_vals=[cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
171 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
172 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg")], &
173 245470 : repeats=.FALSE.)
174 49094 : CALL section_add_keyword(section, keyword)
175 49094 : CALL keyword_release(keyword)
176 :
177 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
178 : description="The external file from which cell is parsed ", &
179 : repeats=.FALSE., usage="CELL_FILE_NAME <CHARACTER>", &
180 49094 : type_of_var=lchar_t)
181 49094 : CALL section_add_keyword(section, keyword)
182 49094 : CALL keyword_release(keyword)
183 :
184 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_FORMAT", &
185 : description="Format of the external file from which "// &
186 : "cell is parsed. If the format specifies a cell by "// &
187 : "lengths and angles of three vectors, then a cell "// &
188 : "matrix is constructed with the convention that A "// &
189 : "lies along the X-axis, B is in the XY plane. ALPHA "// &
190 : "is the angle between B and C, BETA is the angle "// &
191 : "between A and C, and GAMMA is the angle between A and B.", &
192 : usage="CELL_FILE_FORMAT (CP2K|CIF|XSC|EXTXYZ|XYZ|PDB)", &
193 : enum_c_vals=s2a("CP2K", "CIF", "XSC", "EXTXYZ", "XYZ", "PDB"), &
194 : enum_i_vals=[do_cell_cp2k, do_cell_cif, do_cell_xsc, do_cell_extxyz, do_cell_extxyz, do_cell_pdb], &
195 : enum_desc=s2a("Cell info in the CP2K native format", &
196 : "Cell info from CIF file (from fields `_cell_length_a` or `_cell.length_a`, etc)", &
197 : "Cell info in the XSC format (NAMD)", &
198 : "Cell info as `lattice=...` field in the comment line of Extended XYZ format", &
199 : "Alias for Extended XYZ", &
200 : "Cell info in the `CRYST1` record of PDB format"), &
201 49094 : default_i_val=do_cell_cp2k)
202 49094 : CALL section_add_keyword(section, keyword)
203 49094 : CALL keyword_release(keyword)
204 :
205 : CALL keyword_create(keyword, __LOCATION__, name="CANONICALIZE", &
206 : description="Policy for transforming a general input cell to CP2K's internal "// &
207 : "convention that A lies along the X-axis and B is in the XY plane. AUTO preserves "// &
208 : "an orientation supplied through explicit cell vectors or a cell file. Cells "// &
209 : "specified only through lengths and angles are canonical by construction because "// &
210 : "they do not define an orientation. TRUE explicitly requests canonicalization and "// &
211 : "transforms supported cell-dependent input. FALSE explicitly preserves a supplied "// &
212 : "orientation. During CELL_OPT, this setting controls the physical cell orientation; "// &
213 : "the six independent cell-deformation variables use a separate canonical frame.", &
214 : usage="CANONICALIZE AUTO", &
215 : enum_c_vals=s2a("AUTO", "TRUE", "FALSE", "T", "F", ".TRUE.", ".FALSE."), &
216 : enum_i_vals=[canonicalize_cell_auto, canonicalize_cell_true, &
217 : canonicalize_cell_false, canonicalize_cell_true, canonicalize_cell_false, &
218 : canonicalize_cell_true, canonicalize_cell_false], &
219 : enum_desc=s2a("Preserve an explicitly supplied cell orientation", &
220 : "Explicitly canonicalize the input cell", &
221 : "Explicitly preserve a supplied cell orientation", &
222 : "Alias for TRUE", &
223 : "Alias for FALSE", &
224 : "Alias for TRUE", &
225 : "Alias for FALSE"), &
226 49094 : default_i_val=canonicalize_cell_auto, lone_keyword_i_val=canonicalize_cell_true)
227 49094 : CALL section_add_keyword(section, keyword)
228 49094 : CALL keyword_release(keyword)
229 :
230 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
231 : description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
232 : "Important notice: This applies to the generation of the pair lists as well as to the "// &
233 : "application of the PBCs to positions. "// &
234 : "See the POISSON section to specify the periodicity used for the electrostatics. "// &
235 : "Typically the settings should be the same.", &
236 : usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
237 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
238 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
239 : use_perd_xy, use_perd_xz, use_perd_yz, &
240 : use_perd_xyz, use_perd_none], &
241 49094 : default_i_val=my_periodic)
242 49094 : CALL section_add_keyword(section, keyword)
243 49094 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
246 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
247 : "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
248 : "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
249 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
250 49094 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
251 49094 : CALL section_add_keyword(section, keyword)
252 49094 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create( &
255 : keyword, __LOCATION__, name="SYMMETRY", &
256 : description="Imposes an initial cell symmetry, according to the convention "// &
257 : "that A lies along the X-axis, B is in the XY plane. After the "// &
258 : "input cell information is parsed, the symmetry is enforced by "// &
259 : "reconstructing the cell matrix from lengths and angles of the "// &
260 : "cell vectors, taking averages if necessary. This process does "// &
261 : "not affect input atomic coordinates; in case a space group is "// &
262 : "to be detected and preserved for an optimization task, atomic "// &
263 : "coordinates should correspond to cell vectors already obeying "// &
264 : "the convention mentioned above.", &
265 : usage="SYMMETRY monoclinic", &
266 : enum_desc=s2a("No cell symmetry", &
267 : "Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)", &
268 : "Monoclinic (a ≠ b ≠ c, α = γ = 90°, β ≠ 90°)", &
269 : "Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 90°)", &
270 : "Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)", &
271 : "Tetragonal (a = b ≠ c, α = β = γ = 90°)", &
272 : "Tetragonal (a = c ≠ b, α = β = γ = 90°)", &
273 : "Tetragonal (a ≠ b = c, α = β = γ = 90°)", &
274 : "Tetragonal (alias for TETRAGONAL_AB)", &
275 : "Rhombohedral (a = b = c, α = β = γ ≠ 90°)", &
276 : "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
277 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)", &
278 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 120°)", &
279 : "Cubic (a = b = c, α = β = γ = 90°)"), &
280 : enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
281 : "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
282 : "HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
283 : enum_i_vals=[cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
284 : cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
285 : cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
286 : cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic], &
287 49094 : default_i_val=cell_sym_none)
288 49094 : CALL section_add_keyword(section, keyword)
289 49094 : CALL keyword_release(keyword)
290 :
291 49094 : END SUBROUTINE create_cell_section_low
292 :
293 : ! **************************************************************************************************
294 : !> \brief Creates the random number restart section
295 : !> \param section the section to create
296 : !> \author teo
297 : ! **************************************************************************************************
298 238862 : SUBROUTINE create_rng_section(section)
299 : TYPE(section_type), POINTER :: section
300 :
301 : TYPE(keyword_type), POINTER :: keyword
302 :
303 238862 : CPASSERT(.NOT. ASSOCIATED(section))
304 : CALL section_create(section, __LOCATION__, name="RNG_INIT", &
305 : description="Information to initialize the parallel random number generator streams", &
306 238862 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
307 238862 : NULLIFY (keyword)
308 :
309 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
310 : description="Specify an initial RNG stream record", repeats=.TRUE., &
311 238862 : usage="{RNG record string}", type_of_var=lchar_t)
312 238862 : CALL section_add_keyword(section, keyword)
313 238862 : CALL keyword_release(keyword)
314 :
315 238862 : END SUBROUTINE create_rng_section
316 :
317 : ! **************************************************************************************************
318 : !> \brief creates the structure of a subsys, i.e. a full set of
319 : !> atoms+mol+bounds+cell
320 : !> \param section the section to create
321 : !> \author fawzi
322 : ! **************************************************************************************************
323 10624 : SUBROUTINE create_subsys_section(section)
324 : TYPE(section_type), POINTER :: section
325 :
326 : TYPE(keyword_type), POINTER :: keyword
327 : TYPE(section_type), POINTER :: subsection
328 :
329 10624 : CPASSERT(.NOT. ASSOCIATED(section))
330 : CALL section_create(section, __LOCATION__, name="subsys", &
331 : description="a subsystem: coordinates, topology, molecules and cell", &
332 10624 : n_keywords=1, n_subsections=9, repeats=.FALSE.)
333 :
334 10624 : NULLIFY (keyword)
335 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
336 : description="Initial seed for the (pseudo)random number generator for the "// &
337 : "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
338 : "integer values are expected. A single value is replicated to fill up the "// &
339 : "full seed array with 6 numbers.", &
340 : n_var=-1, &
341 : type_of_var=integer_t, &
342 : usage="SEED {INTEGER} .. {INTEGER}", &
343 10624 : default_i_vals=[12345])
344 10624 : CALL section_add_keyword(section, keyword)
345 10624 : CALL keyword_release(keyword)
346 :
347 10624 : NULLIFY (subsection)
348 :
349 10624 : CALL create_rng_section(subsection)
350 10624 : CALL section_add_subsection(section, subsection)
351 10624 : CALL section_release(subsection)
352 :
353 10624 : CALL create_cell_section(subsection)
354 10624 : CALL section_add_subsection(section, subsection)
355 10624 : CALL section_release(subsection)
356 :
357 10624 : CALL create_coord_section(subsection)
358 10624 : CALL section_add_subsection(section, subsection)
359 10624 : CALL section_release(subsection)
360 :
361 10624 : CALL create_velocity_section(subsection)
362 10624 : CALL section_add_subsection(section, subsection)
363 10624 : CALL section_release(subsection)
364 :
365 10624 : CALL create_kind_section(subsection)
366 10624 : CALL section_add_subsection(section, subsection)
367 10624 : CALL section_release(subsection)
368 :
369 10624 : CALL create_topology_section(subsection)
370 10624 : CALL section_add_subsection(section, subsection)
371 10624 : CALL section_release(subsection)
372 :
373 10624 : CALL create_colvar_section(section=subsection)
374 10624 : CALL section_add_subsection(section, subsection)
375 10624 : CALL section_release(subsection)
376 :
377 10624 : CALL create_multipole_section(subsection)
378 10624 : CALL section_add_subsection(section, subsection)
379 10624 : CALL section_release(subsection)
380 :
381 10624 : CALL create_shell_coord_section(subsection)
382 10624 : CALL section_add_subsection(section, subsection)
383 10624 : CALL section_release(subsection)
384 :
385 10624 : CALL create_shell_vel_section(subsection)
386 10624 : CALL section_add_subsection(section, subsection)
387 10624 : CALL section_release(subsection)
388 10624 : CALL create_core_coord_section(subsection)
389 10624 : CALL section_add_subsection(section, subsection)
390 10624 : CALL section_release(subsection)
391 :
392 10624 : CALL create_core_vel_section(subsection)
393 10624 : CALL section_add_subsection(section, subsection)
394 10624 : CALL section_release(subsection)
395 :
396 10624 : CALL create_subsys_print_section(subsection)
397 10624 : CALL section_add_subsection(section, subsection)
398 10624 : CALL section_release(subsection)
399 :
400 10624 : END SUBROUTINE create_subsys_section
401 :
402 : ! **************************************************************************************************
403 : !> \brief Creates the subsys print section
404 : !> \param section the section to create
405 : !> \author teo
406 : ! **************************************************************************************************
407 10624 : SUBROUTINE create_subsys_print_section(section)
408 : TYPE(section_type), POINTER :: section
409 :
410 : TYPE(keyword_type), POINTER :: keyword
411 : TYPE(section_type), POINTER :: print_key
412 :
413 10624 : NULLIFY (print_key, keyword)
414 10624 : CPASSERT(.NOT. ASSOCIATED(section))
415 : CALL section_create(section, __LOCATION__, name="print", &
416 : description="Controls printings related to the subsys", &
417 10624 : n_keywords=0, n_subsections=9, repeats=.FALSE.)
418 :
419 : CALL cp_print_key_section_create(print_key, __LOCATION__, "atomic_coordinates", &
420 : description="controls the output of the atomic coordinates when setting up the"// &
421 : " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
422 : " trajectory.", unit_str="angstrom", &
423 10624 : print_level=medium_print_level, filename="__STD_OUT__")
424 10624 : CALL section_add_subsection(section, print_key)
425 10624 : CALL section_release(print_key)
426 :
427 10624 : CALL create_structure_data_section(print_key)
428 10624 : CALL section_add_subsection(section, print_key)
429 10624 : CALL section_release(print_key)
430 :
431 : CALL cp_print_key_section_create(print_key, __LOCATION__, "INTERATOMIC_DISTANCES", &
432 : description="Controls the printout of the interatomic distances when setting up the "// &
433 : "force environment", unit_str="angstrom", &
434 10624 : print_level=debug_print_level, filename="__STD_OUT__")
435 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_INTERATOMIC_DISTANCES", &
436 : description="Minimum allowed distance between two atoms. "// &
437 : "A warning is printed, if a smaller interatomic distance is encountered. "// &
438 : "The check is disabled for the threshold value 0 which is the default "// &
439 : "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
440 : "The run is aborted, if an interatomic distance is smaller than the absolute "// &
441 : "value of a negative threshold value.", &
442 10624 : default_r_val=0.5_dp*bohr, unit_str="angstrom")
443 10624 : CALL section_add_keyword(print_key, keyword)
444 10624 : CALL keyword_release(keyword)
445 10624 : CALL section_add_subsection(section, print_key)
446 10624 : CALL section_release(print_key)
447 :
448 : CALL cp_print_key_section_create(print_key, __LOCATION__, "topology_info", description= &
449 : "controls the printing of information in the topology settings", &
450 10624 : print_level=high_print_level, filename="__STD_OUT__")
451 : CALL keyword_create(keyword, __LOCATION__, name="xtl_info", &
452 : description="Prints information when parsing XTL files.", &
453 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
454 10624 : CALL section_add_keyword(print_key, keyword)
455 10624 : CALL keyword_release(keyword)
456 : CALL keyword_create(keyword, __LOCATION__, name="cif_info", &
457 : description="Prints information when parsing CIF files.", &
458 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
459 10624 : CALL section_add_keyword(print_key, keyword)
460 10624 : CALL keyword_release(keyword)
461 : CALL keyword_create(keyword, __LOCATION__, name="pdb_info", &
462 : description="Prints information when parsing PDB files.", &
463 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
464 10624 : CALL section_add_keyword(print_key, keyword)
465 10624 : CALL keyword_release(keyword)
466 : CALL keyword_create(keyword, __LOCATION__, name="xyz_info", &
467 : description="Prints information when parsing XYZ files.", &
468 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
469 10624 : CALL section_add_keyword(print_key, keyword)
470 10624 : CALL keyword_release(keyword)
471 : CALL keyword_create(keyword, __LOCATION__, name="psf_info", &
472 : description="Prints information when parsing PSF files.", &
473 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
474 10624 : CALL section_add_keyword(print_key, keyword)
475 10624 : CALL keyword_release(keyword)
476 : CALL keyword_create(keyword, __LOCATION__, name="amber_info", &
477 : description="Prints information when parsing ABER topology files.", &
478 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
479 10624 : CALL section_add_keyword(print_key, keyword)
480 10624 : CALL keyword_release(keyword)
481 : CALL keyword_create(keyword, __LOCATION__, name="g96_info", &
482 : description="Prints information when parsing G96 files.", &
483 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
484 10624 : CALL section_add_keyword(print_key, keyword)
485 10624 : CALL keyword_release(keyword)
486 : CALL keyword_create(keyword, __LOCATION__, name="crd_info", &
487 : description="Prints information when parsing CRD files.", &
488 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
489 10624 : CALL section_add_keyword(print_key, keyword)
490 10624 : CALL keyword_release(keyword)
491 : CALL keyword_create(keyword, __LOCATION__, name="gtop_info", &
492 : description="Prints information when parsing GROMOS topology files.", &
493 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
494 10624 : CALL section_add_keyword(print_key, keyword)
495 10624 : CALL keyword_release(keyword)
496 : CALL keyword_create(keyword, __LOCATION__, name="util_info", &
497 : description="Prints information regarding topology utilities", &
498 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
499 10624 : CALL section_add_keyword(print_key, keyword)
500 10624 : CALL keyword_release(keyword)
501 : CALL keyword_create(keyword, __LOCATION__, name="generate_info", &
502 : description="Prints information regarding topology generation", &
503 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
504 10624 : CALL section_add_keyword(print_key, keyword)
505 10624 : CALL keyword_release(keyword)
506 10624 : CALL section_add_subsection(section, print_key)
507 10624 : CALL section_release(print_key)
508 :
509 : CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
510 : description="controls the output of the cell parameters", &
511 : print_level=medium_print_level, filename="__STD_OUT__", &
512 10624 : unit_str="angstrom")
513 10624 : CALL section_add_subsection(section, print_key)
514 10624 : CALL section_release(print_key)
515 :
516 : CALL cp_print_key_section_create(print_key, __LOCATION__, "kinds", &
517 : description="controls the output of information on the kinds", &
518 10624 : print_level=medium_print_level, filename="__STD_OUT__")
519 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
520 : description="If the printkey is activated controls the printing of the"// &
521 : " fist_potential, gth_potential, sgp_potential or all electron"// &
522 : " potential information", &
523 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
524 10624 : CALL section_add_keyword(print_key, keyword)
525 10624 : CALL keyword_release(keyword)
526 : CALL keyword_create(keyword, __LOCATION__, name="basis_set", &
527 : description="If the printkey is activated controls the printing of basis set information", &
528 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
529 10624 : CALL section_add_keyword(print_key, keyword)
530 10624 : CALL keyword_release(keyword)
531 : CALL keyword_create(keyword, __LOCATION__, name="se_parameters", &
532 : description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
533 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
534 10624 : CALL section_add_keyword(print_key, keyword)
535 10624 : CALL keyword_release(keyword)
536 10624 : CALL section_add_subsection(section, print_key)
537 10624 : CALL section_release(print_key)
538 :
539 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SYMMETRY", &
540 : description="controls the output of symmetry information", &
541 10624 : print_level=debug_print_level + 1, filename="__STD_OUT__")
542 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
543 : description="Assume the system is an isolated molecule", &
544 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
545 10624 : CALL section_add_keyword(print_key, keyword)
546 10624 : CALL keyword_release(keyword)
547 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GEO", &
548 : description="Accuracy required for symmetry detection", &
549 10624 : default_r_val=1.0E-4_dp)
550 10624 : CALL section_add_keyword(print_key, keyword)
551 10624 : CALL keyword_release(keyword)
552 : CALL keyword_create(keyword, __LOCATION__, name="STANDARD_ORIENTATION", &
553 : description="Print molecular coordinates in standard orientation", &
554 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
555 10624 : CALL section_add_keyword(print_key, keyword)
556 10624 : CALL keyword_release(keyword)
557 : CALL keyword_create(keyword, __LOCATION__, name="INERTIA", &
558 : description="Print molecular inertia tensor", &
559 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
560 10624 : CALL section_add_keyword(print_key, keyword)
561 10624 : CALL keyword_release(keyword)
562 : CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_ELEMENTS", &
563 : description="Print symmetry elements", &
564 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
565 10624 : CALL section_add_keyword(print_key, keyword)
566 10624 : CALL keyword_release(keyword)
567 : CALL keyword_create(keyword, __LOCATION__, name="ALL", &
568 : description="Print all symmetry information", &
569 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
570 10624 : CALL section_add_keyword(print_key, keyword)
571 10624 : CALL keyword_release(keyword)
572 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION_MATRICES", &
573 : description="All the rotation matrices of the point group", &
574 10624 : default_l_val=.FALSE.)
575 10624 : CALL section_add_keyword(print_key, keyword)
576 10624 : CALL keyword_release(keyword)
577 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_SYMMETRY", &
578 : description="Check if calculated symmetry has expected value."// &
579 : " Use either Schoenfliess or Hermann-Maugin symbols", &
580 10624 : default_c_val="NONE")
581 10624 : CALL section_add_keyword(print_key, keyword)
582 10624 : CALL keyword_release(keyword)
583 10624 : CALL section_add_subsection(section, print_key)
584 10624 : CALL section_release(print_key)
585 :
586 : CALL cp_print_key_section_create(print_key, __LOCATION__, "molecules", &
587 : description="controls the output of information on the molecules", &
588 10624 : print_level=medium_print_level, filename="__STD_OUT__")
589 10624 : CALL section_add_subsection(section, print_key)
590 10624 : CALL section_release(print_key)
591 :
592 : CALL cp_print_key_section_create(print_key, __LOCATION__, "radii", &
593 : description="controls the output of radii information", unit_str="angstrom", &
594 10624 : print_level=high_print_level, filename="__STD_OUT__")
595 :
596 : CALL keyword_create(keyword, __LOCATION__, name="core_charges_radii", &
597 : description="If the printkey is activated controls the printing of the radii of the core charges", &
598 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
599 10624 : CALL section_add_keyword(print_key, keyword)
600 10624 : CALL keyword_release(keyword)
601 :
602 : CALL keyword_create(keyword, __LOCATION__, name="pgf_radii", &
603 : description="If the printkey is activated controls the printing of the core gaussian radii", &
604 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
605 10624 : CALL section_add_keyword(print_key, keyword)
606 10624 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="set_radii", &
609 : description="If the printkey is activated controls the printing of the set_radii", &
610 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
611 10624 : CALL section_add_keyword(print_key, keyword)
612 10624 : CALL keyword_release(keyword)
613 :
614 : CALL keyword_create(keyword, __LOCATION__, name="kind_radii", &
615 : description="If the printkey is activated controls the printing of the kind_radii", &
616 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
617 10624 : CALL section_add_keyword(print_key, keyword)
618 10624 : CALL keyword_release(keyword)
619 :
620 : CALL keyword_create(keyword, __LOCATION__, name="core_charge_radii", &
621 : description="If the printkey is activated controls the printing of the core_charge_radii", &
622 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
623 10624 : CALL section_add_keyword(print_key, keyword)
624 10624 : CALL keyword_release(keyword)
625 :
626 : CALL keyword_create(keyword, __LOCATION__, name="ppl_radii", &
627 : description="If the printkey is activated controls the printing of the "// &
628 : "pseudo potential local radii", &
629 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
630 10624 : CALL section_add_keyword(print_key, keyword)
631 10624 : CALL keyword_release(keyword)
632 :
633 : CALL keyword_create(keyword, __LOCATION__, name="ppnl_radii", &
634 : description="If the printkey is activated controls the printing of the "// &
635 : "pseudo potential non local radii", &
636 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
637 10624 : CALL section_add_keyword(print_key, keyword)
638 10624 : CALL keyword_release(keyword)
639 :
640 : CALL keyword_create(keyword, __LOCATION__, name="gapw_prj_radii", &
641 : description="If the printkey is activated controls the printing of the gapw projector radii", &
642 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
643 10624 : CALL section_add_keyword(print_key, keyword)
644 10624 : CALL keyword_release(keyword)
645 :
646 10624 : CALL section_add_subsection(section, print_key)
647 10624 : CALL section_release(print_key)
648 :
649 10624 : END SUBROUTINE create_subsys_print_section
650 :
651 : ! **************************************************************************************************
652 : !> \brief Creates the multipole section
653 : !> \param section the section to create
654 : !> \author teo
655 : ! **************************************************************************************************
656 10624 : SUBROUTINE create_multipole_section(section)
657 : TYPE(section_type), POINTER :: section
658 :
659 : TYPE(keyword_type), POINTER :: keyword
660 : TYPE(section_type), POINTER :: subsection
661 :
662 10624 : CPASSERT(.NOT. ASSOCIATED(section))
663 : CALL section_create(section, __LOCATION__, name="multipoles", &
664 : description="Specifies the dipoles and quadrupoles for particles.", &
665 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
666 :
667 10624 : NULLIFY (keyword, subsection)
668 : CALL section_create(subsection, __LOCATION__, name="dipoles", &
669 : description="Specifies the dipoles of the particles.", &
670 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
671 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
672 : description="The dipole components for each atom in the format: "// &
673 : "$D_x \ D_y \ D_z$", &
674 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
675 10624 : type_of_var=real_t, n_var=3)
676 10624 : CALL section_add_keyword(subsection, keyword)
677 10624 : CALL keyword_release(keyword)
678 10624 : CALL section_add_subsection(section, subsection)
679 10624 : CALL section_release(subsection)
680 :
681 : CALL section_create(subsection, __LOCATION__, name="quadrupoles", &
682 : description="Specifies the quadrupoles of the particles.", &
683 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
684 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
685 : description="The quadrupole components for each atom in the format: "// &
686 : "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
687 : repeats=.TRUE., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
688 10624 : type_of_var=real_t, n_var=6)
689 10624 : CALL section_add_keyword(subsection, keyword)
690 10624 : CALL keyword_release(keyword)
691 10624 : CALL section_add_subsection(section, subsection)
692 10624 : CALL section_release(subsection)
693 :
694 10624 : END SUBROUTINE create_multipole_section
695 :
696 : ! **************************************************************************************************
697 : !> \brief creates structure data section for output.. both subsys (for initialization)
698 : !> and motion section..
699 : !> \param print_key ...
700 : ! **************************************************************************************************
701 21248 : SUBROUTINE create_structure_data_section(print_key)
702 : TYPE(section_type), POINTER :: print_key
703 :
704 : TYPE(keyword_type), POINTER :: keyword
705 :
706 21248 : CPASSERT(.NOT. ASSOCIATED(print_key))
707 :
708 21248 : NULLIFY (keyword)
709 :
710 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="STRUCTURE_DATA", &
711 : description="Request the printing of special structure data during a structure "// &
712 : "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
713 21248 : print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="POSITION", variants=["POS"], &
716 : description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
717 : "by a list of their indices", &
718 : usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
719 42496 : type_of_var=integer_t)
720 21248 : CALL section_add_keyword(print_key, keyword)
721 21248 : CALL keyword_release(keyword)
722 :
723 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_SCALED", variants=["POS_SCALED"], &
724 : description="Print the position vectors in scaled coordinates of the atoms specified "// &
725 : "by a list of their indices", &
726 : usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
727 42496 : type_of_var=integer_t)
728 21248 : CALL section_add_keyword(print_key, keyword)
729 21248 : CALL keyword_release(keyword)
730 :
731 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCE", variants=["DIS"], &
732 : description="Print the distance between the atoms a and b specified by their indices", &
733 : usage="DISTANCE {integer} {integer}", n_var=2, repeats=.TRUE., &
734 42496 : type_of_var=integer_t)
735 21248 : CALL section_add_keyword(print_key, keyword)
736 21248 : CALL keyword_release(keyword)
737 :
738 : CALL keyword_create(keyword, __LOCATION__, name="ANGLE", variants=["ANG"], &
739 : description="Print the angle formed by the atoms specified by their indices", &
740 : usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.TRUE., &
741 42496 : type_of_var=integer_t)
742 21248 : CALL section_add_keyword(print_key, keyword)
743 21248 : CALL keyword_release(keyword)
744 :
745 : CALL keyword_create(keyword, __LOCATION__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
746 : description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
747 : "the atoms (b,c,d) specified by their indices", &
748 : usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
749 21248 : repeats=.TRUE., type_of_var=integer_t)
750 21248 : CALL section_add_keyword(print_key, keyword)
751 21248 : CALL keyword_release(keyword)
752 :
753 21248 : END SUBROUTINE create_structure_data_section
754 :
755 : ! **************************************************************************************************
756 : !> \brief Creates the velocity section
757 : !> \param section the section to create
758 : !> \author teo
759 : ! **************************************************************************************************
760 10624 : SUBROUTINE create_velocity_section(section)
761 : TYPE(section_type), POINTER :: section
762 :
763 : TYPE(keyword_type), POINTER :: keyword
764 :
765 10624 : CPASSERT(.NOT. ASSOCIATED(section))
766 : CALL section_create(section, __LOCATION__, name="velocity", &
767 : description="The velocities for simple systems or "// &
768 : "the centroid mode in PI runs, xyz format by default", &
769 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
770 10624 : NULLIFY (keyword)
771 : CALL keyword_create(keyword, __LOCATION__, name="PINT_UNIT", &
772 : description="Specify the units of measurement for the velocities "// &
773 : "(currently works only for the path integral code). "// &
774 : "All available CP2K units can be used.", &
775 : usage="PINT_UNIT angstrom*au_t^-1", &
776 10624 : default_c_val="bohr*au_t^-1")
777 10624 : CALL section_add_keyword(section, keyword)
778 10624 : CALL keyword_release(keyword)
779 :
780 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
781 : description="The atomic velocities in the format: "// &
782 : "$ v_x \ v_y \ v_z$ "// &
783 : "The same order as for the atomic coordinates is assumed.", &
784 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
785 10624 : type_of_var=real_t, n_var=3)
786 10624 : CALL section_add_keyword(section, keyword)
787 10624 : CALL keyword_release(keyword)
788 :
789 10624 : END SUBROUTINE create_velocity_section
790 :
791 : ! **************************************************************************************************
792 : !> \brief Creates the shell velocity section
793 : !> \param section the section to create
794 : !> \author teo
795 : ! **************************************************************************************************
796 10624 : SUBROUTINE create_shell_vel_section(section)
797 : TYPE(section_type), POINTER :: section
798 :
799 : TYPE(keyword_type), POINTER :: keyword
800 :
801 10624 : CPASSERT(.NOT. ASSOCIATED(section))
802 : CALL section_create(section, __LOCATION__, name="shell_velocity", &
803 : description="The velocities of shells for shell-model potentials, "// &
804 : "in xyz format ", &
805 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
806 10624 : NULLIFY (keyword)
807 :
808 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
809 : description="The shell particle velocities in the format: "// &
810 : "$v_x \ v_y \ v_z$ "// &
811 : "The same order as for the shell particle coordinates is assumed.", &
812 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
813 10624 : type_of_var=real_t, n_var=3)
814 10624 : CALL section_add_keyword(section, keyword)
815 10624 : CALL keyword_release(keyword)
816 :
817 10624 : END SUBROUTINE create_shell_vel_section
818 :
819 : ! **************************************************************************************************
820 : !> \brief Creates the shell velocity section
821 : !> \param section the section to create
822 : !> \author teo
823 : ! **************************************************************************************************
824 10624 : SUBROUTINE create_core_vel_section(section)
825 : TYPE(section_type), POINTER :: section
826 :
827 : TYPE(keyword_type), POINTER :: keyword
828 :
829 10624 : CPASSERT(.NOT. ASSOCIATED(section))
830 : CALL section_create(section, __LOCATION__, name="core_velocity", &
831 : description="The velocities of cores for shell-model potentials, "// &
832 : "in xyz format ", &
833 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
834 10624 : NULLIFY (keyword)
835 :
836 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
837 : description="The core particle velocities in the format: "// &
838 : "$v_x \ v_y \ v_z$ "// &
839 : "The same order as for the core particle coordinates is assumed.", &
840 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
841 10624 : type_of_var=real_t, n_var=3)
842 10624 : CALL section_add_keyword(section, keyword)
843 10624 : CALL keyword_release(keyword)
844 :
845 10624 : END SUBROUTINE create_core_vel_section
846 :
847 : ! **************************************************************************************************
848 : !> \brief Creates the &POTENTIAL section
849 : !> \param section the section to create
850 : !> \author teo
851 : ! **************************************************************************************************
852 10624 : SUBROUTINE create_potential_section(section)
853 : TYPE(section_type), POINTER :: section
854 :
855 : TYPE(keyword_type), POINTER :: keyword
856 :
857 : CALL section_create(section, __LOCATION__, name="potential", &
858 : description="Section used to specify Potentials.", &
859 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
860 10624 : NULLIFY (keyword)
861 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
862 : description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
863 10624 : repeats=.TRUE., type_of_var=lchar_t)
864 10624 : CALL section_add_keyword(section, keyword)
865 10624 : CALL keyword_release(keyword)
866 :
867 10624 : END SUBROUTINE create_potential_section
868 :
869 : ! **************************************************************************************************
870 : !> \brief Creates the &KG_POTENTIAL section
871 : !> \param section the section to create
872 : !> \author JGH
873 : ! **************************************************************************************************
874 10624 : SUBROUTINE create_kgpot_section(section)
875 : TYPE(section_type), POINTER :: section
876 :
877 : TYPE(keyword_type), POINTER :: keyword
878 :
879 : CALL section_create(section, __LOCATION__, name="kg_potential", &
880 : description="Section used to specify KG Potentials.", &
881 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
882 10624 : NULLIFY (keyword)
883 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
884 : description="CP2K KG TNADD Potential Standard Format (TNADD)", &
885 10624 : repeats=.TRUE., type_of_var=lchar_t)
886 10624 : CALL section_add_keyword(section, keyword)
887 10624 : CALL keyword_release(keyword)
888 :
889 10624 : END SUBROUTINE create_kgpot_section
890 :
891 : ! **************************************************************************************************
892 : !> \brief Creates the &BASIS section
893 : !> \param section the section to create
894 : !> \author teo
895 : ! **************************************************************************************************
896 21248 : SUBROUTINE create_basis_section(section)
897 : TYPE(section_type), POINTER :: section
898 :
899 : TYPE(keyword_type), POINTER :: keyword
900 :
901 : CALL section_create(section, __LOCATION__, name="BASIS", &
902 : description="Section used to specify a general basis set for QM calculations.", &
903 21248 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
904 :
905 21248 : NULLIFY (keyword)
906 :
907 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
908 : description="The type of basis set defined in this section.", &
909 : lone_keyword_c_val="Orbital", &
910 21248 : usage="Orbital", default_c_val="Orbital")
911 21248 : CALL section_add_keyword(section, keyword)
912 21248 : CALL keyword_release(keyword)
913 :
914 : CALL keyword_create( &
915 : keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
916 : repeats=.TRUE., type_of_var=lchar_t, &
917 : description="CP2K Basis Set Standard Format:"//newline//newline// &
918 : "```"//newline// &
919 : "Element symbol Name of the basis set Alias names"//newline// &
920 : "nset (repeat the following block of lines nset times)"//newline// &
921 : "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
922 : "a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//newline// &
923 : "a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//newline// &
924 : " . . . . ."//newline// &
925 : " . . . . ."//newline// &
926 : " . . . . ."//newline// &
927 : "a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//newline// &
928 : "a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//newline// &
929 : newline// &
930 : newline// &
931 : "nset : Number of exponent sets"//newline// &
932 : "n : Principle quantum number (only for orbital label printing)"//newline// &
933 : "lmax : Maximum angular momentum quantum number l"//newline// &
934 : "lmin : Minimum angular momentum quantum number l"//newline// &
935 : "nshell(l): Number of shells for angular momentum quantum number l"//newline// &
936 : "a : Exponent"//newline// &
937 : "c : Contraction coefficient"//newline// &
938 21248 : "```")
939 21248 : CALL section_add_keyword(section, keyword)
940 21248 : CALL keyword_release(keyword)
941 :
942 21248 : END SUBROUTINE create_basis_section
943 :
944 : ! **************************************************************************************************
945 : !> \brief Creates the &COORD section
946 : !> \param section the section to create
947 : !> \author teo
948 : ! **************************************************************************************************
949 10624 : SUBROUTINE create_coord_section(section)
950 : TYPE(section_type), POINTER :: section
951 :
952 : TYPE(keyword_type), POINTER :: keyword
953 :
954 10624 : CPASSERT(.NOT. ASSOCIATED(section))
955 : CALL section_create(section, __LOCATION__, name="coord", &
956 : description="The coordinates for simple systems (like small QM cells) "// &
957 : "are specified here by default using explicit XYZ coordinates. "// &
958 : "Simple products and fractions combined with functions of a single "// &
959 : "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
960 : "More complex systems should be given via an external coordinate "// &
961 : "file in the SUBSYS%TOPOLOGY section.", &
962 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
963 10624 : NULLIFY (keyword)
964 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
965 : description='Specify the unit of measurement for the coordinates in input'// &
966 : "All available CP2K units can be used.", &
967 10624 : usage="UNIT angstrom", default_c_val="angstrom")
968 10624 : CALL section_add_keyword(section, keyword)
969 10624 : CALL keyword_release(keyword)
970 :
971 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
972 : description='Specify if the coordinates in input are scaled. '// &
973 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
974 : usage="SCALED F", default_l_val=.FALSE., &
975 10624 : lone_keyword_l_val=.TRUE.)
976 10624 : CALL section_add_keyword(section, keyword)
977 10624 : CALL keyword_release(keyword)
978 :
979 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
980 : description="The atomic coordinates in the format:"//newline//newline// &
981 : "`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
982 : "The `MOLNAME` is optional. If not provided the molecule name "// &
983 : "is internally created. All other fields after `MOLNAME` are simply ignored.", &
984 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {String}}", &
985 10624 : type_of_var=lchar_t)
986 10624 : CALL section_add_keyword(section, keyword)
987 10624 : CALL keyword_release(keyword)
988 10624 : END SUBROUTINE create_coord_section
989 :
990 : ! **************************************************************************************************
991 : !> \brief Creates the &SHELL_COORD section
992 : !> \param section the section to create
993 : !> \author teo
994 : ! **************************************************************************************************
995 10624 : SUBROUTINE create_shell_coord_section(section)
996 : TYPE(section_type), POINTER :: section
997 :
998 : TYPE(keyword_type), POINTER :: keyword
999 :
1000 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1001 : CALL section_create(section, __LOCATION__, name="shell_coord", &
1002 : description="The shell coordinates for the shell-model potentials"// &
1003 : " xyz format with an additional column for the index of the corresponding particle", &
1004 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1005 10624 : NULLIFY (keyword)
1006 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1007 : description='Specify the unit of measurement for the coordinates in input'// &
1008 : "All available CP2K units can be used.", &
1009 10624 : usage="UNIT angstrom", default_c_val="angstrom")
1010 10624 : CALL section_add_keyword(section, keyword)
1011 10624 : CALL keyword_release(keyword)
1012 :
1013 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
1014 : description='Specify if the coordinates in input are scaled. '// &
1015 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
1016 : usage="SCALED F", default_l_val=.FALSE., &
1017 10624 : lone_keyword_l_val=.TRUE.)
1018 10624 : CALL section_add_keyword(section, keyword)
1019 10624 : CALL keyword_release(keyword)
1020 :
1021 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1022 : description="The shell particle coordinates in the format:"//newline//newline// &
1023 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1024 : "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
1025 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1026 10624 : type_of_var=lchar_t)
1027 10624 : CALL section_add_keyword(section, keyword)
1028 10624 : CALL keyword_release(keyword)
1029 :
1030 10624 : END SUBROUTINE create_shell_coord_section
1031 :
1032 : ! **************************************************************************************************
1033 : !> \brief Creates the &core_COORD section
1034 : !> \param section the section to create
1035 : !> \author teo
1036 : ! **************************************************************************************************
1037 10624 : SUBROUTINE create_core_coord_section(section)
1038 : TYPE(section_type), POINTER :: section
1039 :
1040 : TYPE(keyword_type), POINTER :: keyword
1041 :
1042 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1043 : CALL section_create(section, __LOCATION__, name="core_coord", &
1044 : description="The core coordinates for the shell-model potentials"// &
1045 : " xyz format with an additional column for the index of the corresponding particle", &
1046 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1047 10624 : NULLIFY (keyword)
1048 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1049 : description='Specify the unit of measurement for the coordinates in input'// &
1050 : "All available CP2K units can be used.", &
1051 10624 : usage="UNIT angstrom", default_c_val="angstrom")
1052 10624 : CALL section_add_keyword(section, keyword)
1053 10624 : CALL keyword_release(keyword)
1054 :
1055 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
1056 : description='Specify if the coordinates in input are scaled. '// &
1057 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
1058 : usage="SCALED F", default_l_val=.FALSE., &
1059 10624 : lone_keyword_l_val=.TRUE.)
1060 10624 : CALL section_add_keyword(section, keyword)
1061 10624 : CALL keyword_release(keyword)
1062 :
1063 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1064 : description="The core particle coordinates in the format:"//newline//newline// &
1065 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1066 : "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1067 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1068 10624 : type_of_var=lchar_t)
1069 10624 : CALL section_add_keyword(section, keyword)
1070 10624 : CALL keyword_release(keyword)
1071 :
1072 10624 : END SUBROUTINE create_core_coord_section
1073 :
1074 : ! **************************************************************************************************
1075 : !> \brief Creates the QM/MM section
1076 : !> \param section the section to create
1077 : !> \author teo
1078 : ! **************************************************************************************************
1079 10624 : SUBROUTINE create_kind_section(section)
1080 : TYPE(section_type), POINTER :: section
1081 :
1082 : TYPE(keyword_type), POINTER :: keyword
1083 : TYPE(section_type), POINTER :: subsection
1084 :
1085 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1086 :
1087 : CALL section_create(section, __LOCATION__, name="KIND", &
1088 : description="Defines settings shared by atoms of the same kind, such as basis sets, "// &
1089 : "pseudopotentials, all-electron treatment, and atom-centered grids.", &
1090 10624 : n_keywords=20, n_subsections=1, repeats=.TRUE.)
1091 :
1092 10624 : NULLIFY (keyword)
1093 :
1094 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1095 : description="The name of the kind described in this section.", &
1096 10624 : usage="H", default_c_val="DEFAULT")
1097 10624 : CALL section_add_keyword(section, keyword)
1098 10624 : CALL keyword_release(keyword)
1099 :
1100 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", &
1101 : description="Selects a Gaussian basis set for this kind. The default type is ORB and the default "// &
1102 : "form is GTO; NONE implies no basis and is meaningful for ghost atoms. Possible values for TYPE are "// &
1103 : "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1104 : "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1105 : "If a value for FORM is given, also TYPE has to be set explicitly.", &
1106 : usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=[" ", " ", " "], &
1107 : citations=[VandeVondele2005a, VandeVondele2007], &
1108 63744 : repeats=.TRUE., n_var=-1)
1109 10624 : CALL section_add_keyword(section, keyword)
1110 10624 : CALL keyword_release(keyword)
1111 :
1112 : ! old type basis set input keywords
1113 : ! kept for backward compatibility
1114 : CALL keyword_create( &
1115 : keyword, __LOCATION__, name="AUX_BASIS_SET", &
1116 : variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
1117 : description="The auxiliary basis set (GTO type)", &
1118 : usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
1119 : n_var=1, &
1120 : deprecation_notice="use 'BASIS_SET AUX ...' instead", &
1121 10624 : removed=.TRUE.)
1122 10624 : CALL section_add_keyword(section, keyword)
1123 10624 : CALL keyword_release(keyword)
1124 :
1125 : CALL keyword_create( &
1126 : keyword, __LOCATION__, name="RI_AUX_BASIS_SET", &
1127 : variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
1128 : description="The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1129 : usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
1130 : n_var=1, &
1131 : deprecation_notice="Use 'BASIS_SET RI_AUX ...' instead.", &
1132 10624 : removed=.TRUE.)
1133 10624 : CALL section_add_keyword(section, keyword)
1134 10624 : CALL keyword_release(keyword)
1135 :
1136 : CALL keyword_create( &
1137 : keyword, __LOCATION__, name="LRI_BASIS_SET", &
1138 : variants=s2a("LRI_BASIS"), &
1139 : description="The local resolution of identity basis set (GTO type)", &
1140 : usage="LRI_BASIS_SET", default_c_val=" ", &
1141 : n_var=1, &
1142 : deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1143 10624 : removed=.TRUE.)
1144 10624 : CALL section_add_keyword(section, keyword)
1145 10624 : CALL keyword_release(keyword)
1146 :
1147 : CALL keyword_create( &
1148 : keyword, __LOCATION__, name="AUX_FIT_BASIS_SET", &
1149 : variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
1150 : description="The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1151 : usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
1152 : citations=[Guidon2010], &
1153 : n_var=1, &
1154 : deprecation_notice="Use 'BASIS_SET AUX_FIT ...' instead.", &
1155 21248 : removed=.TRUE.)
1156 10624 : CALL section_add_keyword(section, keyword)
1157 10624 : CALL keyword_release(keyword)
1158 : ! end of old basis set keywords
1159 :
1160 : CALL keyword_create(keyword, __LOCATION__, name="ELEC_CONF", &
1161 : description="Specifies the electronic configuration used in construction the "// &
1162 : "atomic initial guess (see the pseudo potential file for the default values).", &
1163 : usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1164 10624 : n_var=-1, type_of_var=integer_t)
1165 10624 : CALL section_add_keyword(section, keyword)
1166 10624 : CALL keyword_release(keyword)
1167 :
1168 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CORRECTION", &
1169 : description="Corrects the effective nuclear charge", &
1170 : usage="CORE_CORRECTION 1.0", n_var=1, &
1171 10624 : default_r_val=0.0_dp)
1172 10624 : CALL section_add_keyword(section, keyword)
1173 10624 : CALL keyword_release(keyword)
1174 :
1175 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIZATION", &
1176 : description="The magnetization used in the atomic initial guess. "// &
1177 : "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1178 : usage="MAGNETIZATION 0.5", n_var=1, &
1179 10624 : default_r_val=0.0_dp)
1180 10624 : CALL section_add_keyword(section, keyword)
1181 10624 : CALL keyword_release(keyword)
1182 :
1183 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
1184 : variants=["ELEMENT_SYMBOL"], &
1185 : description="The element of the actual kind "// &
1186 : "(if not given it is inferred from the kind name)", &
1187 21248 : usage="ELEMENT O", type_of_var=char_t, n_var=1)
1188 10624 : CALL section_add_keyword(section, keyword)
1189 10624 : CALL keyword_release(keyword)
1190 :
1191 : CALL keyword_create(keyword, __LOCATION__, name="MASS", &
1192 : variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
1193 : description="The mass of the atom "// &
1194 : "(if negative or non present it is inferred from the element symbol)", &
1195 10624 : usage="MASS 2.0", type_of_var=real_t, n_var=1)
1196 10624 : CALL section_add_keyword(section, keyword)
1197 10624 : CALL keyword_release(keyword)
1198 :
1199 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
1200 : description="The name of the file where to find this kinds pseudopotential."// &
1201 : " Default file is specified in DFT section.", &
1202 10624 : usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1203 10624 : CALL section_add_keyword(section, keyword)
1204 10624 : CALL keyword_release(keyword)
1205 :
1206 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
1207 : description="The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1208 : deprecation_notice="Use 'POTENTIAL <TYPE> ...' instead.", &
1209 10624 : usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1210 10624 : CALL section_add_keyword(section, keyword)
1211 10624 : CALL keyword_release(keyword)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL", &
1214 : variants=["POT"], &
1215 : description= &
1216 : "The type (ECP, ALL, GTH, UPS) and name of the "// &
1217 : "pseudopotential for the defined kind. Use GTH potentials "// &
1218 : "for most GPW calculations, ECP for Gaussian-integral effective core "// &
1219 : "potentials, and ALL for all-electron calculations.", &
1220 : usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, &
1221 : default_c_vals=[" ", " "], &
1222 74368 : citations=[Goedecker1996, Hartwigsen1998, Krack2005], n_var=-1)
1223 10624 : CALL section_add_keyword(section, keyword)
1224 10624 : CALL keyword_release(keyword)
1225 :
1226 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL_FILE_NAME", &
1227 : description="The name of the file where to find this kinds KG potential."// &
1228 : " Default file is specified in DFT section.", &
1229 10624 : usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1230 10624 : CALL section_add_keyword(section, keyword)
1231 10624 : CALL keyword_release(keyword)
1232 :
1233 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL", &
1234 : variants=["KG_POT"], &
1235 : description="The name of the non-additive atomic kinetic energy potential.", &
1236 21248 : usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1237 10624 : CALL section_add_keyword(section, keyword)
1238 10624 : CALL keyword_release(keyword)
1239 :
1240 : CALL keyword_create(keyword, __LOCATION__, name="ECP_SEMI_LOCAL", &
1241 : description="Use ECPs in the original semi-local form."// &
1242 : " This requires the availability of the corresponding integral library."// &
1243 : " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1244 10624 : usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1245 10624 : CALL section_add_keyword(section, keyword)
1246 10624 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="COVALENT_RADIUS", &
1249 : description="Use this covalent radius (in Angstrom) for all atoms of "// &
1250 : "the atomic kind instead of the internally tabulated default value", &
1251 : usage="COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1252 10624 : unit_str="angstrom")
1253 10624 : CALL section_add_keyword(section, keyword)
1254 10624 : CALL keyword_release(keyword)
1255 :
1256 : CALL keyword_create(keyword, __LOCATION__, name="VDW_RADIUS", &
1257 : description="Use this van der Waals radius (in Angstrom) for all atoms of "// &
1258 : "the atomic kind instead of the internally tabulated default value", &
1259 10624 : usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1260 10624 : CALL section_add_keyword(section, keyword)
1261 10624 : CALL keyword_release(keyword)
1262 :
1263 : CALL keyword_create(keyword, __LOCATION__, name="HARD_EXP_RADIUS", &
1264 : description="The region where the hard density is supposed to be confined"// &
1265 : " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1266 10624 : usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1267 10624 : CALL section_add_keyword(section, keyword)
1268 10624 : CALL keyword_release(keyword)
1269 :
1270 : CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
1271 : description="Max radius for the basis functions used to"// &
1272 : " generate the local projectors in GAPW [Bohr]", &
1273 10624 : usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1274 10624 : CALL section_add_keyword(section, keyword)
1275 10624 : CALL keyword_release(keyword)
1276 :
1277 : CALL keyword_create(keyword, __LOCATION__, name="RHO0_EXP_RADIUS", &
1278 : description="the radius which defines the atomic region where "// &
1279 : "the hard compensation density is confined. "// &
1280 : "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1281 10624 : usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1282 10624 : CALL section_add_keyword(section, keyword)
1283 10624 : CALL keyword_release(keyword)
1284 :
1285 : CALL keyword_create(keyword, __LOCATION__, name="LEBEDEV_GRID", &
1286 : description="GAPW: size of the angular Lebedev grid used for "// &
1287 : "atom-centered integrations for this kind.", &
1288 10624 : usage="LEBEDEV_GRID 40", default_i_val=50)
1289 10624 : CALL section_add_keyword(section, keyword)
1290 10624 : CALL keyword_release(keyword)
1291 :
1292 : CALL keyword_create(keyword, __LOCATION__, name="RADIAL_GRID", &
1293 : description="GAPW: number of radial grid points used for atom-centered "// &
1294 : "integrations for this kind.", &
1295 10624 : usage="RADIAL_GRID 70", default_i_val=50)
1296 10624 : CALL section_add_keyword(section, keyword)
1297 10624 : CALL keyword_release(keyword)
1298 :
1299 : CALL keyword_create(keyword, __LOCATION__, name="MM_RADIUS", &
1300 : description="Defines the radius of the electrostatic multipole "// &
1301 : "of the atom in Fist. This radius applies to the charge, the "// &
1302 : "dipole and the quadrupole. When zero, the atom is treated as "// &
1303 : "a point multipole, otherwise it is treated as a Gaussian "// &
1304 : "charge distribution with the given radius: "// &
1305 : "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1306 : "a normalization constant. In the core-shell model, only the "// &
1307 : "shell is treated as a Gaussian and the core is always a point "// &
1308 : "charge.", &
1309 : usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
1310 10624 : unit_str="angstrom", n_var=1)
1311 10624 : CALL section_add_keyword(section, keyword)
1312 10624 : CALL keyword_release(keyword)
1313 :
1314 : CALL keyword_create(keyword, __LOCATION__, name="DFTB3_PARAM", &
1315 : description="The third order parameter (derivative of hardness) used in "// &
1316 : "diagonal DFTB3 correction.", &
1317 10624 : usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1318 10624 : CALL section_add_keyword(section, keyword)
1319 10624 : CALL keyword_release(keyword)
1320 :
1321 : CALL keyword_create(keyword, __LOCATION__, name="LMAX_DFTB", &
1322 : description="The maximum l-quantum number of the DFTB basis for this kind.", &
1323 10624 : usage="LMAX_DFTB 1", default_i_val=-1)
1324 10624 : CALL section_add_keyword(section, keyword)
1325 10624 : CALL keyword_release(keyword)
1326 :
1327 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
1328 : description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1329 10624 : usage="MAO 4", default_i_val=-1)
1330 10624 : CALL section_add_keyword(section, keyword)
1331 10624 : CALL keyword_release(keyword)
1332 :
1333 : ! Logicals
1334 : CALL keyword_create(keyword, __LOCATION__, name="SE_P_ORBITALS_ON_H", &
1335 : description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1336 : " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1337 : " It is ignored in all other cases. ", &
1338 10624 : usage="SE_P_ORBITALS_ON_H", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1339 10624 : CALL section_add_keyword(section, keyword)
1340 10624 : CALL keyword_release(keyword)
1341 :
1342 : CALL keyword_create(keyword, __LOCATION__, name="GPW_TYPE", &
1343 : description="Force one type to be treated by the GPW scheme,"// &
1344 : " whatever are its primitives, even if the GAPW method is used", &
1345 10624 : usage="GPW_TYPE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1346 10624 : CALL section_add_keyword(section, keyword)
1347 10624 : CALL keyword_release(keyword)
1348 :
1349 : CALL keyword_create(keyword, __LOCATION__, &
1350 : name="GHOST", &
1351 : description="This keyword makes all atoms of this kind "// &
1352 : "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1353 : "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1354 : "or to have a non-interacting particle with BASIS_SET NONE", &
1355 : usage="GHOST", &
1356 : default_l_val=.FALSE., &
1357 10624 : lone_keyword_l_val=.TRUE.)
1358 10624 : CALL section_add_keyword(section, keyword)
1359 10624 : CALL keyword_release(keyword)
1360 :
1361 : CALL keyword_create(keyword, __LOCATION__, &
1362 : name="MONOVALENT", &
1363 : description="This keyword makes all atoms of this kind monovalent, i.e. with "// &
1364 : "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1365 : "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1366 : usage="MONOVALENT", &
1367 : default_l_val=.FALSE., &
1368 10624 : lone_keyword_l_val=.TRUE.)
1369 10624 : CALL section_add_keyword(section, keyword)
1370 10624 : CALL keyword_release(keyword)
1371 :
1372 : CALL keyword_create(keyword, __LOCATION__, &
1373 : name="FLOATING_BASIS_CENTER", &
1374 : description="This keyword makes all atoms of this kind "// &
1375 : "floating functions, i.e. without pseudo or nuclear charge"// &
1376 : " which are subject to a geometry optimization in the outer SCF.", &
1377 : usage="FLOATING_BASIS_CENTER", &
1378 : default_l_val=.FALSE., &
1379 10624 : lone_keyword_l_val=.TRUE.)
1380 10624 : CALL section_add_keyword(section, keyword)
1381 10624 : CALL keyword_release(keyword)
1382 :
1383 : CALL keyword_create(keyword, __LOCATION__, &
1384 : name="NO_OPTIMIZE", &
1385 : description="Skip optimization of this type (used in specific basis set or"// &
1386 : " potential optimization schemes)", &
1387 : usage="NO_OPTIMIZE", &
1388 : default_l_val=.FALSE., &
1389 10624 : lone_keyword_l_val=.TRUE.)
1390 10624 : CALL section_add_keyword(section, keyword)
1391 10624 : CALL keyword_release(keyword)
1392 :
1393 : CALL keyword_create(keyword, __LOCATION__, name="PAO_BASIS_SIZE", &
1394 : description="The block size used for the polarized atomic orbital basis. "// &
1395 : "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1396 : "below one will disables the PAO method for the given atomic kind. "// &
1397 10624 : "By default PAO is disbabled.", default_i_val=0)
1398 10624 : CALL section_add_keyword(section, keyword)
1399 10624 : CALL keyword_release(keyword)
1400 :
1401 : CALL keyword_create(keyword, __LOCATION__, name="PAO_MODEL_FILE", type_of_var=lchar_t, &
1402 10624 : description="The filename of the PyTorch model for predicting PAO basis sets.")
1403 10624 : CALL section_add_keyword(section, keyword)
1404 10624 : CALL keyword_release(keyword)
1405 :
1406 10624 : NULLIFY (subsection)
1407 10624 : CALL create_pao_potential_section(subsection)
1408 10624 : CALL section_add_subsection(section, subsection)
1409 10624 : CALL section_release(subsection)
1410 :
1411 10624 : CALL create_pao_descriptor_section(subsection)
1412 10624 : CALL section_add_subsection(section, subsection)
1413 10624 : CALL section_release(subsection)
1414 :
1415 10624 : CALL create_basis_section(subsection)
1416 10624 : CALL section_add_subsection(section, subsection)
1417 10624 : CALL section_release(subsection)
1418 :
1419 10624 : CALL create_potential_section(subsection)
1420 10624 : CALL section_add_subsection(section, subsection)
1421 10624 : CALL section_release(subsection)
1422 :
1423 10624 : CALL create_kgpot_section(subsection)
1424 10624 : CALL section_add_subsection(section, subsection)
1425 10624 : CALL section_release(subsection)
1426 :
1427 10624 : CALL create_dft_plus_u_section(subsection)
1428 10624 : CALL section_add_subsection(section, subsection)
1429 10624 : CALL section_release(subsection)
1430 :
1431 10624 : CALL create_bs_section(subsection)
1432 10624 : CALL section_add_subsection(section, subsection)
1433 10624 : CALL section_release(subsection)
1434 :
1435 10624 : END SUBROUTINE create_kind_section
1436 :
1437 : ! **************************************************************************************************
1438 : !> \brief Creates the PAO_POTENTIAL section
1439 : !> \param section the section to create
1440 : !> \author Ole Schuett
1441 : ! **************************************************************************************************
1442 10624 : SUBROUTINE create_pao_potential_section(section)
1443 : TYPE(section_type), POINTER :: section
1444 :
1445 : TYPE(keyword_type), POINTER :: keyword
1446 :
1447 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1448 10624 : NULLIFY (keyword)
1449 :
1450 : CALL section_create(section, __LOCATION__, name="PAO_POTENTIAL", repeats=.TRUE., &
1451 10624 : description="Settings of the PAO potentials, which are atomic kind specific.")
1452 :
1453 : CALL keyword_create(keyword, __LOCATION__, name="MAXL", &
1454 : description="Maximum angular moment of the potential "// &
1455 10624 : "(must be an even number).", default_i_val=0)
1456 10624 : CALL section_add_keyword(section, keyword)
1457 10624 : CALL keyword_release(keyword)
1458 :
1459 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1460 : description="Exponent of the Gaussian potential term.", &
1461 10624 : default_r_val=1.0_dp)
1462 10624 : CALL section_add_keyword(section, keyword)
1463 10624 : CALL keyword_release(keyword)
1464 :
1465 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1466 : description="Weight of Gaussian potential term.", &
1467 10624 : default_r_val=1.0_dp)
1468 10624 : CALL section_add_keyword(section, keyword)
1469 10624 : CALL keyword_release(keyword)
1470 :
1471 : CALL keyword_create(keyword, __LOCATION__, name="MAX_PROJECTOR", &
1472 : description="Maximum angular moment of the potential's projectors. "// &
1473 10624 : "Used only by the GTH parametrization", default_i_val=2)
1474 10624 : CALL section_add_keyword(section, keyword)
1475 10624 : CALL keyword_release(keyword)
1476 :
1477 10624 : END SUBROUTINE create_pao_potential_section
1478 :
1479 : ! **************************************************************************************************
1480 : !> \brief Creates the PAO_DESCRIPTOR section
1481 : !> \param section the section to create
1482 : !> \author Ole Schuett
1483 : ! **************************************************************************************************
1484 10624 : SUBROUTINE create_pao_descriptor_section(section)
1485 : TYPE(section_type), POINTER :: section
1486 :
1487 : TYPE(keyword_type), POINTER :: keyword
1488 :
1489 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1490 10624 : NULLIFY (keyword)
1491 :
1492 : CALL section_create(section, __LOCATION__, name="PAO_DESCRIPTOR", repeats=.TRUE., &
1493 10624 : description="Settings of the PAO descriptor, which are atomic kind specific.")
1494 :
1495 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1496 : description="Exponent of the Gaussian potential term.", &
1497 10624 : default_r_val=1.0_dp)
1498 10624 : CALL section_add_keyword(section, keyword)
1499 10624 : CALL keyword_release(keyword)
1500 :
1501 : CALL keyword_create(keyword, __LOCATION__, name="SCREENING", &
1502 : description="Exponent of the Gaussian screening.", &
1503 10624 : default_r_val=0.2_dp)
1504 10624 : CALL section_add_keyword(section, keyword)
1505 10624 : CALL keyword_release(keyword)
1506 :
1507 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1508 : description="Weight of Gaussian potential term.", &
1509 10624 : default_r_val=1.0_dp)
1510 10624 : CALL section_add_keyword(section, keyword)
1511 10624 : CALL keyword_release(keyword)
1512 :
1513 10624 : END SUBROUTINE create_pao_descriptor_section
1514 :
1515 : ! **************************************************************************************************
1516 : !> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1517 : !> different from default in initialization of the density matrix
1518 : !> it works only with GUESS ATOMIC
1519 : !> \param section ...
1520 : !> \date 05.08.2009
1521 : !> \author MI
1522 : !> \version 1.0
1523 : ! **************************************************************************************************
1524 10624 : SUBROUTINE create_bs_section(section)
1525 :
1526 : TYPE(section_type), POINTER :: section
1527 :
1528 : TYPE(keyword_type), POINTER :: keyword
1529 : TYPE(section_type), POINTER :: subsection
1530 :
1531 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1532 :
1533 : CALL section_create(section, __LOCATION__, &
1534 : name="BS", &
1535 : description="Define the required atomic orbital occupation "// &
1536 : "assigned in initialization of the density matrix, by adding or "// &
1537 : "subtracting electrons from specific angular momentum channels. "// &
1538 : "It works only with GUESS ATOMIC.", &
1539 : n_keywords=0, &
1540 : n_subsections=2, &
1541 10624 : repeats=.FALSE.)
1542 :
1543 10624 : NULLIFY (keyword, subsection)
1544 :
1545 : CALL keyword_create(keyword, __LOCATION__, &
1546 : name="_SECTION_PARAMETERS_", &
1547 : description="controls the activation of the BS section", &
1548 : usage="&BS ON", &
1549 : default_l_val=.FALSE., &
1550 10624 : lone_keyword_l_val=.TRUE.)
1551 10624 : CALL section_add_keyword(section, keyword)
1552 10624 : CALL keyword_release(keyword)
1553 :
1554 : CALL section_create(subsection, __LOCATION__, name="ALPHA", description="alpha spin", &
1555 : n_keywords=3, &
1556 : n_subsections=0, &
1557 10624 : repeats=.FALSE.)
1558 :
1559 : CALL keyword_create(keyword, __LOCATION__, &
1560 : name="NEL", &
1561 : description="Orbital ccupation change per angular momentum quantum number. "// &
1562 : "In unrestricted calculations applied to spin alpha.", &
1563 : repeats=.FALSE., &
1564 : n_var=-1, &
1565 : default_i_val=-1, &
1566 10624 : usage="NEL 2")
1567 10624 : CALL section_add_keyword(subsection, keyword)
1568 10624 : CALL keyword_release(keyword)
1569 :
1570 : CALL keyword_create(keyword, __LOCATION__, &
1571 : name="L", &
1572 : variants=["L"], &
1573 : description="Angular momentum quantum number of the "// &
1574 : "orbitals whose occupation is changed", &
1575 : repeats=.FALSE., &
1576 : n_var=-1, &
1577 : default_i_val=-1, &
1578 21248 : usage="L 2")
1579 10624 : CALL section_add_keyword(subsection, keyword)
1580 10624 : CALL keyword_release(keyword)
1581 :
1582 : CALL keyword_create(keyword, __LOCATION__, &
1583 : name="N", &
1584 : variants=["N"], &
1585 : description="Principal quantum number of the "// &
1586 : "orbitals whose occupation is changed. "// &
1587 : "Default is the first not occupied", &
1588 : repeats=.FALSE., &
1589 : n_var=-1, &
1590 : default_i_val=0, &
1591 21248 : usage="N 2")
1592 10624 : CALL section_add_keyword(subsection, keyword)
1593 10624 : CALL keyword_release(keyword)
1594 10624 : CALL section_add_subsection(section, subsection)
1595 10624 : CALL section_release(subsection)
1596 :
1597 : CALL section_create(subsection, __LOCATION__, name="BETA", description="beta spin", &
1598 : n_keywords=3, &
1599 : n_subsections=0, &
1600 10624 : repeats=.FALSE.)
1601 :
1602 : CALL keyword_create(keyword, __LOCATION__, &
1603 : name="NEL", &
1604 : description="Orbital ccupation change per angular momentum quantum number. "// &
1605 : "Applied to spin beta and active only in unrestricted calculations.", &
1606 : repeats=.FALSE., &
1607 : n_var=-1, &
1608 : default_i_val=-1, &
1609 10624 : usage="NEL 2")
1610 10624 : CALL section_add_keyword(subsection, keyword)
1611 10624 : CALL keyword_release(keyword)
1612 :
1613 : CALL keyword_create(keyword, __LOCATION__, &
1614 : name="L", &
1615 : description="Angular momentum quantum number of the "// &
1616 : "orbitals of beta spin whose occupation is changed. "// &
1617 : "Active only for unrestricted calculations", &
1618 : repeats=.FALSE., &
1619 : n_var=-1, &
1620 : default_i_val=-1, &
1621 10624 : usage="L 2")
1622 10624 : CALL section_add_keyword(subsection, keyword)
1623 10624 : CALL keyword_release(keyword)
1624 :
1625 : CALL keyword_create(keyword, __LOCATION__, &
1626 : name="N", &
1627 : description="Principal quantum number of the "// &
1628 : "orbitals of beta spin whose occupation is changed. "// &
1629 : "Default is the first not occupied. "// &
1630 : "Active only for unrestricted calculations", &
1631 : repeats=.FALSE., &
1632 : n_var=-1, &
1633 : default_i_val=0, &
1634 10624 : usage="N 2")
1635 10624 : CALL section_add_keyword(subsection, keyword)
1636 10624 : CALL keyword_release(keyword)
1637 :
1638 10624 : CALL section_add_subsection(section, subsection)
1639 10624 : CALL section_release(subsection)
1640 :
1641 10624 : END SUBROUTINE create_bs_section
1642 :
1643 : ! **************************************************************************************************
1644 : !> \brief Create the topology section for FIST.. and the base is running running...
1645 : !> Contains all information regarding topology to be read in input file..
1646 : !> \param section the section to create
1647 : !> \author teo
1648 : ! **************************************************************************************************
1649 10624 : SUBROUTINE create_topology_section(section)
1650 : TYPE(section_type), POINTER :: section
1651 :
1652 : TYPE(keyword_type), POINTER :: keyword
1653 : TYPE(section_type), POINTER :: print_key, subsection
1654 :
1655 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1656 : CALL section_create(section, __LOCATION__, name="TOPOLOGY", &
1657 : description="Section specifying information regarding how to handle the topology"// &
1658 : " for classical runs.", &
1659 10624 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1660 :
1661 10624 : NULLIFY (keyword, print_key)
1662 : ! Logical
1663 : CALL keyword_create(keyword, __LOCATION__, name="USE_ELEMENT_AS_KIND", &
1664 : description="Kinds are generated according to the element name."// &
1665 : " Default=True for SE and TB methods.", &
1666 : usage="USE_ELEMENT_AS_KIND logical", &
1667 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1668 10624 : CALL section_add_keyword(section, keyword)
1669 10624 : CALL keyword_release(keyword)
1670 :
1671 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1672 : variants=["CHARGE_O"], &
1673 : description="Read MM charges from the OCCUP field of PDB file.", &
1674 : usage="CHARGE_OCCUP logical", &
1675 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1676 10624 : CALL section_add_keyword(section, keyword)
1677 10624 : CALL keyword_release(keyword)
1678 :
1679 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1680 : variants=["CHARGE_B"], &
1681 : description="Read MM charges from the BETA field of PDB file.", &
1682 : usage="CHARGE_BETA logical", &
1683 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1684 10624 : CALL section_add_keyword(section, keyword)
1685 10624 : CALL keyword_release(keyword)
1686 :
1687 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1688 : description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1689 : " No limitations of number of digits.", &
1690 : usage="CHARGE_EXTENDED logical", &
1691 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1692 10624 : CALL section_add_keyword(section, keyword)
1693 10624 : CALL keyword_release(keyword)
1694 :
1695 : CALL keyword_create(keyword, __LOCATION__, name="PARA_RES", &
1696 : description="For a protein, each residue is now considered a molecule", &
1697 : usage="PARA_RES logical", &
1698 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1699 10624 : CALL section_add_keyword(section, keyword)
1700 10624 : CALL keyword_release(keyword)
1701 :
1702 : CALL keyword_create(keyword, __LOCATION__, name="MOL_CHECK", &
1703 : description="Check molecules have the same number of atom and names.", &
1704 : usage="MOL_CHECK logical", &
1705 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1706 10624 : CALL section_add_keyword(section, keyword)
1707 10624 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create(keyword, __LOCATION__, name="USE_G96_VELOCITY", &
1710 : description="Use the velocities in the G96 coordinate files as the starting velocity", &
1711 : usage="USE_G96_VELOCITY logical", &
1712 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1713 10624 : CALL section_add_keyword(section, keyword)
1714 10624 : CALL keyword_release(keyword)
1715 :
1716 : ! Character
1717 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
1718 : variants=s2a("COORD_FILE"), &
1719 : description="Specifies the filename that contains coordinates. "// &
1720 : "In case the CELL section is not set explicitly but this file "// &
1721 : "contains cell information, including CIF, PDB and (Extended) XYZ "// &
1722 : "formats, this file is also parsed for setting up the simulation cell.", &
1723 10624 : usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1724 10624 : CALL section_add_keyword(section, keyword)
1725 10624 : CALL keyword_release(keyword)
1726 :
1727 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_FORMAT", &
1728 : variants=s2a("COORDINATE"), &
1729 : description="Set up the way in which coordinates will be read.", &
1730 : usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1731 : enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1732 : enum_i_vals=[do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1733 : do_coord_cif, do_coord_xtl, do_coord_cp2k], &
1734 : enum_desc=s2a( &
1735 : "Coordinates read in the &COORD section of the input file", &
1736 : "Coordinates provided through a PDB file format", &
1737 : "Coordinates provided through an XYZ file format", &
1738 : "Coordinates provided through a GROMOS96 file format", &
1739 : "Coordinates provided through an AMBER file format", &
1740 : "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1741 : "Coordinates provided through a XTL (MSI native) file format", &
1742 : "Read the coordinates in CP2K &COORD section format from an external file. "// &
1743 : "NOTE: This file will be overwritten with the latest coordinates."), &
1744 10624 : default_i_val=do_coord_off)
1745 10624 : CALL section_add_keyword(section, keyword)
1746 10624 : CALL keyword_release(keyword)
1747 :
1748 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_ATOMS", &
1749 : variants=s2a("NATOMS", "NATOM"), &
1750 : description="Optionally define the number of atoms read from an external file "// &
1751 : "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1752 : repeats=.FALSE., &
1753 : n_var=1, &
1754 : type_of_var=integer_t, &
1755 : default_i_val=-1, &
1756 10624 : usage="NATOMS 768000")
1757 10624 : CALL section_add_keyword(section, keyword)
1758 10624 : CALL keyword_release(keyword)
1759 :
1760 10624 : CALL connectivity_framework(section, do_conn_generate)
1761 :
1762 : CALL keyword_create(keyword, __LOCATION__, name="DISABLE_EXCLUSION_LISTS", &
1763 : description="Do not build any exclusion lists.", &
1764 : usage="DISABLE_EXCLUSION_LISTS", &
1765 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1766 10624 : CALL section_add_keyword(section, keyword)
1767 10624 : CALL keyword_release(keyword)
1768 :
1769 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_VDW", &
1770 : description="Specifies which kind of Van der Waals interaction to skip.", &
1771 : usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1772 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1773 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1774 10624 : default_i_val=do_skip_13)
1775 10624 : CALL section_add_keyword(section, keyword)
1776 10624 : CALL keyword_release(keyword)
1777 :
1778 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_EI", &
1779 : description="Specifies which kind of Electrostatic interaction to skip.", &
1780 : usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1781 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1782 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1783 10624 : default_i_val=do_skip_13)
1784 10624 : CALL section_add_keyword(section, keyword)
1785 10624 : CALL keyword_release(keyword)
1786 :
1787 : CALL keyword_create(keyword, __LOCATION__, name="AUTOGEN_EXCLUDE_LISTS", &
1788 : description="When True, the exclude lists are solely based on"// &
1789 : " the bond data in the topology. The (minimal)"// &
1790 : " number of bonds between two atoms is used to"// &
1791 : " determine if the atom pair is added to an"// &
1792 : " exclusion list. When False, 1-2 exclusion is based"// &
1793 : " on bonds in the topology, 1-3 exclusion is based"// &
1794 : " on bonds and bends in the topology, 1-4 exclusion"// &
1795 : " is based on bonds, bends and dihedrals in the"// &
1796 : " topology. This implies that a missing dihedral in"// &
1797 : " the topology will cause the corresponding 1-4 pair"// &
1798 : " not to be in the exclusion list, in case 1-4"// &
1799 : " exclusion is requested for VDW or EI interactions.", &
1800 : usage="AUTOGEN_EXCLUDE_LISTS logical", &
1801 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1802 10624 : CALL section_add_keyword(section, keyword)
1803 10624 : CALL keyword_release(keyword)
1804 :
1805 : CALL keyword_create( &
1806 : keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
1807 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1808 : "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1809 : "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1810 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1811 10624 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
1812 10624 : CALL section_add_keyword(section, keyword)
1813 10624 : CALL keyword_release(keyword)
1814 :
1815 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PROGRESSION_FACTOR", &
1816 : description="This keyword is quite technical and should normally not be changed by the user. It "// &
1817 : "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1818 : "memory used once the topology is built.", &
1819 10624 : n_var=1, default_r_val=1.2_dp, repeats=.FALSE.)
1820 10624 : CALL section_add_keyword(section, keyword)
1821 10624 : CALL keyword_release(keyword)
1822 :
1823 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PDB", &
1824 : description="controls the dumping of the PDB at the starting geometry", &
1825 10624 : print_level=debug_print_level, filename="dump")
1826 10624 : CALL section_add_subsection(section, print_key)
1827 :
1828 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1829 : variants=["CHARGE_O"], &
1830 : description="Write the MM charges to the OCCUP field of the PDB file", &
1831 : usage="CHARGE_OCCUP logical", &
1832 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1833 10624 : CALL section_add_keyword(print_key, keyword)
1834 10624 : CALL keyword_release(keyword)
1835 :
1836 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1837 : variants=["CHARGE_B"], &
1838 : description="Write the MM charges to the BETA field of the PDB file", &
1839 : usage="CHARGE_BETA logical", &
1840 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1841 10624 : CALL section_add_keyword(print_key, keyword)
1842 10624 : CALL keyword_release(keyword)
1843 :
1844 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1845 : description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1846 : usage="CHARGE_EXTENDED logical", &
1847 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1848 10624 : CALL section_add_keyword(print_key, keyword)
1849 10624 : CALL keyword_release(keyword)
1850 :
1851 10624 : CALL section_release(print_key)
1852 :
1853 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PSF", &
1854 : description="controls the dumping of the PSF connectivity", &
1855 10624 : print_level=debug_print_level, filename="dump")
1856 10624 : CALL section_add_subsection(section, print_key)
1857 10624 : CALL section_release(print_key)
1858 :
1859 10624 : NULLIFY (subsection)
1860 10624 : CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1861 10624 : CALL section_add_subsection(section, subsection)
1862 10624 : CALL section_release(subsection)
1863 :
1864 10624 : CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1865 10624 : CALL section_add_subsection(section, subsection)
1866 10624 : CALL section_release(subsection)
1867 :
1868 10624 : CALL create_center_section(subsection)
1869 10624 : CALL section_add_subsection(section, subsection)
1870 10624 : CALL section_release(subsection)
1871 :
1872 10624 : CALL create_generate_section(subsection)
1873 10624 : CALL section_add_subsection(section, subsection)
1874 10624 : CALL section_release(subsection)
1875 :
1876 10624 : CALL create_molset_section(subsection)
1877 10624 : CALL section_add_subsection(section, subsection)
1878 10624 : CALL section_release(subsection)
1879 :
1880 10624 : CALL create_fragments_section(subsection)
1881 10624 : CALL section_add_subsection(section, subsection)
1882 10624 : CALL section_release(subsection)
1883 :
1884 10624 : END SUBROUTINE create_topology_section
1885 :
1886 : ! **************************************************************************************************
1887 : !> \brief Setup a list of fine exclusion elements
1888 : !> \param section the section to create
1889 : !> \param header ...
1890 : !> \author Teodoro Laino [tlaino] - 12.2009
1891 : ! **************************************************************************************************
1892 21248 : SUBROUTINE create_exclude_list_section(section, header)
1893 : TYPE(section_type), POINTER :: section
1894 : CHARACTER(LEN=*), INTENT(IN) :: header
1895 :
1896 : TYPE(keyword_type), POINTER :: keyword
1897 :
1898 21248 : CPASSERT(.NOT. ASSOCIATED(section))
1899 21248 : NULLIFY (keyword)
1900 : CALL section_create(section, __LOCATION__, TRIM(header), &
1901 : description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1902 : "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1903 : "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1904 : "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1905 : "interactions. ", &
1906 21248 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1907 :
1908 : CALL keyword_create(keyword, __LOCATION__, name="BOND", &
1909 : description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1910 : usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1911 21248 : n_var=2)
1912 21248 : CALL section_add_keyword(section, keyword)
1913 21248 : CALL keyword_release(keyword)
1914 21248 : END SUBROUTINE create_exclude_list_section
1915 :
1916 : ! **************************************************************************************************
1917 : !> \brief Specify keywords used to center molecule in the box
1918 : !> \param section the section to create
1919 : !> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1920 : ! **************************************************************************************************
1921 10624 : SUBROUTINE create_center_section(section)
1922 : TYPE(section_type), POINTER :: section
1923 :
1924 : TYPE(keyword_type), POINTER :: keyword
1925 :
1926 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1927 10624 : NULLIFY (keyword)
1928 : CALL section_create(section, __LOCATION__, "CENTER_COORDINATES", &
1929 : description="Allows centering the coordinates of the system in the box. "// &
1930 : "The centering point can be defined by the user.", &
1931 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1932 :
1933 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1934 : description="Controls the activation of the centering method", &
1935 : usage="&CENTER_COORDINATES T", &
1936 : default_l_val=.FALSE., &
1937 10624 : lone_keyword_l_val=.TRUE.)
1938 10624 : CALL section_add_keyword(section, keyword)
1939 10624 : CALL keyword_release(keyword)
1940 :
1941 : CALL keyword_create(keyword, __LOCATION__, name="CENTER_POINT", &
1942 : description="Specify the point used for centering the coordinates. Default is to "// &
1943 : "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1944 10624 : repeats=.FALSE.)
1945 10624 : CALL section_add_keyword(section, keyword)
1946 10624 : CALL keyword_release(keyword)
1947 10624 : END SUBROUTINE create_center_section
1948 :
1949 : ! **************************************************************************************************
1950 : !> \brief Specify keywords used to setup several fragments
1951 : !> \param section the section to create
1952 : ! **************************************************************************************************
1953 10624 : SUBROUTINE create_fragments_section(section)
1954 : TYPE(section_type), POINTER :: section
1955 :
1956 : TYPE(keyword_type), POINTER :: keyword
1957 : TYPE(section_type), POINTER :: subsection, subsubsection
1958 :
1959 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1960 10624 : NULLIFY (keyword, subsection, subsubsection)
1961 : CALL section_create(section, __LOCATION__, name="FRAGMENTS", &
1962 : description="Specify the fragments of a full system.", &
1963 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1964 :
1965 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1966 : description="Specify information about the fragments.", &
1967 10624 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1968 :
1969 : CALL keyword_create(keyword, __LOCATION__, &
1970 : name="FRAG_RANGE", &
1971 : variants=s2a("RANGE"), &
1972 : description="Defines fragments. This keyword can be repeated.", &
1973 : repeats=.FALSE., &
1974 : n_var=-1, &
1975 : type_of_var=integer_t, &
1976 10624 : usage="FRAG_RANGE 1 5")
1977 10624 : CALL section_add_keyword(subsection, keyword)
1978 10624 : CALL keyword_release(keyword)
1979 :
1980 10624 : CALL section_add_subsection(section, subsection)
1981 10624 : CALL section_release(subsection)
1982 :
1983 10624 : END SUBROUTINE create_fragments_section
1984 :
1985 : ! **************************************************************************************************
1986 : !> \brief Specify keywords used to setup several molecules with few connectivity files
1987 : !> \param section the section to create
1988 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1989 : ! **************************************************************************************************
1990 10624 : SUBROUTINE create_molset_section(section)
1991 : TYPE(section_type), POINTER :: section
1992 :
1993 : TYPE(keyword_type), POINTER :: keyword
1994 : TYPE(section_type), POINTER :: subsection, subsubsection
1995 :
1996 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1997 10624 : NULLIFY (keyword, subsection, subsubsection)
1998 : CALL section_create(section, __LOCATION__, name="MOL_SET", &
1999 : description="Specify the connectivity of a full system specifying the connectivity"// &
2000 : " of the fragments of the system.", &
2001 10624 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
2002 :
2003 : ! MOLECULES
2004 : CALL section_create(subsection, __LOCATION__, name="MOLECULE", &
2005 : description="Specify information about the connectivity of single molecules", &
2006 10624 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
2007 :
2008 : CALL keyword_create(keyword, __LOCATION__, name="NMOL", &
2009 : description="number of molecules ", &
2010 10624 : usage="NMOL {integer}", default_i_val=1)
2011 10624 : CALL section_add_keyword(subsection, keyword)
2012 10624 : CALL keyword_release(keyword)
2013 :
2014 10624 : CALL connectivity_framework(subsection, do_conn_psf)
2015 10624 : CALL section_add_subsection(section, subsection)
2016 10624 : CALL section_release(subsection)
2017 :
2018 : ! MERGE MOLECULES
2019 : CALL section_create(subsection, __LOCATION__, name="MERGE_MOLECULES", &
2020 : description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
2021 : " between the two or more molecules defined with independent connectivity.", &
2022 10624 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
2023 :
2024 : CALL section_create(subsubsection, __LOCATION__, name="bonds", &
2025 10624 : description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.FALSE.)
2026 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2027 : description="Two integer indexes per line defining the new bond."// &
2028 : " Indexes must be relative to the full system and not to the single molecules", &
2029 : repeats=.TRUE., &
2030 10624 : usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
2031 10624 : CALL section_add_keyword(subsubsection, keyword)
2032 10624 : CALL keyword_release(keyword)
2033 10624 : CALL section_add_subsection(subsection, subsubsection)
2034 10624 : CALL section_release(subsubsection)
2035 :
2036 : CALL section_create(subsubsection, __LOCATION__, name="angles", &
2037 : description="Defines new angles", n_keywords=2, n_subsections=0, &
2038 10624 : repeats=.FALSE.)
2039 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2040 : description="Three integer indexes per line defining the new angle"// &
2041 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
2042 10624 : usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
2043 10624 : CALL section_add_keyword(subsubsection, keyword)
2044 10624 : CALL keyword_release(keyword)
2045 10624 : CALL section_add_subsection(subsection, subsubsection)
2046 10624 : CALL section_release(subsubsection)
2047 :
2048 : CALL section_create(subsubsection, __LOCATION__, name="torsions", &
2049 : description="Defines new torsions", n_keywords=2, n_subsections=0, &
2050 10624 : repeats=.FALSE.)
2051 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2052 : description="Four integer indexes per line defining the new torsion"// &
2053 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
2054 10624 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
2055 10624 : CALL section_add_keyword(subsubsection, keyword)
2056 10624 : CALL keyword_release(keyword)
2057 10624 : CALL section_add_subsection(subsection, subsubsection)
2058 10624 : CALL section_release(subsubsection)
2059 :
2060 : CALL section_create(subsubsection, __LOCATION__, name="impropers", &
2061 : description="Defines new impropers", n_keywords=2, n_subsections=0, &
2062 10624 : repeats=.FALSE.)
2063 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2064 : description="Four integer indexes per line defining the new improper"// &
2065 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
2066 10624 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
2067 10624 : CALL section_add_keyword(subsubsection, keyword)
2068 10624 : CALL keyword_release(keyword)
2069 10624 : CALL section_add_subsection(subsection, subsubsection)
2070 10624 : CALL section_release(subsubsection)
2071 :
2072 10624 : CALL section_add_subsection(section, subsection)
2073 10624 : CALL section_release(subsection)
2074 :
2075 10624 : END SUBROUTINE create_molset_section
2076 :
2077 : ! **************************************************************************************************
2078 : !> \brief Specify keywords used to generate connectivity
2079 : !> \param section the section to create
2080 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
2081 : ! **************************************************************************************************
2082 10624 : SUBROUTINE create_generate_section(section)
2083 : TYPE(section_type), POINTER :: section
2084 :
2085 : TYPE(keyword_type), POINTER :: keyword
2086 : TYPE(section_type), POINTER :: subsection
2087 :
2088 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2089 10624 : NULLIFY (keyword, subsection)
2090 : CALL section_create(section, __LOCATION__, name="GENERATE", &
2091 : description="Setup of keywords controlling the generation of the connectivity", &
2092 10624 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
2093 :
2094 : CALL keyword_create(keyword, __LOCATION__, name="REORDER", &
2095 : description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
2096 : usage="REORDER <LOGICAL>", &
2097 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2098 10624 : CALL section_add_keyword(section, keyword)
2099 10624 : CALL keyword_release(keyword)
2100 :
2101 : CALL keyword_create(keyword, __LOCATION__, name="CREATE_MOLECULES", &
2102 : description="Create molecules names and definition. Can be used to override the"// &
2103 : " molecules specifications of a possible input connectivity or to create molecules"// &
2104 : " specifications for file types as XYZ, missing of molecules definitions.", &
2105 : usage="CREATE_MOLECULES <LOGICAL>", &
2106 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2107 10624 : CALL section_add_keyword(section, keyword)
2108 10624 : CALL keyword_release(keyword)
2109 :
2110 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM", &
2111 : description="Used in conjunction with BONDPARM_FACTOR to "// &
2112 : "help determine wheather there is bonding "// &
2113 : "between two atoms based on a distance criteria. "// &
2114 : "Can use covalent radii information or VDW radii information", &
2115 : usage="BONDPARM (COVALENT||VDW)", &
2116 : enum_c_vals=s2a("COVALENT", "VDW"), &
2117 : enum_i_vals=[do_bondparm_covalent, do_bondparm_vdw], &
2118 10624 : default_i_val=do_bondparm_covalent)
2119 10624 : CALL section_add_keyword(section, keyword)
2120 10624 : CALL keyword_release(keyword)
2121 :
2122 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM_FACTOR", &
2123 : description="Used in conjunction with BONDPARM to help "// &
2124 : "determine wheather there is bonding between "// &
2125 : "two atoms based on a distance criteria.", &
2126 10624 : usage="bondparm_factor {real}", default_r_val=1.1_dp)
2127 10624 : CALL section_add_keyword(section, keyword)
2128 10624 : CALL keyword_release(keyword)
2129 :
2130 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MAX", &
2131 : description="Maximum distance to generate neighbor lists to build connectivity", &
2132 : usage="BONDLENGTH_MAX <real>", &
2133 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2134 10624 : unit_str="angstrom")
2135 10624 : CALL section_add_keyword(section, keyword)
2136 10624 : CALL keyword_release(keyword)
2137 :
2138 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MIN", &
2139 : description="Minimum distance to generate neighbor lists to build connectivity", &
2140 : usage="BONDLENGTH_MIN <real>", &
2141 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2142 10624 : unit_str="angstrom")
2143 10624 : CALL section_add_keyword(section, keyword)
2144 10624 : CALL keyword_release(keyword)
2145 :
2146 : ! BONDS
2147 : CALL section_create(subsection, __LOCATION__, name="BOND", &
2148 : description="Section used to add/remove bonds in the connectivity."// &
2149 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2150 10624 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2151 :
2152 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2153 : description="controls the activation of the bond", &
2154 : usage="&BOND (ADD|REMOVE)", &
2155 : enum_c_vals=s2a("ADD", "REMOVE"), &
2156 : enum_i_vals=[do_add, do_remove], &
2157 10624 : default_i_val=do_add)
2158 10624 : CALL section_add_keyword(subsection, keyword)
2159 10624 : CALL keyword_release(keyword)
2160 :
2161 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2162 : description="Specifies two atomic index united by a covalent bond", &
2163 : usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2164 10624 : repeats=.TRUE.)
2165 10624 : CALL section_add_keyword(subsection, keyword)
2166 10624 : CALL keyword_release(keyword)
2167 :
2168 10624 : CALL section_add_subsection(section, subsection)
2169 10624 : CALL section_release(subsection)
2170 :
2171 : ! ANGLES
2172 : CALL section_create(subsection, __LOCATION__, name="ANGLE", &
2173 : description="Section used to add/remove angles in the connectivity."// &
2174 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2175 10624 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2176 :
2177 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2178 : description="controls the activation of the bond", &
2179 : usage="&ANGLE (ADD|REMOVE)", &
2180 : enum_c_vals=s2a("ADD", "REMOVE"), &
2181 : enum_i_vals=[do_add, do_remove], &
2182 10624 : default_i_val=do_add)
2183 10624 : CALL section_add_keyword(subsection, keyword)
2184 10624 : CALL keyword_release(keyword)
2185 :
2186 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2187 : description="Specifies two atomic index united by a covalent bond", &
2188 : usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2189 10624 : repeats=.TRUE.)
2190 10624 : CALL section_add_keyword(subsection, keyword)
2191 10624 : CALL keyword_release(keyword)
2192 :
2193 10624 : CALL section_add_subsection(section, subsection)
2194 10624 : CALL section_release(subsection)
2195 :
2196 : ! TORSIONS
2197 : CALL section_create(subsection, __LOCATION__, name="TORSION", &
2198 : description="Section used to add/remove torsion in the connectivity."// &
2199 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2200 10624 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2201 :
2202 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2203 : description="controls the activation of the bond", &
2204 : usage="&TORSION (ADD|REMOVE)", &
2205 : enum_c_vals=s2a("ADD", "REMOVE"), &
2206 : enum_i_vals=[do_add, do_remove], &
2207 10624 : default_i_val=do_add)
2208 10624 : CALL section_add_keyword(subsection, keyword)
2209 10624 : CALL keyword_release(keyword)
2210 :
2211 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2212 : description="Specifies two atomic index united by a covalent bond", &
2213 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2214 10624 : repeats=.TRUE.)
2215 10624 : CALL section_add_keyword(subsection, keyword)
2216 10624 : CALL keyword_release(keyword)
2217 :
2218 10624 : CALL section_add_subsection(section, subsection)
2219 10624 : CALL section_release(subsection)
2220 :
2221 : ! IMPROPERS
2222 : CALL section_create(subsection, __LOCATION__, name="IMPROPER", &
2223 : description="Section used to add/remove improper in the connectivity."// &
2224 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2225 10624 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2226 :
2227 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2228 : description="controls the activation of the bond", &
2229 : usage="&IMPROPER (ADD|REMOVE)", &
2230 : enum_c_vals=s2a("ADD", "REMOVE"), &
2231 : enum_i_vals=[do_add, do_remove], &
2232 10624 : default_i_val=do_add)
2233 10624 : CALL section_add_keyword(subsection, keyword)
2234 10624 : CALL keyword_release(keyword)
2235 :
2236 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2237 : description="Specifies two atomic index united by a covalent bond", &
2238 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2239 10624 : repeats=.TRUE.)
2240 10624 : CALL section_add_keyword(subsection, keyword)
2241 10624 : CALL keyword_release(keyword)
2242 :
2243 10624 : CALL section_add_subsection(section, subsection)
2244 10624 : CALL section_release(subsection)
2245 :
2246 : ! ISOLATED ATOMS
2247 : CALL section_create(subsection, __LOCATION__, name="ISOLATED_ATOMS", &
2248 : description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2249 10624 : "ions in solution.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
2250 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2251 : description="Specifies a list of atomic indexes of the isolated ion", &
2252 : usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2253 10624 : repeats=.TRUE.)
2254 10624 : CALL section_add_keyword(subsection, keyword)
2255 10624 : CALL keyword_release(keyword)
2256 :
2257 10624 : CALL section_add_subsection(section, subsection)
2258 10624 : CALL section_release(subsection)
2259 :
2260 : ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2261 10624 : CALL create_neighbor_lists_section(subsection)
2262 10624 : CALL section_add_subsection(section, subsection)
2263 10624 : CALL section_release(subsection)
2264 :
2265 10624 : CALL create_gen_print_section(subsection)
2266 10624 : CALL section_add_subsection(section, subsection)
2267 10624 : CALL section_release(subsection)
2268 :
2269 10624 : END SUBROUTINE create_generate_section
2270 :
2271 : ! **************************************************************************************************
2272 : !> \brief Create the print gen section
2273 : !> \param section the section to create
2274 : !> \author teo
2275 : ! **************************************************************************************************
2276 10624 : SUBROUTINE create_gen_print_section(section)
2277 : TYPE(section_type), POINTER :: section
2278 :
2279 : TYPE(section_type), POINTER :: print_key
2280 :
2281 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2282 : CALL section_create(section, __LOCATION__, name="print", &
2283 : description="Section of possible print options in GENERATE code.", &
2284 10624 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2285 :
2286 10624 : NULLIFY (print_key)
2287 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
2288 : description="Activates the printing of the neighbor lists used"// &
2289 : " for generating the connectivity.", print_level=high_print_level, &
2290 10624 : filename="", unit_str="angstrom")
2291 10624 : CALL section_add_subsection(section, print_key)
2292 10624 : CALL section_release(print_key)
2293 :
2294 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
2295 : description="Activates the printing of the subcells used for the "// &
2296 : "generation of neighbor lists for connectivity.", &
2297 10624 : print_level=high_print_level, filename="__STD_OUT__")
2298 10624 : CALL section_add_subsection(section, print_key)
2299 10624 : CALL section_release(print_key)
2300 :
2301 10624 : END SUBROUTINE create_gen_print_section
2302 :
2303 : ! **************************************************************************************************
2304 : !> \brief Specify keywords used to define connectivity
2305 : !> \param section the section to create
2306 : !> \param default ...
2307 : !> \author teo
2308 : ! **************************************************************************************************
2309 21248 : SUBROUTINE connectivity_framework(section, default)
2310 : TYPE(section_type), POINTER :: section
2311 : INTEGER, INTENT(IN) :: default
2312 :
2313 : TYPE(keyword_type), POINTER :: keyword
2314 :
2315 21248 : CPASSERT(ASSOCIATED(section))
2316 21248 : NULLIFY (keyword)
2317 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_NAME", &
2318 : variants=["CONN_FILE"], &
2319 : description="Specifies the filename that contains the molecular connectivity.", &
2320 42496 : usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2321 21248 : CALL section_add_keyword(section, keyword)
2322 21248 : CALL keyword_release(keyword)
2323 :
2324 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_FORMAT", &
2325 : variants=["CONNECTIVITY"], &
2326 : description="Ways to determine and generate a molecules. "// &
2327 : "Default is to use GENERATE", &
2328 : usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2329 : enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2330 : enum_i_vals=[do_conn_psf, &
2331 : do_conn_psf_u, &
2332 : do_conn_mol_set, &
2333 : do_conn_generate, &
2334 : do_conn_off, &
2335 : do_conn_g87, &
2336 : do_conn_g96, &
2337 : do_conn_amb7, &
2338 : do_conn_user], &
2339 : enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2340 : " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2341 : "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2342 : "Use multiple PSF (for now...) files to generate the whole system.", &
2343 : "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2344 : "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2345 : "Use GROMOS G87 topology file.", &
2346 : "Use GROMOS G96 topology file.", &
2347 : "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2348 : "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2349 : "the COORD section. This option can be handy for the definition of molecules with QS "// &
2350 : "or to save memory in the case of very large systems (use PARA_RES off)."), &
2351 42496 : default_i_val=default)
2352 21248 : CALL section_add_keyword(section, keyword)
2353 21248 : CALL keyword_release(keyword)
2354 21248 : END SUBROUTINE connectivity_framework
2355 :
2356 : ! **************************************************************************************************
2357 : !> \brief Create CP2K input section for the DFT+U method parameters
2358 : !> \param section ...
2359 : !> \date 01.11.2007
2360 : !> \author Matthias Krack (MK)
2361 : !> \version 1.0
2362 : ! **************************************************************************************************
2363 10624 : SUBROUTINE create_dft_plus_u_section(section)
2364 :
2365 : TYPE(section_type), POINTER :: section
2366 :
2367 : TYPE(keyword_type), POINTER :: keyword
2368 : TYPE(section_type), POINTER :: subsection
2369 :
2370 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2371 :
2372 : CALL section_create(section, __LOCATION__, &
2373 : name="DFT_PLUS_U", &
2374 : description="Define the parameters for a DFT+U run", &
2375 : n_keywords=3, &
2376 : n_subsections=1, &
2377 10624 : repeats=.FALSE.)
2378 10624 : NULLIFY (keyword)
2379 :
2380 : CALL keyword_create(keyword, __LOCATION__, &
2381 : name="_SECTION_PARAMETERS_", &
2382 : description="Controls the activation of the DFT+U section", &
2383 : usage="&DFT_PLUS_U ON", &
2384 : default_l_val=.FALSE., &
2385 10624 : lone_keyword_l_val=.TRUE.)
2386 10624 : CALL section_add_keyword(section, keyword)
2387 10624 : CALL keyword_release(keyword)
2388 :
2389 : CALL keyword_create(keyword, __LOCATION__, &
2390 : name="L", &
2391 : description="Angular momentum quantum number of the "// &
2392 : "orbitals to which the correction is applied", &
2393 : repeats=.FALSE., &
2394 : n_var=1, &
2395 : type_of_var=integer_t, &
2396 : default_i_val=-1, &
2397 10624 : usage="L 2")
2398 10624 : CALL section_add_keyword(section, keyword)
2399 10624 : CALL keyword_release(keyword)
2400 :
2401 : CALL keyword_create(keyword, __LOCATION__, &
2402 : name="U_MINUS_J", &
2403 : variants=["U_EFF"], &
2404 : description="Effective parameter U(eff) = U - J", &
2405 : repeats=.FALSE., &
2406 : n_var=1, &
2407 : type_of_var=real_t, &
2408 : default_r_val=0.0_dp, &
2409 : unit_str="au_e", &
2410 21248 : usage="U_MINUS_J [eV] 1.4")
2411 10624 : CALL section_add_keyword(section, keyword)
2412 10624 : CALL keyword_release(keyword)
2413 :
2414 : CALL keyword_create(keyword, __LOCATION__, &
2415 : name="N", &
2416 : description="principal quantum number of the "// &
2417 : "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2418 : repeats=.FALSE., &
2419 : n_var=1, &
2420 : type_of_var=integer_t, &
2421 : default_i_val=-1, &
2422 10624 : usage="N 2")
2423 10624 : CALL section_add_keyword(section, keyword)
2424 10624 : CALL keyword_release(keyword)
2425 :
2426 : CALL keyword_create(keyword, __LOCATION__, &
2427 : name="U", &
2428 : description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2429 : repeats=.FALSE., &
2430 : n_var=1, &
2431 : type_of_var=real_t, &
2432 : default_r_val=0.0_dp, &
2433 : unit_str="au_e", &
2434 10624 : usage="U [eV] 1.4")
2435 10624 : CALL section_add_keyword(section, keyword)
2436 10624 : CALL keyword_release(keyword)
2437 :
2438 : CALL keyword_create(keyword, __LOCATION__, &
2439 : name="J", &
2440 : description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2441 : repeats=.FALSE., &
2442 : n_var=1, &
2443 : type_of_var=real_t, &
2444 : default_r_val=0.0_dp, &
2445 : unit_str="au_e", &
2446 10624 : usage="J [eV] 1.4")
2447 10624 : CALL section_add_keyword(section, keyword)
2448 10624 : CALL keyword_release(keyword)
2449 :
2450 : CALL keyword_create(keyword, __LOCATION__, &
2451 : name="alpha", &
2452 : description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2453 : repeats=.FALSE., &
2454 : n_var=1, &
2455 : type_of_var=real_t, &
2456 : default_r_val=0.0_dp, &
2457 : unit_str="au_e", &
2458 10624 : usage="alpha [eV] 1.4")
2459 10624 : CALL section_add_keyword(section, keyword)
2460 10624 : CALL keyword_release(keyword)
2461 :
2462 : CALL keyword_create(keyword, __LOCATION__, &
2463 : name="beta", &
2464 : description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2465 : repeats=.FALSE., &
2466 : n_var=1, &
2467 : type_of_var=real_t, &
2468 : default_r_val=0.0_dp, &
2469 : unit_str="au_e", &
2470 10624 : usage="beta [eV] 1.4")
2471 10624 : CALL section_add_keyword(section, keyword)
2472 10624 : CALL keyword_release(keyword)
2473 :
2474 : CALL keyword_create(keyword, __LOCATION__, &
2475 : name="J0", &
2476 : description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2477 : repeats=.FALSE., &
2478 : n_var=1, &
2479 : type_of_var=real_t, &
2480 : default_r_val=0.0_dp, &
2481 : unit_str="au_e", &
2482 10624 : usage="J0 [eV] 1.4")
2483 10624 : CALL section_add_keyword(section, keyword)
2484 10624 : CALL keyword_release(keyword)
2485 :
2486 : CALL keyword_create(keyword, __LOCATION__, &
2487 : name="occupation", &
2488 : description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2489 : repeats=.FALSE., &
2490 : n_var=1, &
2491 : type_of_var=real_t, &
2492 : default_r_val=0.0_dp, &
2493 10624 : usage="occupation 6")
2494 10624 : CALL section_add_keyword(section, keyword)
2495 10624 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, &
2498 : name="U_RAMPING", &
2499 : description="Increase the effective U parameter stepwise using the specified "// &
2500 : "increment until the target value given by U_MINUS_J is reached.", &
2501 : repeats=.FALSE., &
2502 : n_var=1, &
2503 : type_of_var=real_t, &
2504 : default_r_val=0.0_dp, &
2505 : unit_str="au_e", &
2506 10624 : usage="U_RAMPING [eV] 0.1")
2507 10624 : CALL section_add_keyword(section, keyword)
2508 10624 : CALL keyword_release(keyword)
2509 :
2510 : CALL keyword_create(keyword, __LOCATION__, &
2511 : name="EPS_U_RAMPING", &
2512 : description="Threshold value (SCF convergence) for incrementing the effective "// &
2513 : "U value when U ramping is active.", &
2514 : repeats=.FALSE., &
2515 : n_var=1, &
2516 : type_of_var=real_t, &
2517 : default_r_val=1.0E-5_dp, &
2518 10624 : usage="EPS_U_RAMPING 1.0E-6")
2519 10624 : CALL section_add_keyword(section, keyword)
2520 10624 : CALL keyword_release(keyword)
2521 :
2522 : CALL keyword_create(keyword, __LOCATION__, &
2523 : name="INIT_U_RAMPING_EACH_SCF", &
2524 : description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2525 : "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2526 : repeats=.FALSE., &
2527 : default_l_val=.FALSE., &
2528 : lone_keyword_l_val=.TRUE., &
2529 10624 : usage="INIT_U_RAMPING_EACH_SCF on")
2530 10624 : CALL section_add_keyword(section, keyword)
2531 10624 : CALL keyword_release(keyword)
2532 :
2533 10624 : NULLIFY (subsection)
2534 :
2535 : CALL section_create(subsection, __LOCATION__, &
2536 : name="ENFORCE_OCCUPATION", &
2537 : description="Enforce and control a special (initial) orbital occupation. "// &
2538 : "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2539 : "It should only be used to prepare an initial configuration. An "// &
2540 : "inadequate parameter choice can easily inhibit SCF convergence.", &
2541 : n_keywords=5, &
2542 : n_subsections=0, &
2543 10624 : repeats=.FALSE.)
2544 :
2545 : CALL keyword_create(keyword, __LOCATION__, &
2546 : name="_SECTION_PARAMETERS_", &
2547 : description="Controls the activation of the ENFORCE_OCCUPATION section", &
2548 : usage="&ENFORCE_OCCUPATION ON", &
2549 : default_l_val=.FALSE., &
2550 10624 : lone_keyword_l_val=.TRUE.)
2551 10624 : CALL section_add_keyword(subsection, keyword)
2552 10624 : CALL keyword_release(keyword)
2553 :
2554 : CALL keyword_create(keyword, __LOCATION__, name="NELEC", &
2555 : variants=["N_ELECTRONS"], &
2556 : description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2557 : repeats=.FALSE., &
2558 : n_var=-1, &
2559 : type_of_var=real_t, &
2560 : default_r_val=0.0_dp, &
2561 21248 : usage="NELEC 5.0 4.0")
2562 10624 : CALL section_add_keyword(subsection, keyword)
2563 10624 : CALL keyword_release(keyword)
2564 :
2565 : CALL keyword_create(keyword, __LOCATION__, &
2566 : name="ORBITALS", &
2567 : variants=["M"], &
2568 : description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2569 : "the range -L to L defining the M values of the spherical orbitals is expected.", &
2570 : repeats=.FALSE., &
2571 : n_var=-1, &
2572 : type_of_var=integer_t, &
2573 : default_i_val=0, &
2574 21248 : usage="ORBITALS 0 +1 -1")
2575 10624 : CALL section_add_keyword(subsection, keyword)
2576 10624 : CALL keyword_release(keyword)
2577 :
2578 : CALL keyword_create(keyword, __LOCATION__, &
2579 : name="EPS_SCF", &
2580 : description="The occupation constraint is enforced until this threshold value "// &
2581 : "for the SCF convergence criterion is reached", &
2582 : repeats=.FALSE., &
2583 : n_var=1, &
2584 : type_of_var=real_t, &
2585 : default_r_val=1.0E30_dp, &
2586 10624 : usage="EPS_SCF 0.001")
2587 10624 : CALL section_add_keyword(subsection, keyword)
2588 10624 : CALL keyword_release(keyword)
2589 :
2590 : CALL keyword_create(keyword, __LOCATION__, &
2591 : name="MAX_SCF", &
2592 : description="The occupation constraint is applied for this number of initial SCF iterations", &
2593 : repeats=.FALSE., &
2594 : n_var=1, &
2595 : type_of_var=integer_t, &
2596 : default_i_val=-1, &
2597 10624 : usage="MAX_SCF 5")
2598 10624 : CALL section_add_keyword(subsection, keyword)
2599 10624 : CALL keyword_release(keyword)
2600 :
2601 : CALL keyword_create(keyword, __LOCATION__, &
2602 : name="SMEAR", &
2603 : description="The occupation constraint is applied with smearing", &
2604 : repeats=.FALSE., &
2605 : default_l_val=.FALSE., &
2606 : lone_keyword_l_val=.TRUE., &
2607 10624 : usage="SMEAR ON")
2608 10624 : CALL section_add_keyword(subsection, keyword)
2609 10624 : CALL keyword_release(keyword)
2610 :
2611 10624 : CALL section_add_subsection(section, subsection)
2612 10624 : CALL section_release(subsection)
2613 :
2614 10624 : NULLIFY (subsection)
2615 :
2616 : CALL section_create(subsection, __LOCATION__, &
2617 : name="ATOMIC_PROJECTOR_TENSORIAL", &
2618 : description="Specifies shell occupations used to generate atomic projector "// &
2619 : "functions for tensorial DFT+U.", &
2620 : n_keywords=2, &
2621 : n_subsections=0, &
2622 10624 : repeats=.FALSE.)
2623 :
2624 : CALL keyword_create(keyword, __LOCATION__, &
2625 : name="_SECTION_PARAMETERS_", &
2626 : description="Controls the activation of the ATOMIC_PROJECTOR_TENSORIAL section", &
2627 : usage="&ATOMIC_PROJECTOR_TENSORIAL ON", &
2628 : default_l_val=.FALSE., &
2629 10624 : lone_keyword_l_val=.TRUE.)
2630 10624 : CALL section_add_keyword(subsection, keyword)
2631 10624 : CALL keyword_release(keyword)
2632 :
2633 : CALL keyword_create(keyword, __LOCATION__, &
2634 : name="SHELL_CHARGE", &
2635 : description="Specifies shell-resolved charge offsets used to "// &
2636 : "define the reference atomic state for constructing the "// &
2637 : "tensorial DFT+U+J projector. The four values correspond to "// &
2638 : "the s, p, d, and f shells, respectively. A value of 0.0 "// &
2639 : "means that the corresponding shell retains its neutral-atom "// &
2640 : "occupation. Positive values remove electrons from a shell, "// &
2641 : "whereas negative values add electrons. Fractional values are "// &
2642 : "allowed.", &
2643 : repeats=.FALSE., &
2644 : n_var=4, &
2645 : type_of_var=real_t, &
2646 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp], &
2647 10624 : usage="SHELL_CHARGE 0.0 0.0 1.0 0.0")
2648 10624 : CALL section_add_keyword(subsection, keyword)
2649 10624 : CALL keyword_release(keyword)
2650 :
2651 10624 : CALL section_add_subsection(section, subsection)
2652 10624 : CALL section_release(subsection)
2653 :
2654 10624 : NULLIFY (subsection)
2655 :
2656 : CALL section_create(subsection, __LOCATION__, &
2657 : name="MINIMUM_TRACKING_LINEAR_RESPONSE", &
2658 : description="Controls the minimum tracking linear response "// &
2659 : "procedure used to compute Hubbard U and Hund's J parameters. "// &
2660 : "In this approach, a localized perturbation is applied to a "// &
2661 : "selected +U +J subspace located on the specific atom "// &
2662 : "and the response of the subspace averaged Hartree+XC interactions "// &
2663 : "with respect to the perturbation is calculated as the U and J values.", &
2664 : n_keywords=3, &
2665 : n_subsections=0, &
2666 10624 : repeats=.FALSE.)
2667 :
2668 : CALL keyword_create(keyword, __LOCATION__, &
2669 : name="_SECTION_PARAMETERS_", &
2670 : description="Enables or disables the MINIMUM_TRACKING_LINEAR_RESPONSE "// &
2671 : "section.", &
2672 : usage="&MINIMUM_TRACKING_LINEAR_RESPONSE ON", &
2673 : default_l_val=.FALSE., &
2674 10624 : lone_keyword_l_val=.TRUE.)
2675 10624 : CALL section_add_keyword(subsection, keyword)
2676 10624 : CALL keyword_release(keyword)
2677 :
2678 : CALL keyword_create(keyword, __LOCATION__, &
2679 : name="INDEX_PERTURBED_ATOM", &
2680 : description="Index of the atom to which the perturbing potential "// &
2681 : "is applied in the minimum-tracking linear-response "// &
2682 : "calculation. The index is the order of atoms in "// &
2683 : "the full structure.", &
2684 : repeats=.FALSE., &
2685 : n_var=1, &
2686 : type_of_var=integer_t, &
2687 : default_i_val=-1, &
2688 10624 : usage="INDEX_PERTURBED_ATOM 5")
2689 10624 : CALL section_add_keyword(subsection, keyword)
2690 10624 : CALL keyword_release(keyword)
2691 :
2692 : CALL keyword_create(keyword, __LOCATION__, &
2693 : name="PERTURBATION_STRENGTH", &
2694 : description="Specifies the list of perturbation strengths used "// &
2695 : "in the minimum tracking linear response calculation of U and J "// &
2696 : "parameters. Each value defines the magnitude of an applied "// &
2697 : "constraining potential in a separate perturbation calculation. "// &
2698 : "If no unit is given, values are interpreted in hartree "// &
2699 : "(atomic units). Explicit units such as [eV] may be provided "// &
2700 : "in the input. At least 3 and at most 9 values must be given.", &
2701 : repeats=.FALSE., &
2702 : n_var=-1, &
2703 : type_of_var=real_t, &
2704 : unit_str="hartree", &
2705 : default_r_vals=[ &
2706 : cp_unit_to_cp2k(value=-0.2_dp, unit_str="eV"), &
2707 : cp_unit_to_cp2k(value=-0.1_dp, unit_str="eV"), &
2708 : cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
2709 : cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), &
2710 : cp_unit_to_cp2k(value=0.2_dp, unit_str="eV")], &
2711 63744 : usage="PERTURBATION_STRENGTH [eV] -0.20 -0.10 0.00 0.10 0.20")
2712 10624 : CALL section_add_keyword(subsection, keyword)
2713 10624 : CALL keyword_release(keyword)
2714 :
2715 10624 : CALL section_add_subsection(section, subsection)
2716 10624 : CALL section_release(subsection)
2717 :
2718 10624 : END SUBROUTINE create_dft_plus_u_section
2719 :
2720 : END MODULE input_cp2k_subsys
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