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: do_add, do_bondparm_covalent, do_bondparm_vdw, &
32 : do_cell_cif, do_cell_cp2k, do_cell_xsc, &
33 : do_cell_extxyz, do_cell_pdb, &
34 : do_conn_amb7, do_conn_g87, do_conn_g96, &
35 : do_conn_generate, do_conn_mol_set, do_conn_off, &
36 : do_conn_psf, do_conn_psf_u, do_conn_user, &
37 : do_coord_cif, do_coord_cp2k, do_coord_crd, &
38 : do_coord_g96, do_coord_off, do_coord_pdb, &
39 : do_coord_xtl, do_coord_xyz, do_remove, &
40 : do_skip_11, do_skip_12, do_skip_13, do_skip_14, &
41 : dump_pdb, gaussian
42 : USE input_cp2k_colvar, ONLY: create_colvar_section
43 : USE input_cp2k_mm, ONLY: create_neighbor_lists_section
44 : USE input_keyword_types, ONLY: keyword_create, keyword_release, keyword_type
45 : USE input_section_types, ONLY: section_add_keyword, section_add_subsection, &
46 : section_create, section_release, section_type
47 : USE input_val_types, ONLY: char_t, integer_t, lchar_t, real_t
48 : USE kinds, ONLY: dp
49 : USE physcon, ONLY: bohr
50 : USE string_utilities, ONLY: newline, s2a
51 : #include "./base/base_uses.f90"
52 :
53 : IMPLICIT NONE
54 : PRIVATE
55 :
56 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
57 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_subsys'
58 :
59 : PUBLIC :: create_subsys_section, &
60 : create_cell_section, &
61 : create_structure_data_section, &
62 : create_rng_section, &
63 : create_basis_section
64 :
65 : CONTAINS
66 :
67 : ! **************************************************************************************************
68 : !> \brief creates the cell section
69 : !> \param section ...
70 : !> \param periodic ...
71 : !> \author Ole Schuett
72 : ! **************************************************************************************************
73 20588 : SUBROUTINE create_cell_section(section, periodic)
74 : TYPE(section_type), POINTER :: section
75 : INTEGER, INTENT(IN), OPTIONAL :: periodic
76 :
77 : TYPE(section_type), POINTER :: subsection
78 :
79 20588 : CPASSERT(.NOT. ASSOCIATED(section))
80 : CALL section_create(section, __LOCATION__, "CELL", &
81 : description="Input parameters needed to set up the simulation cell. "// &
82 : "Simple products and fractions combined with functions of a single "// &
83 : "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
84 : "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available."//newline//newline// &
85 : "Cell settings are parsed in the following precedence order:"//newline// &
86 : "1. The external file set by CELL_FILE_NAME with a CELL_FILE_FORMAT;"//newline// &
87 : "2. The lengths and angles of cell vectors set by ABC and ALPHA_BETA_GAMMA;"//newline// &
88 : "3. The vectors set by A, B, C together;"//newline// &
89 : "4. If none above exist, the external file set by TOPOLOGY/COORD_FILE_NAME with "// &
90 20588 : "certain TOPOLOGY/COORD_FILE_FORMAT may also be parsed.")
91 20588 : CALL create_cell_section_low(section, periodic)
92 :
93 20588 : NULLIFY (subsection)
94 : CALL section_create(subsection, __LOCATION__, "CELL_REF", &
95 : description="Input parameters needed to set up the reference cell. "// &
96 : "This option can be used to keep the FFT grid fixed while "// &
97 : "running a cell optimization or NpT molecular dynamics. "// &
98 20588 : "Check the &CELL section for further details.")
99 20588 : CALL create_cell_section_low(subsection, periodic)
100 20588 : CALL section_add_subsection(section, subsection)
101 20588 : CALL section_release(subsection)
102 :
103 20588 : END SUBROUTINE create_cell_section
104 :
105 : ! **************************************************************************************************
106 : !> \brief populates cell section with keywords
107 : !> \param section ...
108 : !> \param periodic ...
109 : !> \author teo
110 : ! **************************************************************************************************
111 41176 : SUBROUTINE create_cell_section_low(section, periodic)
112 : TYPE(section_type), POINTER :: section
113 : INTEGER, INTENT(IN), OPTIONAL :: periodic
114 :
115 : INTEGER :: my_periodic
116 : TYPE(keyword_type), POINTER :: keyword
117 :
118 41176 : my_periodic = use_perd_xyz
119 41176 : IF (PRESENT(periodic)) my_periodic = periodic
120 :
121 41176 : NULLIFY (keyword)
122 : CALL keyword_create(keyword, __LOCATION__, name="A", &
123 : description="Specify the Cartesian components for the cell vector A. "// &
124 : "This defines the first column of the h matrix. "// &
125 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
126 : usage="A 10.000 0.000 0.000", unit_str="angstrom", &
127 41176 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
128 41176 : CALL section_add_keyword(section, keyword)
129 41176 : CALL keyword_release(keyword)
130 :
131 : CALL keyword_create(keyword, __LOCATION__, name="B", &
132 : description="Specify the Cartesian components for the cell vector B. "// &
133 : "This defines the second column of the h matrix. "// &
134 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
135 : usage="B 0.000 10.000 0.000", unit_str="angstrom", &
136 41176 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
137 41176 : CALL section_add_keyword(section, keyword)
138 41176 : CALL keyword_release(keyword)
139 :
140 : CALL keyword_create(keyword, __LOCATION__, name="C", &
141 : description="Specify the Cartesian components for the cell vector C. "// &
142 : "This defines the third column of the h matrix. "// &
143 : "Ignored if the keywords ABC or CELL_FILE_NAME are used.", &
144 : usage="C 0.000 0.000 10.000", unit_str="angstrom", &
145 41176 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
146 41176 : CALL section_add_keyword(section, keyword)
147 41176 : CALL keyword_release(keyword)
148 :
149 : CALL keyword_create(keyword, __LOCATION__, name="ABC", &
150 : description="Specify the lengths of the cell vectors A, B, and C, which"// &
151 : " defines the diagonal elements of h matrix for an orthorhombic cell."// &
152 : " For non-orthorhombic cells it is possible either to specify the angles "// &
153 : "ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
154 : "A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane. "// &
155 : "Ignored if CELL_FILE_NAME is used.", &
156 : usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
157 41176 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
158 41176 : CALL section_add_keyword(section, keyword)
159 41176 : CALL keyword_release(keyword)
160 :
161 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA_BETA_GAMMA", &
162 : variants=["ANGLES"], &
163 : description="Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
164 : "The convention is that A lies along the X-axis, B is in the XY plane. "// &
165 : "ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
166 : "GAMMA is the angle between A and B.", &
167 : usage="ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str="deg", &
168 : n_var=3, default_r_vals=[cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
169 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
170 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg")], &
171 205880 : repeats=.FALSE.)
172 41176 : CALL section_add_keyword(section, keyword)
173 41176 : CALL keyword_release(keyword)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
176 : description="The external file from which cell is parsed ", &
177 : repeats=.FALSE., usage="CELL_FILE_NAME <CHARACTER>", &
178 41176 : type_of_var=lchar_t)
179 41176 : CALL section_add_keyword(section, keyword)
180 41176 : CALL keyword_release(keyword)
181 :
182 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_FORMAT", &
183 : description="Format of the external file from which "// &
184 : "cell is parsed. If the format specifies a cell by "// &
185 : "lengths and angles of three vectors, then a cell "// &
186 : "matrix is constructed with the convention that A "// &
187 : "lies along the X-axis, B is in the XY plane. ALPHA "// &
188 : "is the angle between B and C, BETA is the angle "// &
189 : "between A and C, and GAMMA is the angle between A and B.", &
190 : usage="CELL_FILE_FORMAT (CP2K|CIF|XSC|EXTXYZ|XYZ|PDB)", &
191 : enum_c_vals=s2a("CP2K", "CIF", "XSC", "EXTXYZ", "XYZ", "PDB"), &
192 : enum_i_vals=[do_cell_cp2k, do_cell_cif, do_cell_xsc, do_cell_extxyz, do_cell_extxyz, do_cell_pdb], &
193 : enum_desc=s2a("Cell info in the CP2K native format", &
194 : "Cell info from CIF file (from fields `_cell_length_a` or `_cell.length_a`, etc)", &
195 : "Cell info in the XSC format (NAMD)", &
196 : "Cell info as `lattice=...` field in the comment line of Extended XYZ format", &
197 : "Alias for Extended XYZ", &
198 : "Cell info in the `CRYST1` record of PDB format"), &
199 41176 : default_i_val=do_cell_cp2k)
200 41176 : CALL section_add_keyword(section, keyword)
201 41176 : CALL keyword_release(keyword)
202 :
203 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
204 : description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
205 : "Important notice: This applies to the generation of the pair lists as well as to the "// &
206 : "application of the PBCs to positions. "// &
207 : "See the POISSON section to specify the periodicity used for the electrostatics. "// &
208 : "Typically the settings should be the same.", &
209 : usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
210 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
211 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
212 : use_perd_xy, use_perd_xz, use_perd_yz, &
213 : use_perd_xyz, use_perd_none], &
214 41176 : default_i_val=my_periodic)
215 41176 : CALL section_add_keyword(section, keyword)
216 41176 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
219 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
220 : "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
221 : "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
222 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
223 41176 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
224 41176 : CALL section_add_keyword(section, keyword)
225 41176 : CALL keyword_release(keyword)
226 :
227 : CALL keyword_create( &
228 : keyword, __LOCATION__, name="SYMMETRY", &
229 : description="Imposes an initial cell symmetry, according to the convention "// &
230 : "that A lies along the X-axis, B is in the XY plane. After the "// &
231 : "input cell information is parsed, the symmetry is enforced by "// &
232 : "reconstructing the cell matrix from lengths and angles of the "// &
233 : "cell vectors, taking averages if necessary. This process does "// &
234 : "not affect input atomic coordinates; in case a space group is "// &
235 : "to be detected and preserved for an optimization task, atomic "// &
236 : "coordinates should correspond to cell vectors already obeying "// &
237 : "the convention mentioned above.", &
238 : usage="SYMMETRY monoclinic", &
239 : enum_desc=s2a("No cell symmetry", &
240 : "Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)", &
241 : "Monoclinic (a ≠ b ≠ c, α = γ = 90°, β ≠ 90°)", &
242 : "Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 90°)", &
243 : "Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)", &
244 : "Tetragonal (a = b ≠ c, α = β = γ = 90°)", &
245 : "Tetragonal (a = c ≠ b, α = β = γ = 90°)", &
246 : "Tetragonal (a ≠ b = c, α = β = γ = 90°)", &
247 : "Tetragonal (alias for TETRAGONAL_AB)", &
248 : "Rhombohedral (a = b = c, α = β = γ ≠ 90°)", &
249 : "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
250 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)", &
251 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 120°)", &
252 : "Cubic (a = b = c, α = β = γ = 90°)"), &
253 : enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
254 : "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
255 : "HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
256 : enum_i_vals=[cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
257 : cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
258 : cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
259 : cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic], &
260 41176 : default_i_val=cell_sym_none)
261 41176 : CALL section_add_keyword(section, keyword)
262 41176 : CALL keyword_release(keyword)
263 :
264 41176 : END SUBROUTINE create_cell_section_low
265 :
266 : ! **************************************************************************************************
267 : !> \brief Creates the random number restart section
268 : !> \param section the section to create
269 : !> \author teo
270 : ! **************************************************************************************************
271 227390 : SUBROUTINE create_rng_section(section)
272 : TYPE(section_type), POINTER :: section
273 :
274 : TYPE(keyword_type), POINTER :: keyword
275 :
276 227390 : CPASSERT(.NOT. ASSOCIATED(section))
277 : CALL section_create(section, __LOCATION__, name="RNG_INIT", &
278 : description="Information to initialize the parallel random number generator streams", &
279 227390 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
280 227390 : NULLIFY (keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
283 : description="Specify an initial RNG stream record", repeats=.TRUE., &
284 227390 : usage="{RNG record string}", type_of_var=lchar_t)
285 227390 : CALL section_add_keyword(section, keyword)
286 227390 : CALL keyword_release(keyword)
287 :
288 227390 : END SUBROUTINE create_rng_section
289 :
290 : ! **************************************************************************************************
291 : !> \brief creates the structure of a subsys, i.e. a full set of
292 : !> atoms+mol+bounds+cell
293 : !> \param section the section to create
294 : !> \author fawzi
295 : ! **************************************************************************************************
296 9562 : SUBROUTINE create_subsys_section(section)
297 : TYPE(section_type), POINTER :: section
298 :
299 : TYPE(keyword_type), POINTER :: keyword
300 : TYPE(section_type), POINTER :: subsection
301 :
302 9562 : CPASSERT(.NOT. ASSOCIATED(section))
303 : CALL section_create(section, __LOCATION__, name="subsys", &
304 : description="a subsystem: coordinates, topology, molecules and cell", &
305 9562 : n_keywords=1, n_subsections=9, repeats=.FALSE.)
306 :
307 9562 : NULLIFY (keyword)
308 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
309 : description="Initial seed for the (pseudo)random number generator for the "// &
310 : "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
311 : "integer values are expected. A single value is replicated to fill up the "// &
312 : "full seed array with 6 numbers.", &
313 : n_var=-1, &
314 : type_of_var=integer_t, &
315 : usage="SEED {INTEGER} .. {INTEGER}", &
316 9562 : default_i_vals=[12345])
317 9562 : CALL section_add_keyword(section, keyword)
318 9562 : CALL keyword_release(keyword)
319 :
320 9562 : NULLIFY (subsection)
321 :
322 9562 : CALL create_rng_section(subsection)
323 9562 : CALL section_add_subsection(section, subsection)
324 9562 : CALL section_release(subsection)
325 :
326 9562 : CALL create_cell_section(subsection)
327 9562 : CALL section_add_subsection(section, subsection)
328 9562 : CALL section_release(subsection)
329 :
330 9562 : CALL create_coord_section(subsection)
331 9562 : CALL section_add_subsection(section, subsection)
332 9562 : CALL section_release(subsection)
333 :
334 9562 : CALL create_velocity_section(subsection)
335 9562 : CALL section_add_subsection(section, subsection)
336 9562 : CALL section_release(subsection)
337 :
338 9562 : CALL create_kind_section(subsection)
339 9562 : CALL section_add_subsection(section, subsection)
340 9562 : CALL section_release(subsection)
341 :
342 9562 : CALL create_topology_section(subsection)
343 9562 : CALL section_add_subsection(section, subsection)
344 9562 : CALL section_release(subsection)
345 :
346 9562 : CALL create_colvar_section(section=subsection)
347 9562 : CALL section_add_subsection(section, subsection)
348 9562 : CALL section_release(subsection)
349 :
350 9562 : CALL create_multipole_section(subsection)
351 9562 : CALL section_add_subsection(section, subsection)
352 9562 : CALL section_release(subsection)
353 :
354 9562 : CALL create_shell_coord_section(subsection)
355 9562 : CALL section_add_subsection(section, subsection)
356 9562 : CALL section_release(subsection)
357 :
358 9562 : CALL create_shell_vel_section(subsection)
359 9562 : CALL section_add_subsection(section, subsection)
360 9562 : CALL section_release(subsection)
361 9562 : CALL create_core_coord_section(subsection)
362 9562 : CALL section_add_subsection(section, subsection)
363 9562 : CALL section_release(subsection)
364 :
365 9562 : CALL create_core_vel_section(subsection)
366 9562 : CALL section_add_subsection(section, subsection)
367 9562 : CALL section_release(subsection)
368 :
369 9562 : CALL create_subsys_print_section(subsection)
370 9562 : CALL section_add_subsection(section, subsection)
371 9562 : CALL section_release(subsection)
372 :
373 9562 : END SUBROUTINE create_subsys_section
374 :
375 : ! **************************************************************************************************
376 : !> \brief Creates the subsys print section
377 : !> \param section the section to create
378 : !> \author teo
379 : ! **************************************************************************************************
380 9562 : SUBROUTINE create_subsys_print_section(section)
381 : TYPE(section_type), POINTER :: section
382 :
383 : TYPE(keyword_type), POINTER :: keyword
384 : TYPE(section_type), POINTER :: print_key
385 :
386 9562 : NULLIFY (print_key, keyword)
387 9562 : CPASSERT(.NOT. ASSOCIATED(section))
388 : CALL section_create(section, __LOCATION__, name="print", &
389 : description="Controls printings related to the subsys", &
390 9562 : n_keywords=0, n_subsections=9, repeats=.FALSE.)
391 :
392 : CALL cp_print_key_section_create(print_key, __LOCATION__, "atomic_coordinates", &
393 : description="controls the output of the atomic coordinates when setting up the"// &
394 : " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
395 : " trajectory.", unit_str="angstrom", &
396 9562 : print_level=medium_print_level, filename="__STD_OUT__")
397 9562 : CALL section_add_subsection(section, print_key)
398 9562 : CALL section_release(print_key)
399 :
400 9562 : CALL create_structure_data_section(print_key)
401 9562 : CALL section_add_subsection(section, print_key)
402 9562 : CALL section_release(print_key)
403 :
404 : CALL cp_print_key_section_create(print_key, __LOCATION__, "INTERATOMIC_DISTANCES", &
405 : description="Controls the printout of the interatomic distances when setting up the "// &
406 : "force environment", unit_str="angstrom", &
407 9562 : print_level=debug_print_level, filename="__STD_OUT__")
408 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_INTERATOMIC_DISTANCES", &
409 : description="Minimum allowed distance between two atoms. "// &
410 : "A warning is printed, if a smaller interatomic distance is encountered. "// &
411 : "The check is disabled for the threshold value 0 which is the default "// &
412 : "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
413 : "The run is aborted, if an interatomic distance is smaller than the absolute "// &
414 : "value of a negative threshold value.", &
415 9562 : default_r_val=0.5_dp*bohr, unit_str="angstrom")
416 9562 : CALL section_add_keyword(print_key, keyword)
417 9562 : CALL keyword_release(keyword)
418 9562 : CALL section_add_subsection(section, print_key)
419 9562 : CALL section_release(print_key)
420 :
421 : CALL cp_print_key_section_create(print_key, __LOCATION__, "topology_info", description= &
422 : "controls the printing of information in the topology settings", &
423 9562 : print_level=high_print_level, filename="__STD_OUT__")
424 : CALL keyword_create(keyword, __LOCATION__, name="xtl_info", &
425 : description="Prints information when parsing XTL files.", &
426 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
427 9562 : CALL section_add_keyword(print_key, keyword)
428 9562 : CALL keyword_release(keyword)
429 : CALL keyword_create(keyword, __LOCATION__, name="cif_info", &
430 : description="Prints information when parsing CIF files.", &
431 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 9562 : CALL section_add_keyword(print_key, keyword)
433 9562 : CALL keyword_release(keyword)
434 : CALL keyword_create(keyword, __LOCATION__, name="pdb_info", &
435 : description="Prints information when parsing PDB files.", &
436 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
437 9562 : CALL section_add_keyword(print_key, keyword)
438 9562 : CALL keyword_release(keyword)
439 : CALL keyword_create(keyword, __LOCATION__, name="xyz_info", &
440 : description="Prints information when parsing XYZ files.", &
441 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
442 9562 : CALL section_add_keyword(print_key, keyword)
443 9562 : CALL keyword_release(keyword)
444 : CALL keyword_create(keyword, __LOCATION__, name="psf_info", &
445 : description="Prints information when parsing PSF files.", &
446 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 9562 : CALL section_add_keyword(print_key, keyword)
448 9562 : CALL keyword_release(keyword)
449 : CALL keyword_create(keyword, __LOCATION__, name="amber_info", &
450 : description="Prints information when parsing ABER topology files.", &
451 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
452 9562 : CALL section_add_keyword(print_key, keyword)
453 9562 : CALL keyword_release(keyword)
454 : CALL keyword_create(keyword, __LOCATION__, name="g96_info", &
455 : description="Prints information when parsing G96 files.", &
456 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
457 9562 : CALL section_add_keyword(print_key, keyword)
458 9562 : CALL keyword_release(keyword)
459 : CALL keyword_create(keyword, __LOCATION__, name="crd_info", &
460 : description="Prints information when parsing CRD files.", &
461 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
462 9562 : CALL section_add_keyword(print_key, keyword)
463 9562 : CALL keyword_release(keyword)
464 : CALL keyword_create(keyword, __LOCATION__, name="gtop_info", &
465 : description="Prints information when parsing GROMOS topology files.", &
466 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
467 9562 : CALL section_add_keyword(print_key, keyword)
468 9562 : CALL keyword_release(keyword)
469 : CALL keyword_create(keyword, __LOCATION__, name="util_info", &
470 : description="Prints information regarding topology utilities", &
471 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
472 9562 : CALL section_add_keyword(print_key, keyword)
473 9562 : CALL keyword_release(keyword)
474 : CALL keyword_create(keyword, __LOCATION__, name="generate_info", &
475 : description="Prints information regarding topology generation", &
476 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
477 9562 : CALL section_add_keyword(print_key, keyword)
478 9562 : CALL keyword_release(keyword)
479 9562 : CALL section_add_subsection(section, print_key)
480 9562 : CALL section_release(print_key)
481 :
482 : CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
483 : description="controls the output of the cell parameters", &
484 : print_level=medium_print_level, filename="__STD_OUT__", &
485 9562 : unit_str="angstrom")
486 9562 : CALL section_add_subsection(section, print_key)
487 9562 : CALL section_release(print_key)
488 :
489 : CALL cp_print_key_section_create(print_key, __LOCATION__, "kinds", &
490 : description="controls the output of information on the kinds", &
491 9562 : print_level=medium_print_level, filename="__STD_OUT__")
492 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
493 : description="If the printkey is activated controls the printing of the"// &
494 : " fist_potential, gth_potential, sgp_potential or all electron"// &
495 : " potential information", &
496 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 9562 : CALL section_add_keyword(print_key, keyword)
498 9562 : CALL keyword_release(keyword)
499 : CALL keyword_create(keyword, __LOCATION__, name="basis_set", &
500 : description="If the printkey is activated controls the printing of basis set information", &
501 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
502 9562 : CALL section_add_keyword(print_key, keyword)
503 9562 : CALL keyword_release(keyword)
504 : CALL keyword_create(keyword, __LOCATION__, name="se_parameters", &
505 : description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
506 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
507 9562 : CALL section_add_keyword(print_key, keyword)
508 9562 : CALL keyword_release(keyword)
509 9562 : CALL section_add_subsection(section, print_key)
510 9562 : CALL section_release(print_key)
511 :
512 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SYMMETRY", &
513 : description="controls the output of symmetry information", &
514 9562 : print_level=debug_print_level + 1, filename="__STD_OUT__")
515 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
516 : description="Assume the system is an isolated molecule", &
517 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
518 9562 : CALL section_add_keyword(print_key, keyword)
519 9562 : CALL keyword_release(keyword)
520 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GEO", &
521 : description="Accuracy required for symmetry detection", &
522 9562 : default_r_val=1.0E-4_dp)
523 9562 : CALL section_add_keyword(print_key, keyword)
524 9562 : CALL keyword_release(keyword)
525 : CALL keyword_create(keyword, __LOCATION__, name="STANDARD_ORIENTATION", &
526 : description="Print molecular coordinates in standard orientation", &
527 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
528 9562 : CALL section_add_keyword(print_key, keyword)
529 9562 : CALL keyword_release(keyword)
530 : CALL keyword_create(keyword, __LOCATION__, name="INERTIA", &
531 : description="Print molecular inertia tensor", &
532 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
533 9562 : CALL section_add_keyword(print_key, keyword)
534 9562 : CALL keyword_release(keyword)
535 : CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_ELEMENTS", &
536 : description="Print symmetry elements", &
537 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
538 9562 : CALL section_add_keyword(print_key, keyword)
539 9562 : CALL keyword_release(keyword)
540 : CALL keyword_create(keyword, __LOCATION__, name="ALL", &
541 : description="Print all symmetry information", &
542 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
543 9562 : CALL section_add_keyword(print_key, keyword)
544 9562 : CALL keyword_release(keyword)
545 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION_MATRICES", &
546 : description="All the rotation matrices of the point group", &
547 9562 : default_l_val=.FALSE.)
548 9562 : CALL section_add_keyword(print_key, keyword)
549 9562 : CALL keyword_release(keyword)
550 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_SYMMETRY", &
551 : description="Check if calculated symmetry has expected value."// &
552 : " Use either Schoenfliess or Hermann-Maugin symbols", &
553 9562 : default_c_val="NONE")
554 9562 : CALL section_add_keyword(print_key, keyword)
555 9562 : CALL keyword_release(keyword)
556 9562 : CALL section_add_subsection(section, print_key)
557 9562 : CALL section_release(print_key)
558 :
559 : CALL cp_print_key_section_create(print_key, __LOCATION__, "molecules", &
560 : description="controls the output of information on the molecules", &
561 9562 : print_level=medium_print_level, filename="__STD_OUT__")
562 9562 : CALL section_add_subsection(section, print_key)
563 9562 : CALL section_release(print_key)
564 :
565 : CALL cp_print_key_section_create(print_key, __LOCATION__, "radii", &
566 : description="controls the output of radii information", unit_str="angstrom", &
567 9562 : print_level=high_print_level, filename="__STD_OUT__")
568 :
569 : CALL keyword_create(keyword, __LOCATION__, name="core_charges_radii", &
570 : description="If the printkey is activated controls the printing of the radii of the core charges", &
571 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
572 9562 : CALL section_add_keyword(print_key, keyword)
573 9562 : CALL keyword_release(keyword)
574 :
575 : CALL keyword_create(keyword, __LOCATION__, name="pgf_radii", &
576 : description="If the printkey is activated controls the printing of the core gaussian radii", &
577 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
578 9562 : CALL section_add_keyword(print_key, keyword)
579 9562 : CALL keyword_release(keyword)
580 :
581 : CALL keyword_create(keyword, __LOCATION__, name="set_radii", &
582 : description="If the printkey is activated controls the printing of the set_radii", &
583 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
584 9562 : CALL section_add_keyword(print_key, keyword)
585 9562 : CALL keyword_release(keyword)
586 :
587 : CALL keyword_create(keyword, __LOCATION__, name="kind_radii", &
588 : description="If the printkey is activated controls the printing of the kind_radii", &
589 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
590 9562 : CALL section_add_keyword(print_key, keyword)
591 9562 : CALL keyword_release(keyword)
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="core_charge_radii", &
594 : description="If the printkey is activated controls the printing of the core_charge_radii", &
595 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
596 9562 : CALL section_add_keyword(print_key, keyword)
597 9562 : CALL keyword_release(keyword)
598 :
599 : CALL keyword_create(keyword, __LOCATION__, name="ppl_radii", &
600 : description="If the printkey is activated controls the printing of the "// &
601 : "pseudo potential local radii", &
602 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
603 9562 : CALL section_add_keyword(print_key, keyword)
604 9562 : CALL keyword_release(keyword)
605 :
606 : CALL keyword_create(keyword, __LOCATION__, name="ppnl_radii", &
607 : description="If the printkey is activated controls the printing of the "// &
608 : "pseudo potential non local radii", &
609 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
610 9562 : CALL section_add_keyword(print_key, keyword)
611 9562 : CALL keyword_release(keyword)
612 :
613 : CALL keyword_create(keyword, __LOCATION__, name="gapw_prj_radii", &
614 : description="If the printkey is activated controls the printing of the gapw projector radii", &
615 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
616 9562 : CALL section_add_keyword(print_key, keyword)
617 9562 : CALL keyword_release(keyword)
618 :
619 9562 : CALL section_add_subsection(section, print_key)
620 9562 : CALL section_release(print_key)
621 :
622 9562 : END SUBROUTINE create_subsys_print_section
623 :
624 : ! **************************************************************************************************
625 : !> \brief Creates the multipole section
626 : !> \param section the section to create
627 : !> \author teo
628 : ! **************************************************************************************************
629 9562 : SUBROUTINE create_multipole_section(section)
630 : TYPE(section_type), POINTER :: section
631 :
632 : TYPE(keyword_type), POINTER :: keyword
633 : TYPE(section_type), POINTER :: subsection
634 :
635 9562 : CPASSERT(.NOT. ASSOCIATED(section))
636 : CALL section_create(section, __LOCATION__, name="multipoles", &
637 : description="Specifies the dipoles and quadrupoles for particles.", &
638 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
639 :
640 9562 : NULLIFY (keyword, subsection)
641 : CALL section_create(subsection, __LOCATION__, name="dipoles", &
642 : description="Specifies the dipoles of the particles.", &
643 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
644 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
645 : description="The dipole components for each atom in the format: "// &
646 : "$D_x \ D_y \ D_z$", &
647 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
648 9562 : type_of_var=real_t, n_var=3)
649 9562 : CALL section_add_keyword(subsection, keyword)
650 9562 : CALL keyword_release(keyword)
651 9562 : CALL section_add_subsection(section, subsection)
652 9562 : CALL section_release(subsection)
653 :
654 : CALL section_create(subsection, __LOCATION__, name="quadrupoles", &
655 : description="Specifies the quadrupoles of the particles.", &
656 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
657 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
658 : description="The quadrupole components for each atom in the format: "// &
659 : "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
660 : repeats=.TRUE., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
661 9562 : type_of_var=real_t, n_var=6)
662 9562 : CALL section_add_keyword(subsection, keyword)
663 9562 : CALL keyword_release(keyword)
664 9562 : CALL section_add_subsection(section, subsection)
665 9562 : CALL section_release(subsection)
666 :
667 9562 : END SUBROUTINE create_multipole_section
668 :
669 : ! **************************************************************************************************
670 : !> \brief creates structure data section for output.. both subsys (for initialization)
671 : !> and motion section..
672 : !> \param print_key ...
673 : ! **************************************************************************************************
674 19124 : SUBROUTINE create_structure_data_section(print_key)
675 : TYPE(section_type), POINTER :: print_key
676 :
677 : TYPE(keyword_type), POINTER :: keyword
678 :
679 19124 : CPASSERT(.NOT. ASSOCIATED(print_key))
680 :
681 19124 : NULLIFY (keyword)
682 :
683 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="STRUCTURE_DATA", &
684 : description="Request the printing of special structure data during a structure "// &
685 : "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
686 19124 : print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
687 :
688 : CALL keyword_create(keyword, __LOCATION__, name="POSITION", variants=["POS"], &
689 : description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
690 : "by a list of their indices", &
691 : usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
692 38248 : type_of_var=integer_t)
693 19124 : CALL section_add_keyword(print_key, keyword)
694 19124 : CALL keyword_release(keyword)
695 :
696 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_SCALED", variants=["POS_SCALED"], &
697 : description="Print the position vectors in scaled coordinates of the atoms specified "// &
698 : "by a list of their indices", &
699 : usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
700 38248 : type_of_var=integer_t)
701 19124 : CALL section_add_keyword(print_key, keyword)
702 19124 : CALL keyword_release(keyword)
703 :
704 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCE", variants=["DIS"], &
705 : description="Print the distance between the atoms a and b specified by their indices", &
706 : usage="DISTANCE {integer} {integer}", n_var=2, repeats=.TRUE., &
707 38248 : type_of_var=integer_t)
708 19124 : CALL section_add_keyword(print_key, keyword)
709 19124 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="ANGLE", variants=["ANG"], &
712 : description="Print the angle formed by the atoms specified by their indices", &
713 : usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.TRUE., &
714 38248 : type_of_var=integer_t)
715 19124 : CALL section_add_keyword(print_key, keyword)
716 19124 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
719 : description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
720 : "the atoms (b,c,d) specified by their indices", &
721 : usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
722 19124 : repeats=.TRUE., type_of_var=integer_t)
723 19124 : CALL section_add_keyword(print_key, keyword)
724 19124 : CALL keyword_release(keyword)
725 :
726 19124 : END SUBROUTINE create_structure_data_section
727 :
728 : ! **************************************************************************************************
729 : !> \brief Creates the velocity section
730 : !> \param section the section to create
731 : !> \author teo
732 : ! **************************************************************************************************
733 9562 : SUBROUTINE create_velocity_section(section)
734 : TYPE(section_type), POINTER :: section
735 :
736 : TYPE(keyword_type), POINTER :: keyword
737 :
738 9562 : CPASSERT(.NOT. ASSOCIATED(section))
739 : CALL section_create(section, __LOCATION__, name="velocity", &
740 : description="The velocities for simple systems or "// &
741 : "the centroid mode in PI runs, xyz format by default", &
742 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
743 9562 : NULLIFY (keyword)
744 : CALL keyword_create(keyword, __LOCATION__, name="PINT_UNIT", &
745 : description="Specify the units of measurement for the velocities "// &
746 : "(currently works only for the path integral code). "// &
747 : "All available CP2K units can be used.", &
748 : usage="PINT_UNIT angstrom*au_t^-1", &
749 9562 : default_c_val="bohr*au_t^-1")
750 9562 : CALL section_add_keyword(section, keyword)
751 9562 : CALL keyword_release(keyword)
752 :
753 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
754 : description="The atomic velocities in the format: "// &
755 : "$ v_x \ v_y \ v_z$ "// &
756 : "The same order as for the atomic coordinates is assumed.", &
757 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
758 9562 : type_of_var=real_t, n_var=3)
759 9562 : CALL section_add_keyword(section, keyword)
760 9562 : CALL keyword_release(keyword)
761 :
762 9562 : END SUBROUTINE create_velocity_section
763 :
764 : ! **************************************************************************************************
765 : !> \brief Creates the shell velocity section
766 : !> \param section the section to create
767 : !> \author teo
768 : ! **************************************************************************************************
769 9562 : SUBROUTINE create_shell_vel_section(section)
770 : TYPE(section_type), POINTER :: section
771 :
772 : TYPE(keyword_type), POINTER :: keyword
773 :
774 9562 : CPASSERT(.NOT. ASSOCIATED(section))
775 : CALL section_create(section, __LOCATION__, name="shell_velocity", &
776 : description="The velocities of shells for shell-model potentials, "// &
777 : "in xyz format ", &
778 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
779 9562 : NULLIFY (keyword)
780 :
781 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
782 : description="The shell particle velocities in the format: "// &
783 : "$v_x \ v_y \ v_z$ "// &
784 : "The same order as for the shell particle coordinates is assumed.", &
785 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
786 9562 : type_of_var=real_t, n_var=3)
787 9562 : CALL section_add_keyword(section, keyword)
788 9562 : CALL keyword_release(keyword)
789 :
790 9562 : END SUBROUTINE create_shell_vel_section
791 :
792 : ! **************************************************************************************************
793 : !> \brief Creates the shell velocity section
794 : !> \param section the section to create
795 : !> \author teo
796 : ! **************************************************************************************************
797 9562 : SUBROUTINE create_core_vel_section(section)
798 : TYPE(section_type), POINTER :: section
799 :
800 : TYPE(keyword_type), POINTER :: keyword
801 :
802 9562 : CPASSERT(.NOT. ASSOCIATED(section))
803 : CALL section_create(section, __LOCATION__, name="core_velocity", &
804 : description="The velocities of cores for shell-model potentials, "// &
805 : "in xyz format ", &
806 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
807 9562 : NULLIFY (keyword)
808 :
809 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
810 : description="The core particle velocities in the format: "// &
811 : "$v_x \ v_y \ v_z$ "// &
812 : "The same order as for the core particle coordinates is assumed.", &
813 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
814 9562 : type_of_var=real_t, n_var=3)
815 9562 : CALL section_add_keyword(section, keyword)
816 9562 : CALL keyword_release(keyword)
817 :
818 9562 : END SUBROUTINE create_core_vel_section
819 :
820 : ! **************************************************************************************************
821 : !> \brief Creates the &POTENTIAL section
822 : !> \param section the section to create
823 : !> \author teo
824 : ! **************************************************************************************************
825 9562 : SUBROUTINE create_potential_section(section)
826 : TYPE(section_type), POINTER :: section
827 :
828 : TYPE(keyword_type), POINTER :: keyword
829 :
830 : CALL section_create(section, __LOCATION__, name="potential", &
831 : description="Section used to specify Potentials.", &
832 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
833 9562 : NULLIFY (keyword)
834 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
835 : description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
836 9562 : repeats=.TRUE., type_of_var=lchar_t)
837 9562 : CALL section_add_keyword(section, keyword)
838 9562 : CALL keyword_release(keyword)
839 :
840 9562 : END SUBROUTINE create_potential_section
841 :
842 : ! **************************************************************************************************
843 : !> \brief Creates the &KG_POTENTIAL section
844 : !> \param section the section to create
845 : !> \author JGH
846 : ! **************************************************************************************************
847 9562 : SUBROUTINE create_kgpot_section(section)
848 : TYPE(section_type), POINTER :: section
849 :
850 : TYPE(keyword_type), POINTER :: keyword
851 :
852 : CALL section_create(section, __LOCATION__, name="kg_potential", &
853 : description="Section used to specify KG Potentials.", &
854 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
855 9562 : NULLIFY (keyword)
856 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
857 : description="CP2K KG TNADD Potential Standard Format (TNADD)", &
858 9562 : repeats=.TRUE., type_of_var=lchar_t)
859 9562 : CALL section_add_keyword(section, keyword)
860 9562 : CALL keyword_release(keyword)
861 :
862 9562 : END SUBROUTINE create_kgpot_section
863 :
864 : ! **************************************************************************************************
865 : !> \brief Creates the &BASIS section
866 : !> \param section the section to create
867 : !> \author teo
868 : ! **************************************************************************************************
869 19124 : SUBROUTINE create_basis_section(section)
870 : TYPE(section_type), POINTER :: section
871 :
872 : TYPE(keyword_type), POINTER :: keyword
873 :
874 : CALL section_create(section, __LOCATION__, name="BASIS", &
875 : description="Section used to specify a general basis set for QM calculations.", &
876 19124 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
877 :
878 19124 : NULLIFY (keyword)
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
881 : description="The type of basis set defined in this section.", &
882 : lone_keyword_c_val="Orbital", &
883 19124 : usage="Orbital", default_c_val="Orbital")
884 19124 : CALL section_add_keyword(section, keyword)
885 19124 : CALL keyword_release(keyword)
886 :
887 : CALL keyword_create( &
888 : keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
889 : repeats=.TRUE., type_of_var=lchar_t, &
890 : description="CP2K Basis Set Standard Format:"//newline//newline// &
891 : "```"//newline// &
892 : "Element symbol Name of the basis set Alias names"//newline// &
893 : "nset (repeat the following block of lines nset times)"//newline// &
894 : "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
895 : "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// &
896 : "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// &
897 : " . . . . ."//newline// &
898 : " . . . . ."//newline// &
899 : " . . . . ."//newline// &
900 : "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// &
901 : "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// &
902 : newline// &
903 : newline// &
904 : "nset : Number of exponent sets"//newline// &
905 : "n : Principle quantum number (only for orbital label printing)"//newline// &
906 : "lmax : Maximum angular momentum quantum number l"//newline// &
907 : "lmin : Minimum angular momentum quantum number l"//newline// &
908 : "nshell(l): Number of shells for angular momentum quantum number l"//newline// &
909 : "a : Exponent"//newline// &
910 : "c : Contraction coefficient"//newline// &
911 19124 : "```")
912 19124 : CALL section_add_keyword(section, keyword)
913 19124 : CALL keyword_release(keyword)
914 :
915 19124 : END SUBROUTINE create_basis_section
916 :
917 : ! **************************************************************************************************
918 : !> \brief Creates the &COORD section
919 : !> \param section the section to create
920 : !> \author teo
921 : ! **************************************************************************************************
922 9562 : SUBROUTINE create_coord_section(section)
923 : TYPE(section_type), POINTER :: section
924 :
925 : TYPE(keyword_type), POINTER :: keyword
926 :
927 9562 : CPASSERT(.NOT. ASSOCIATED(section))
928 : CALL section_create(section, __LOCATION__, name="coord", &
929 : description="The coordinates for simple systems (like small QM cells) "// &
930 : "are specified here by default using explicit XYZ coordinates. "// &
931 : "Simple products and fractions combined with functions of a single "// &
932 : "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
933 : "More complex systems should be given via an external coordinate "// &
934 : "file in the SUBSYS%TOPOLOGY section.", &
935 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
936 9562 : NULLIFY (keyword)
937 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
938 : description='Specify the unit of measurement for the coordinates in input'// &
939 : "All available CP2K units can be used.", &
940 9562 : usage="UNIT angstrom", default_c_val="angstrom")
941 9562 : CALL section_add_keyword(section, keyword)
942 9562 : CALL keyword_release(keyword)
943 :
944 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
945 : description='Specify if the coordinates in input are scaled. '// &
946 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
947 : usage="SCALED F", default_l_val=.FALSE., &
948 9562 : lone_keyword_l_val=.TRUE.)
949 9562 : CALL section_add_keyword(section, keyword)
950 9562 : CALL keyword_release(keyword)
951 :
952 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
953 : description="The atomic coordinates in the format:"//newline//newline// &
954 : "`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
955 : "The `MOLNAME` is optional. If not provided the molecule name "// &
956 : "is internally created. All other fields after `MOLNAME` are simply ignored.", &
957 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {String}}", &
958 9562 : type_of_var=lchar_t)
959 9562 : CALL section_add_keyword(section, keyword)
960 9562 : CALL keyword_release(keyword)
961 9562 : END SUBROUTINE create_coord_section
962 :
963 : ! **************************************************************************************************
964 : !> \brief Creates the &SHELL_COORD section
965 : !> \param section the section to create
966 : !> \author teo
967 : ! **************************************************************************************************
968 9562 : SUBROUTINE create_shell_coord_section(section)
969 : TYPE(section_type), POINTER :: section
970 :
971 : TYPE(keyword_type), POINTER :: keyword
972 :
973 9562 : CPASSERT(.NOT. ASSOCIATED(section))
974 : CALL section_create(section, __LOCATION__, name="shell_coord", &
975 : description="The shell coordinates for the shell-model potentials"// &
976 : " xyz format with an additional column for the index of the corresponding particle", &
977 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
978 9562 : NULLIFY (keyword)
979 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
980 : description='Specify the unit of measurement for the coordinates in input'// &
981 : "All available CP2K units can be used.", &
982 9562 : usage="UNIT angstrom", default_c_val="angstrom")
983 9562 : CALL section_add_keyword(section, keyword)
984 9562 : CALL keyword_release(keyword)
985 :
986 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
987 : description='Specify if the coordinates in input are scaled. '// &
988 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
989 : usage="SCALED F", default_l_val=.FALSE., &
990 9562 : lone_keyword_l_val=.TRUE.)
991 9562 : CALL section_add_keyword(section, keyword)
992 9562 : CALL keyword_release(keyword)
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
995 : description="The shell particle coordinates in the format:"//newline//newline// &
996 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
997 : "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
998 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
999 9562 : type_of_var=lchar_t)
1000 9562 : CALL section_add_keyword(section, keyword)
1001 9562 : CALL keyword_release(keyword)
1002 :
1003 9562 : END SUBROUTINE create_shell_coord_section
1004 :
1005 : ! **************************************************************************************************
1006 : !> \brief Creates the &core_COORD section
1007 : !> \param section the section to create
1008 : !> \author teo
1009 : ! **************************************************************************************************
1010 9562 : SUBROUTINE create_core_coord_section(section)
1011 : TYPE(section_type), POINTER :: section
1012 :
1013 : TYPE(keyword_type), POINTER :: keyword
1014 :
1015 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1016 : CALL section_create(section, __LOCATION__, name="core_coord", &
1017 : description="The core coordinates for the shell-model potentials"// &
1018 : " xyz format with an additional column for the index of the corresponding particle", &
1019 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1020 9562 : NULLIFY (keyword)
1021 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1022 : description='Specify the unit of measurement for the coordinates in input'// &
1023 : "All available CP2K units can be used.", &
1024 9562 : usage="UNIT angstrom", default_c_val="angstrom")
1025 9562 : CALL section_add_keyword(section, keyword)
1026 9562 : CALL keyword_release(keyword)
1027 :
1028 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
1029 : description='Specify if the coordinates in input are scaled. '// &
1030 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
1031 : usage="SCALED F", default_l_val=.FALSE., &
1032 9562 : lone_keyword_l_val=.TRUE.)
1033 9562 : CALL section_add_keyword(section, keyword)
1034 9562 : CALL keyword_release(keyword)
1035 :
1036 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1037 : description="The core particle coordinates in the format:"//newline//newline// &
1038 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1039 : "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1040 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1041 9562 : type_of_var=lchar_t)
1042 9562 : CALL section_add_keyword(section, keyword)
1043 9562 : CALL keyword_release(keyword)
1044 :
1045 9562 : END SUBROUTINE create_core_coord_section
1046 :
1047 : ! **************************************************************************************************
1048 : !> \brief Creates the QM/MM section
1049 : !> \param section the section to create
1050 : !> \author teo
1051 : ! **************************************************************************************************
1052 9562 : SUBROUTINE create_kind_section(section)
1053 : TYPE(section_type), POINTER :: section
1054 :
1055 : TYPE(keyword_type), POINTER :: keyword
1056 : TYPE(section_type), POINTER :: subsection
1057 :
1058 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1059 :
1060 : CALL section_create(section, __LOCATION__, name="KIND", &
1061 : description="The description of the kind of the atoms (mostly for QM)", &
1062 9562 : n_keywords=20, n_subsections=1, repeats=.TRUE.)
1063 :
1064 9562 : NULLIFY (keyword)
1065 :
1066 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1067 : description="The name of the kind described in this section.", &
1068 9562 : usage="H", default_c_val="DEFAULT")
1069 9562 : CALL section_add_keyword(section, keyword)
1070 9562 : CALL keyword_release(keyword)
1071 :
1072 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", &
1073 : description="The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST). "// &
1074 : "Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are "// &
1075 : "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1076 : "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1077 : "If a value for FORM is given, also TYPE has to be set explicitly.", &
1078 : usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=[" ", " ", " "], &
1079 : citations=[VandeVondele2005a, VandeVondele2007], &
1080 57372 : repeats=.TRUE., n_var=-1)
1081 9562 : CALL section_add_keyword(section, keyword)
1082 9562 : CALL keyword_release(keyword)
1083 :
1084 : ! old type basis set input keywords
1085 : ! kept for backward compatibility
1086 : CALL keyword_create( &
1087 : keyword, __LOCATION__, name="AUX_BASIS_SET", &
1088 : variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
1089 : description="The auxiliary basis set (GTO type)", &
1090 : usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
1091 : n_var=1, &
1092 : deprecation_notice="use 'BASIS_SET AUX ...' instead", &
1093 9562 : removed=.TRUE.)
1094 9562 : CALL section_add_keyword(section, keyword)
1095 9562 : CALL keyword_release(keyword)
1096 :
1097 : CALL keyword_create( &
1098 : keyword, __LOCATION__, name="RI_AUX_BASIS_SET", &
1099 : variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
1100 : description="The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1101 : usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
1102 : n_var=1, &
1103 : deprecation_notice="Use 'BASIS_SET RI_AUX ...' instead.", &
1104 9562 : removed=.TRUE.)
1105 9562 : CALL section_add_keyword(section, keyword)
1106 9562 : CALL keyword_release(keyword)
1107 :
1108 : CALL keyword_create( &
1109 : keyword, __LOCATION__, name="LRI_BASIS_SET", &
1110 : variants=s2a("LRI_BASIS"), &
1111 : description="The local resolution of identity basis set (GTO type)", &
1112 : usage="LRI_BASIS_SET", default_c_val=" ", &
1113 : n_var=1, &
1114 : deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1115 9562 : removed=.TRUE.)
1116 9562 : CALL section_add_keyword(section, keyword)
1117 9562 : CALL keyword_release(keyword)
1118 :
1119 : CALL keyword_create( &
1120 : keyword, __LOCATION__, name="AUX_FIT_BASIS_SET", &
1121 : variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
1122 : description="The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1123 : usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
1124 : citations=[Guidon2010], &
1125 : n_var=1, &
1126 : deprecation_notice="Use 'BASIS_SET AUX_FIT ...' instead.", &
1127 19124 : removed=.TRUE.)
1128 9562 : CALL section_add_keyword(section, keyword)
1129 9562 : CALL keyword_release(keyword)
1130 : ! end of old basis set keywords
1131 :
1132 : CALL keyword_create(keyword, __LOCATION__, name="ELEC_CONF", &
1133 : description="Specifies the electronic configuration used in construction the "// &
1134 : "atomic initial guess (see the pseudo potential file for the default values).", &
1135 : usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1136 9562 : n_var=-1, type_of_var=integer_t)
1137 9562 : CALL section_add_keyword(section, keyword)
1138 9562 : CALL keyword_release(keyword)
1139 :
1140 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CORRECTION", &
1141 : description="Corrects the effective nuclear charge", &
1142 : usage="CORE_CORRECTION 1.0", n_var=1, &
1143 9562 : default_r_val=0.0_dp)
1144 9562 : CALL section_add_keyword(section, keyword)
1145 9562 : CALL keyword_release(keyword)
1146 :
1147 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIZATION", &
1148 : description="The magnetization used in the atomic initial guess. "// &
1149 : "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1150 : usage="MAGNETIZATION 0.5", n_var=1, &
1151 9562 : default_r_val=0.0_dp)
1152 9562 : CALL section_add_keyword(section, keyword)
1153 9562 : CALL keyword_release(keyword)
1154 :
1155 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
1156 : variants=["ELEMENT_SYMBOL"], &
1157 : description="The element of the actual kind "// &
1158 : "(if not given it is inferred from the kind name)", &
1159 19124 : usage="ELEMENT O", type_of_var=char_t, n_var=1)
1160 9562 : CALL section_add_keyword(section, keyword)
1161 9562 : CALL keyword_release(keyword)
1162 :
1163 : CALL keyword_create(keyword, __LOCATION__, name="MASS", &
1164 : variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
1165 : description="The mass of the atom "// &
1166 : "(if negative or non present it is inferred from the element symbol)", &
1167 9562 : usage="MASS 2.0", type_of_var=real_t, n_var=1)
1168 9562 : CALL section_add_keyword(section, keyword)
1169 9562 : CALL keyword_release(keyword)
1170 :
1171 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
1172 : description="The name of the file where to find this kinds pseudopotential."// &
1173 : " Default file is specified in DFT section.", &
1174 9562 : usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1175 9562 : CALL section_add_keyword(section, keyword)
1176 9562 : CALL keyword_release(keyword)
1177 :
1178 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
1179 : description="The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1180 : deprecation_notice="Use 'POTENTIAL <TYPE> ...' instead.", &
1181 9562 : usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1182 9562 : CALL section_add_keyword(section, keyword)
1183 9562 : CALL keyword_release(keyword)
1184 :
1185 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL", &
1186 : variants=["POT"], &
1187 : description="The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind.", &
1188 : usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, default_c_vals=[" ", " "], &
1189 66934 : citations=[Goedecker1996, Hartwigsen1998, Krack2005], n_var=-1)
1190 9562 : CALL section_add_keyword(section, keyword)
1191 9562 : CALL keyword_release(keyword)
1192 :
1193 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL_FILE_NAME", &
1194 : description="The name of the file where to find this kinds KG potential."// &
1195 : " Default file is specified in DFT section.", &
1196 9562 : usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1197 9562 : CALL section_add_keyword(section, keyword)
1198 9562 : CALL keyword_release(keyword)
1199 :
1200 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL", &
1201 : variants=["KG_POT"], &
1202 : description="The name of the non-additive atomic kinetic energy potential.", &
1203 19124 : usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1204 9562 : CALL section_add_keyword(section, keyword)
1205 9562 : CALL keyword_release(keyword)
1206 :
1207 : CALL keyword_create(keyword, __LOCATION__, name="ECP_SEMI_LOCAL", &
1208 : description="Use ECPs in the original semi-local form."// &
1209 : " This requires the availability of the corresponding integral library."// &
1210 : " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1211 9562 : usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1212 9562 : CALL section_add_keyword(section, keyword)
1213 9562 : CALL keyword_release(keyword)
1214 :
1215 : CALL keyword_create(keyword, __LOCATION__, name="COVALENT_RADIUS", &
1216 : description="Use this covalent radius (in Angstrom) for all atoms of "// &
1217 : "the atomic kind instead of the internally tabulated default value", &
1218 : usage="COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1219 9562 : unit_str="angstrom")
1220 9562 : CALL section_add_keyword(section, keyword)
1221 9562 : CALL keyword_release(keyword)
1222 :
1223 : CALL keyword_create(keyword, __LOCATION__, name="VDW_RADIUS", &
1224 : description="Use this van der Waals radius (in Angstrom) for all atoms of "// &
1225 : "the atomic kind instead of the internally tabulated default value", &
1226 9562 : usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1227 9562 : CALL section_add_keyword(section, keyword)
1228 9562 : CALL keyword_release(keyword)
1229 :
1230 : CALL keyword_create(keyword, __LOCATION__, name="HARD_EXP_RADIUS", &
1231 : description="The region where the hard density is supposed to be confined"// &
1232 : " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1233 9562 : usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1234 9562 : CALL section_add_keyword(section, keyword)
1235 9562 : CALL keyword_release(keyword)
1236 :
1237 : CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
1238 : description="Max radius for the basis functions used to"// &
1239 : " generate the local projectors in GAPW [Bohr]", &
1240 9562 : usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1241 9562 : CALL section_add_keyword(section, keyword)
1242 9562 : CALL keyword_release(keyword)
1243 :
1244 : CALL keyword_create(keyword, __LOCATION__, name="RHO0_EXP_RADIUS", &
1245 : description="the radius which defines the atomic region where "// &
1246 : "the hard compensation density is confined. "// &
1247 : "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1248 9562 : usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1249 9562 : CALL section_add_keyword(section, keyword)
1250 9562 : CALL keyword_release(keyword)
1251 :
1252 : CALL keyword_create(keyword, __LOCATION__, name="LEBEDEV_GRID", &
1253 : description="The number of points for the angular part of "// &
1254 : "the local grid (GAPW)", &
1255 9562 : usage="LEBEDEV_GRID 40", default_i_val=50)
1256 9562 : CALL section_add_keyword(section, keyword)
1257 9562 : CALL keyword_release(keyword)
1258 :
1259 : CALL keyword_create(keyword, __LOCATION__, name="RADIAL_GRID", &
1260 : description="The number of points for the radial part of "// &
1261 : "the local grid (GAPW)", &
1262 9562 : usage="RADIAL_GRID 70", default_i_val=50)
1263 9562 : CALL section_add_keyword(section, keyword)
1264 9562 : CALL keyword_release(keyword)
1265 :
1266 : CALL keyword_create(keyword, __LOCATION__, name="MM_RADIUS", &
1267 : description="Defines the radius of the electrostatic multipole "// &
1268 : "of the atom in Fist. This radius applies to the charge, the "// &
1269 : "dipole and the quadrupole. When zero, the atom is treated as "// &
1270 : "a point multipole, otherwise it is treated as a Gaussian "// &
1271 : "charge distribution with the given radius: "// &
1272 : "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1273 : "a normalization constant. In the core-shell model, only the "// &
1274 : "shell is treated as a Gaussian and the core is always a point "// &
1275 : "charge.", &
1276 : usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
1277 9562 : unit_str="angstrom", n_var=1)
1278 9562 : CALL section_add_keyword(section, keyword)
1279 9562 : CALL keyword_release(keyword)
1280 :
1281 : CALL keyword_create(keyword, __LOCATION__, name="DFTB3_PARAM", &
1282 : description="The third order parameter (derivative of hardness) used in "// &
1283 : "diagonal DFTB3 correction.", &
1284 9562 : usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1285 9562 : CALL section_add_keyword(section, keyword)
1286 9562 : CALL keyword_release(keyword)
1287 :
1288 : CALL keyword_create(keyword, __LOCATION__, name="LMAX_DFTB", &
1289 : description="The maximum l-quantum number of the DFTB basis for this kind.", &
1290 9562 : usage="LMAX_DFTB 1", default_i_val=-1)
1291 9562 : CALL section_add_keyword(section, keyword)
1292 9562 : CALL keyword_release(keyword)
1293 :
1294 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
1295 : description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1296 9562 : usage="MAO 4", default_i_val=-1)
1297 9562 : CALL section_add_keyword(section, keyword)
1298 9562 : CALL keyword_release(keyword)
1299 :
1300 : ! Logicals
1301 : CALL keyword_create(keyword, __LOCATION__, name="SE_P_ORBITALS_ON_H", &
1302 : description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1303 : " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1304 : " It is ignored in all other cases. ", &
1305 9562 : usage="SE_P_ORBITALS_ON_H", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1306 9562 : CALL section_add_keyword(section, keyword)
1307 9562 : CALL keyword_release(keyword)
1308 :
1309 : CALL keyword_create(keyword, __LOCATION__, name="GPW_TYPE", &
1310 : description="Force one type to be treated by the GPW scheme,"// &
1311 : " whatever are its primitives, even if the GAPW method is used", &
1312 9562 : usage="GPW_TYPE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1313 9562 : CALL section_add_keyword(section, keyword)
1314 9562 : CALL keyword_release(keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, &
1317 : name="GHOST", &
1318 : description="This keyword makes all atoms of this kind "// &
1319 : "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1320 : "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1321 : "or to have a non-interacting particle with BASIS_SET NONE", &
1322 : usage="GHOST", &
1323 : default_l_val=.FALSE., &
1324 9562 : lone_keyword_l_val=.TRUE.)
1325 9562 : CALL section_add_keyword(section, keyword)
1326 9562 : CALL keyword_release(keyword)
1327 :
1328 : CALL keyword_create(keyword, __LOCATION__, &
1329 : name="MONOVALENT", &
1330 : description="This keyword makes all atoms of this kind monovalent, i.e. with "// &
1331 : "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1332 : "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1333 : usage="MONOVALENT", &
1334 : default_l_val=.FALSE., &
1335 9562 : lone_keyword_l_val=.TRUE.)
1336 9562 : CALL section_add_keyword(section, keyword)
1337 9562 : CALL keyword_release(keyword)
1338 :
1339 : CALL keyword_create(keyword, __LOCATION__, &
1340 : name="FLOATING_BASIS_CENTER", &
1341 : description="This keyword makes all atoms of this kind "// &
1342 : "floating functions, i.e. without pseudo or nuclear charge"// &
1343 : " which are subject to a geometry optimization in the outer SCF.", &
1344 : usage="FLOATING_BASIS_CENTER", &
1345 : default_l_val=.FALSE., &
1346 9562 : lone_keyword_l_val=.TRUE.)
1347 9562 : CALL section_add_keyword(section, keyword)
1348 9562 : CALL keyword_release(keyword)
1349 :
1350 : CALL keyword_create(keyword, __LOCATION__, &
1351 : name="NO_OPTIMIZE", &
1352 : description="Skip optimization of this type (used in specific basis set or"// &
1353 : " potential optimization schemes)", &
1354 : usage="NO_OPTIMIZE", &
1355 : default_l_val=.FALSE., &
1356 9562 : lone_keyword_l_val=.TRUE.)
1357 9562 : CALL section_add_keyword(section, keyword)
1358 9562 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, name="PAO_BASIS_SIZE", &
1361 : description="The block size used for the polarized atomic orbital basis. "// &
1362 : "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1363 : "below one will disables the PAO method for the given atomic kind. "// &
1364 9562 : "By default PAO is disbabled.", default_i_val=0)
1365 9562 : CALL section_add_keyword(section, keyword)
1366 9562 : CALL keyword_release(keyword)
1367 :
1368 : CALL keyword_create(keyword, __LOCATION__, name="PAO_MODEL_FILE", type_of_var=lchar_t, &
1369 9562 : description="The filename of the PyTorch model for predicting PAO basis sets.")
1370 9562 : CALL section_add_keyword(section, keyword)
1371 9562 : CALL keyword_release(keyword)
1372 :
1373 9562 : NULLIFY (subsection)
1374 9562 : CALL create_pao_potential_section(subsection)
1375 9562 : CALL section_add_subsection(section, subsection)
1376 9562 : CALL section_release(subsection)
1377 :
1378 9562 : CALL create_pao_descriptor_section(subsection)
1379 9562 : CALL section_add_subsection(section, subsection)
1380 9562 : CALL section_release(subsection)
1381 :
1382 9562 : CALL create_basis_section(subsection)
1383 9562 : CALL section_add_subsection(section, subsection)
1384 9562 : CALL section_release(subsection)
1385 :
1386 9562 : CALL create_potential_section(subsection)
1387 9562 : CALL section_add_subsection(section, subsection)
1388 9562 : CALL section_release(subsection)
1389 :
1390 9562 : CALL create_kgpot_section(subsection)
1391 9562 : CALL section_add_subsection(section, subsection)
1392 9562 : CALL section_release(subsection)
1393 :
1394 9562 : CALL create_dft_plus_u_section(subsection)
1395 9562 : CALL section_add_subsection(section, subsection)
1396 9562 : CALL section_release(subsection)
1397 :
1398 9562 : CALL create_bs_section(subsection)
1399 9562 : CALL section_add_subsection(section, subsection)
1400 9562 : CALL section_release(subsection)
1401 :
1402 9562 : END SUBROUTINE create_kind_section
1403 :
1404 : ! **************************************************************************************************
1405 : !> \brief Creates the PAO_POTENTIAL section
1406 : !> \param section the section to create
1407 : !> \author Ole Schuett
1408 : ! **************************************************************************************************
1409 9562 : SUBROUTINE create_pao_potential_section(section)
1410 : TYPE(section_type), POINTER :: section
1411 :
1412 : TYPE(keyword_type), POINTER :: keyword
1413 :
1414 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1415 9562 : NULLIFY (keyword)
1416 :
1417 : CALL section_create(section, __LOCATION__, name="PAO_POTENTIAL", repeats=.TRUE., &
1418 9562 : description="Settings of the PAO potentials, which are atomic kind specific.")
1419 :
1420 : CALL keyword_create(keyword, __LOCATION__, name="MAXL", &
1421 : description="Maximum angular moment of the potential "// &
1422 9562 : "(must be an even number).", default_i_val=0)
1423 9562 : CALL section_add_keyword(section, keyword)
1424 9562 : CALL keyword_release(keyword)
1425 :
1426 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1427 : description="Exponent of the Gaussian potential term.", &
1428 9562 : default_r_val=1.0_dp)
1429 9562 : CALL section_add_keyword(section, keyword)
1430 9562 : CALL keyword_release(keyword)
1431 :
1432 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1433 : description="Weight of Gaussian potential term.", &
1434 9562 : default_r_val=1.0_dp)
1435 9562 : CALL section_add_keyword(section, keyword)
1436 9562 : CALL keyword_release(keyword)
1437 :
1438 : CALL keyword_create(keyword, __LOCATION__, name="MAX_PROJECTOR", &
1439 : description="Maximum angular moment of the potential's projectors. "// &
1440 9562 : "Used only by the GTH parametrization", default_i_val=2)
1441 9562 : CALL section_add_keyword(section, keyword)
1442 9562 : CALL keyword_release(keyword)
1443 :
1444 9562 : END SUBROUTINE create_pao_potential_section
1445 :
1446 : ! **************************************************************************************************
1447 : !> \brief Creates the PAO_DESCRIPTOR section
1448 : !> \param section the section to create
1449 : !> \author Ole Schuett
1450 : ! **************************************************************************************************
1451 9562 : SUBROUTINE create_pao_descriptor_section(section)
1452 : TYPE(section_type), POINTER :: section
1453 :
1454 : TYPE(keyword_type), POINTER :: keyword
1455 :
1456 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1457 9562 : NULLIFY (keyword)
1458 :
1459 : CALL section_create(section, __LOCATION__, name="PAO_DESCRIPTOR", repeats=.TRUE., &
1460 9562 : description="Settings of the PAO descriptor, which are atomic kind specific.")
1461 :
1462 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1463 : description="Exponent of the Gaussian potential term.", &
1464 9562 : default_r_val=1.0_dp)
1465 9562 : CALL section_add_keyword(section, keyword)
1466 9562 : CALL keyword_release(keyword)
1467 :
1468 : CALL keyword_create(keyword, __LOCATION__, name="SCREENING", &
1469 : description="Exponent of the Gaussian screening.", &
1470 9562 : default_r_val=0.2_dp)
1471 9562 : CALL section_add_keyword(section, keyword)
1472 9562 : CALL keyword_release(keyword)
1473 :
1474 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1475 : description="Weight of Gaussian potential term.", &
1476 9562 : default_r_val=1.0_dp)
1477 9562 : CALL section_add_keyword(section, keyword)
1478 9562 : CALL keyword_release(keyword)
1479 :
1480 9562 : END SUBROUTINE create_pao_descriptor_section
1481 :
1482 : ! **************************************************************************************************
1483 : !> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1484 : !> different from default in initialization of the density matrix
1485 : !> it works only with GUESS ATOMIC
1486 : !> \param section ...
1487 : !> \date 05.08.2009
1488 : !> \author MI
1489 : !> \version 1.0
1490 : ! **************************************************************************************************
1491 9562 : SUBROUTINE create_bs_section(section)
1492 :
1493 : TYPE(section_type), POINTER :: section
1494 :
1495 : TYPE(keyword_type), POINTER :: keyword
1496 : TYPE(section_type), POINTER :: subsection
1497 :
1498 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1499 :
1500 : CALL section_create(section, __LOCATION__, &
1501 : name="BS", &
1502 : description="Define the required atomic orbital occupation "// &
1503 : "assigned in initialization of the density matrix, by adding or "// &
1504 : "subtracting electrons from specific angular momentum channels. "// &
1505 : "It works only with GUESS ATOMIC.", &
1506 : n_keywords=0, &
1507 : n_subsections=2, &
1508 9562 : repeats=.FALSE.)
1509 :
1510 9562 : NULLIFY (keyword, subsection)
1511 :
1512 : CALL keyword_create(keyword, __LOCATION__, &
1513 : name="_SECTION_PARAMETERS_", &
1514 : description="controls the activation of the BS section", &
1515 : usage="&BS ON", &
1516 : default_l_val=.FALSE., &
1517 9562 : lone_keyword_l_val=.TRUE.)
1518 9562 : CALL section_add_keyword(section, keyword)
1519 9562 : CALL keyword_release(keyword)
1520 :
1521 : CALL section_create(subsection, __LOCATION__, name="ALPHA", description="alpha spin", &
1522 : n_keywords=3, &
1523 : n_subsections=0, &
1524 9562 : repeats=.FALSE.)
1525 :
1526 : CALL keyword_create(keyword, __LOCATION__, &
1527 : name="NEL", &
1528 : description="Orbital ccupation change per angular momentum quantum number. "// &
1529 : "In unrestricted calculations applied to spin alpha.", &
1530 : repeats=.FALSE., &
1531 : n_var=-1, &
1532 : default_i_val=-1, &
1533 9562 : usage="NEL 2")
1534 9562 : CALL section_add_keyword(subsection, keyword)
1535 9562 : CALL keyword_release(keyword)
1536 :
1537 : CALL keyword_create(keyword, __LOCATION__, &
1538 : name="L", &
1539 : variants=["L"], &
1540 : description="Angular momentum quantum number of the "// &
1541 : "orbitals whose occupation is changed", &
1542 : repeats=.FALSE., &
1543 : n_var=-1, &
1544 : default_i_val=-1, &
1545 19124 : usage="L 2")
1546 9562 : CALL section_add_keyword(subsection, keyword)
1547 9562 : CALL keyword_release(keyword)
1548 :
1549 : CALL keyword_create(keyword, __LOCATION__, &
1550 : name="N", &
1551 : variants=["N"], &
1552 : description="Principal quantum number of the "// &
1553 : "orbitals whose occupation is changed. "// &
1554 : "Default is the first not occupied", &
1555 : repeats=.FALSE., &
1556 : n_var=-1, &
1557 : default_i_val=0, &
1558 19124 : usage="N 2")
1559 9562 : CALL section_add_keyword(subsection, keyword)
1560 9562 : CALL keyword_release(keyword)
1561 9562 : CALL section_add_subsection(section, subsection)
1562 9562 : CALL section_release(subsection)
1563 :
1564 : CALL section_create(subsection, __LOCATION__, name="BETA", description="beta spin", &
1565 : n_keywords=3, &
1566 : n_subsections=0, &
1567 9562 : repeats=.FALSE.)
1568 :
1569 : CALL keyword_create(keyword, __LOCATION__, &
1570 : name="NEL", &
1571 : description="Orbital ccupation change per angular momentum quantum number. "// &
1572 : "Applied to spin beta and active only in unrestricted calculations.", &
1573 : repeats=.FALSE., &
1574 : n_var=-1, &
1575 : default_i_val=-1, &
1576 9562 : usage="NEL 2")
1577 9562 : CALL section_add_keyword(subsection, keyword)
1578 9562 : CALL keyword_release(keyword)
1579 :
1580 : CALL keyword_create(keyword, __LOCATION__, &
1581 : name="L", &
1582 : description="Angular momentum quantum number of the "// &
1583 : "orbitals of beta spin whose occupation is changed. "// &
1584 : "Active only for unrestricted calculations", &
1585 : repeats=.FALSE., &
1586 : n_var=-1, &
1587 : default_i_val=-1, &
1588 9562 : usage="L 2")
1589 9562 : CALL section_add_keyword(subsection, keyword)
1590 9562 : CALL keyword_release(keyword)
1591 :
1592 : CALL keyword_create(keyword, __LOCATION__, &
1593 : name="N", &
1594 : description="Principal quantum number of the "// &
1595 : "orbitals of beta spin whose occupation is changed. "// &
1596 : "Default is the first not occupied. "// &
1597 : "Active only for unrestricted calculations", &
1598 : repeats=.FALSE., &
1599 : n_var=-1, &
1600 : default_i_val=0, &
1601 9562 : usage="N 2")
1602 9562 : CALL section_add_keyword(subsection, keyword)
1603 9562 : CALL keyword_release(keyword)
1604 :
1605 9562 : CALL section_add_subsection(section, subsection)
1606 9562 : CALL section_release(subsection)
1607 :
1608 9562 : END SUBROUTINE create_bs_section
1609 :
1610 : ! **************************************************************************************************
1611 : !> \brief Create the topology section for FIST.. and the base is running running...
1612 : !> Contains all information regarding topology to be read in input file..
1613 : !> \param section the section to create
1614 : !> \author teo
1615 : ! **************************************************************************************************
1616 9562 : SUBROUTINE create_topology_section(section)
1617 : TYPE(section_type), POINTER :: section
1618 :
1619 : TYPE(keyword_type), POINTER :: keyword
1620 : TYPE(section_type), POINTER :: print_key, subsection
1621 :
1622 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1623 : CALL section_create(section, __LOCATION__, name="TOPOLOGY", &
1624 : description="Section specifying information regarding how to handle the topology"// &
1625 : " for classical runs.", &
1626 9562 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1627 :
1628 9562 : NULLIFY (keyword, print_key)
1629 : ! Logical
1630 : CALL keyword_create(keyword, __LOCATION__, name="USE_ELEMENT_AS_KIND", &
1631 : description="Kinds are generated according to the element name."// &
1632 : " Default=True for SE and TB methods.", &
1633 : usage="USE_ELEMENT_AS_KIND logical", &
1634 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1635 9562 : CALL section_add_keyword(section, keyword)
1636 9562 : CALL keyword_release(keyword)
1637 :
1638 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1639 : variants=["CHARGE_O"], &
1640 : description="Read MM charges from the OCCUP field of PDB file.", &
1641 : usage="CHARGE_OCCUP logical", &
1642 19124 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1643 9562 : CALL section_add_keyword(section, keyword)
1644 9562 : CALL keyword_release(keyword)
1645 :
1646 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1647 : variants=["CHARGE_B"], &
1648 : description="Read MM charges from the BETA field of PDB file.", &
1649 : usage="CHARGE_BETA logical", &
1650 19124 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1651 9562 : CALL section_add_keyword(section, keyword)
1652 9562 : CALL keyword_release(keyword)
1653 :
1654 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1655 : description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1656 : " No limitations of number of digits.", &
1657 : usage="CHARGE_EXTENDED logical", &
1658 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1659 9562 : CALL section_add_keyword(section, keyword)
1660 9562 : CALL keyword_release(keyword)
1661 :
1662 : CALL keyword_create(keyword, __LOCATION__, name="PARA_RES", &
1663 : description="For a protein, each residue is now considered a molecule", &
1664 : usage="PARA_RES logical", &
1665 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1666 9562 : CALL section_add_keyword(section, keyword)
1667 9562 : CALL keyword_release(keyword)
1668 :
1669 : CALL keyword_create(keyword, __LOCATION__, name="MOL_CHECK", &
1670 : description="Check molecules have the same number of atom and names.", &
1671 : usage="MOL_CHECK logical", &
1672 9562 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1673 9562 : CALL section_add_keyword(section, keyword)
1674 9562 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="USE_G96_VELOCITY", &
1677 : description="Use the velocities in the G96 coordinate files as the starting velocity", &
1678 : usage="USE_G96_VELOCITY logical", &
1679 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1680 9562 : CALL section_add_keyword(section, keyword)
1681 9562 : CALL keyword_release(keyword)
1682 :
1683 : ! Character
1684 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
1685 : variants=s2a("COORD_FILE"), &
1686 : description="Specifies the filename that contains coordinates. "// &
1687 : "In case the CELL section is not set explicitly but this file "// &
1688 : "contains cell information, including CIF, PDB and (Extended) XYZ "// &
1689 : "formats, this file is also parsed for setting up the simulation cell.", &
1690 9562 : usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1691 9562 : CALL section_add_keyword(section, keyword)
1692 9562 : CALL keyword_release(keyword)
1693 :
1694 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_FORMAT", &
1695 : variants=s2a("COORDINATE"), &
1696 : description="Set up the way in which coordinates will be read.", &
1697 : usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1698 : enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1699 : enum_i_vals=[do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1700 : do_coord_cif, do_coord_xtl, do_coord_cp2k], &
1701 : enum_desc=s2a( &
1702 : "Coordinates read in the &COORD section of the input file", &
1703 : "Coordinates provided through a PDB file format", &
1704 : "Coordinates provided through an XYZ file format", &
1705 : "Coordinates provided through a GROMOS96 file format", &
1706 : "Coordinates provided through an AMBER file format", &
1707 : "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1708 : "Coordinates provided through a XTL (MSI native) file format", &
1709 : "Read the coordinates in CP2K &COORD section format from an external file. "// &
1710 : "NOTE: This file will be overwritten with the latest coordinates."), &
1711 9562 : default_i_val=do_coord_off)
1712 9562 : CALL section_add_keyword(section, keyword)
1713 9562 : CALL keyword_release(keyword)
1714 :
1715 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_ATOMS", &
1716 : variants=s2a("NATOMS", "NATOM"), &
1717 : description="Optionally define the number of atoms read from an external file "// &
1718 : "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1719 : repeats=.FALSE., &
1720 : n_var=1, &
1721 : type_of_var=integer_t, &
1722 : default_i_val=-1, &
1723 9562 : usage="NATOMS 768000")
1724 9562 : CALL section_add_keyword(section, keyword)
1725 9562 : CALL keyword_release(keyword)
1726 :
1727 9562 : CALL connectivity_framework(section, do_conn_generate)
1728 :
1729 : CALL keyword_create(keyword, __LOCATION__, name="DISABLE_EXCLUSION_LISTS", &
1730 : description="Do not build any exclusion lists.", &
1731 : usage="DISABLE_EXCLUSION_LISTS", &
1732 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1733 9562 : CALL section_add_keyword(section, keyword)
1734 9562 : CALL keyword_release(keyword)
1735 :
1736 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_VDW", &
1737 : description="Specifies which kind of Van der Waals interaction to skip.", &
1738 : usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1739 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1740 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1741 9562 : default_i_val=do_skip_13)
1742 9562 : CALL section_add_keyword(section, keyword)
1743 9562 : CALL keyword_release(keyword)
1744 :
1745 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_EI", &
1746 : description="Specifies which kind of Electrostatic interaction to skip.", &
1747 : usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1748 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1749 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1750 9562 : default_i_val=do_skip_13)
1751 9562 : CALL section_add_keyword(section, keyword)
1752 9562 : CALL keyword_release(keyword)
1753 :
1754 : CALL keyword_create(keyword, __LOCATION__, name="AUTOGEN_EXCLUDE_LISTS", &
1755 : description="When True, the exclude lists are solely based on"// &
1756 : " the bond data in the topology. The (minimal)"// &
1757 : " number of bonds between two atoms is used to"// &
1758 : " determine if the atom pair is added to an"// &
1759 : " exclusion list. When False, 1-2 exclusion is based"// &
1760 : " on bonds in the topology, 1-3 exclusion is based"// &
1761 : " on bonds and bends in the topology, 1-4 exclusion"// &
1762 : " is based on bonds, bends and dihedrals in the"// &
1763 : " topology. This implies that a missing dihedral in"// &
1764 : " the topology will cause the corresponding 1-4 pair"// &
1765 : " not to be in the exclusion list, in case 1-4"// &
1766 : " exclusion is requested for VDW or EI interactions.", &
1767 : usage="AUTOGEN_EXCLUDE_LISTS logical", &
1768 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1769 9562 : CALL section_add_keyword(section, keyword)
1770 9562 : CALL keyword_release(keyword)
1771 :
1772 : CALL keyword_create( &
1773 : keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
1774 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1775 : "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1776 : "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1777 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1778 9562 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
1779 9562 : CALL section_add_keyword(section, keyword)
1780 9562 : CALL keyword_release(keyword)
1781 :
1782 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PROGRESSION_FACTOR", &
1783 : description="This keyword is quite technical and should normally not be changed by the user. It "// &
1784 : "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1785 : "memory used once the topology is built.", &
1786 9562 : n_var=1, default_r_val=1.2_dp, repeats=.FALSE.)
1787 9562 : CALL section_add_keyword(section, keyword)
1788 9562 : CALL keyword_release(keyword)
1789 :
1790 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PDB", &
1791 : description="controls the dumping of the PDB at the starting geometry", &
1792 9562 : print_level=debug_print_level, filename="dump")
1793 9562 : CALL section_add_subsection(section, print_key)
1794 :
1795 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1796 : variants=["CHARGE_O"], &
1797 : description="Write the MM charges to the OCCUP field of the PDB file", &
1798 : usage="CHARGE_OCCUP logical", &
1799 19124 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1800 9562 : CALL section_add_keyword(print_key, keyword)
1801 9562 : CALL keyword_release(keyword)
1802 :
1803 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1804 : variants=["CHARGE_B"], &
1805 : description="Write the MM charges to the BETA field of the PDB file", &
1806 : usage="CHARGE_BETA logical", &
1807 19124 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1808 9562 : CALL section_add_keyword(print_key, keyword)
1809 9562 : CALL keyword_release(keyword)
1810 :
1811 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1812 : description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1813 : usage="CHARGE_EXTENDED logical", &
1814 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1815 9562 : CALL section_add_keyword(print_key, keyword)
1816 9562 : CALL keyword_release(keyword)
1817 :
1818 9562 : CALL section_release(print_key)
1819 :
1820 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PSF", &
1821 : description="controls the dumping of the PSF connectivity", &
1822 9562 : print_level=debug_print_level, filename="dump")
1823 9562 : CALL section_add_subsection(section, print_key)
1824 9562 : CALL section_release(print_key)
1825 :
1826 9562 : NULLIFY (subsection)
1827 9562 : CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1828 9562 : CALL section_add_subsection(section, subsection)
1829 9562 : CALL section_release(subsection)
1830 :
1831 9562 : CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1832 9562 : CALL section_add_subsection(section, subsection)
1833 9562 : CALL section_release(subsection)
1834 :
1835 9562 : CALL create_center_section(subsection)
1836 9562 : CALL section_add_subsection(section, subsection)
1837 9562 : CALL section_release(subsection)
1838 :
1839 9562 : CALL create_generate_section(subsection)
1840 9562 : CALL section_add_subsection(section, subsection)
1841 9562 : CALL section_release(subsection)
1842 :
1843 9562 : CALL create_molset_section(subsection)
1844 9562 : CALL section_add_subsection(section, subsection)
1845 9562 : CALL section_release(subsection)
1846 :
1847 9562 : END SUBROUTINE create_topology_section
1848 :
1849 : ! **************************************************************************************************
1850 : !> \brief Setup a list of fine exclusion elements
1851 : !> \param section the section to create
1852 : !> \param header ...
1853 : !> \author Teodoro Laino [tlaino] - 12.2009
1854 : ! **************************************************************************************************
1855 19124 : SUBROUTINE create_exclude_list_section(section, header)
1856 : TYPE(section_type), POINTER :: section
1857 : CHARACTER(LEN=*), INTENT(IN) :: header
1858 :
1859 : TYPE(keyword_type), POINTER :: keyword
1860 :
1861 19124 : CPASSERT(.NOT. ASSOCIATED(section))
1862 19124 : NULLIFY (keyword)
1863 : CALL section_create(section, __LOCATION__, TRIM(header), &
1864 : description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1865 : "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1866 : "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1867 : "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1868 : "interactions. ", &
1869 19124 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1870 :
1871 : CALL keyword_create(keyword, __LOCATION__, name="BOND", &
1872 : description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1873 : usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1874 19124 : n_var=2)
1875 19124 : CALL section_add_keyword(section, keyword)
1876 19124 : CALL keyword_release(keyword)
1877 19124 : END SUBROUTINE create_exclude_list_section
1878 :
1879 : ! **************************************************************************************************
1880 : !> \brief Specify keywords used to center molecule in the box
1881 : !> \param section the section to create
1882 : !> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1883 : ! **************************************************************************************************
1884 9562 : SUBROUTINE create_center_section(section)
1885 : TYPE(section_type), POINTER :: section
1886 :
1887 : TYPE(keyword_type), POINTER :: keyword
1888 :
1889 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1890 9562 : NULLIFY (keyword)
1891 : CALL section_create(section, __LOCATION__, "CENTER_COORDINATES", &
1892 : description="Allows centering the coordinates of the system in the box. "// &
1893 : "The centering point can be defined by the user.", &
1894 9562 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1895 :
1896 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1897 : description="Controls the activation of the centering method", &
1898 : usage="&CENTER_COORDINATES T", &
1899 : default_l_val=.FALSE., &
1900 9562 : lone_keyword_l_val=.TRUE.)
1901 9562 : CALL section_add_keyword(section, keyword)
1902 9562 : CALL keyword_release(keyword)
1903 :
1904 : CALL keyword_create(keyword, __LOCATION__, name="CENTER_POINT", &
1905 : description="Specify the point used for centering the coordinates. Default is to "// &
1906 : "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1907 9562 : repeats=.FALSE.)
1908 9562 : CALL section_add_keyword(section, keyword)
1909 9562 : CALL keyword_release(keyword)
1910 9562 : END SUBROUTINE create_center_section
1911 :
1912 : ! **************************************************************************************************
1913 : !> \brief Specify keywords used to setup several molecules with few connectivity files
1914 : !> \param section the section to create
1915 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1916 : ! **************************************************************************************************
1917 9562 : SUBROUTINE create_molset_section(section)
1918 : TYPE(section_type), POINTER :: section
1919 :
1920 : TYPE(keyword_type), POINTER :: keyword
1921 : TYPE(section_type), POINTER :: subsection, subsubsection
1922 :
1923 9562 : CPASSERT(.NOT. ASSOCIATED(section))
1924 9562 : NULLIFY (keyword, subsection, subsubsection)
1925 : CALL section_create(section, __LOCATION__, name="MOL_SET", &
1926 : description="Specify the connectivity of a full system specifying the connectivity"// &
1927 : " of the fragments of the system.", &
1928 9562 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1929 :
1930 : ! MOLECULES
1931 : CALL section_create(subsection, __LOCATION__, name="MOLECULE", &
1932 : description="Specify information about the connectivity of single molecules", &
1933 9562 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1934 :
1935 : CALL keyword_create(keyword, __LOCATION__, name="NMOL", &
1936 : description="number of molecules ", &
1937 9562 : usage="NMOL {integer}", default_i_val=1)
1938 9562 : CALL section_add_keyword(subsection, keyword)
1939 9562 : CALL keyword_release(keyword)
1940 :
1941 9562 : CALL connectivity_framework(subsection, do_conn_psf)
1942 9562 : CALL section_add_subsection(section, subsection)
1943 9562 : CALL section_release(subsection)
1944 :
1945 : ! MERGE MOLECULES
1946 : CALL section_create(subsection, __LOCATION__, name="MERGE_MOLECULES", &
1947 : description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
1948 : " between the two or more molecules defined with independent connectivity.", &
1949 9562 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1950 :
1951 : CALL section_create(subsubsection, __LOCATION__, name="bonds", &
1952 9562 : description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.FALSE.)
1953 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1954 : description="Two integer indexes per line defining the new bond."// &
1955 : " Indexes must be relative to the full system and not to the single molecules", &
1956 : repeats=.TRUE., &
1957 9562 : usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
1958 9562 : CALL section_add_keyword(subsubsection, keyword)
1959 9562 : CALL keyword_release(keyword)
1960 9562 : CALL section_add_subsection(subsection, subsubsection)
1961 9562 : CALL section_release(subsubsection)
1962 :
1963 : CALL section_create(subsubsection, __LOCATION__, name="angles", &
1964 : description="Defines new angles", n_keywords=2, n_subsections=0, &
1965 9562 : repeats=.FALSE.)
1966 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1967 : description="Three integer indexes per line defining the new angle"// &
1968 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1969 9562 : usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
1970 9562 : CALL section_add_keyword(subsubsection, keyword)
1971 9562 : CALL keyword_release(keyword)
1972 9562 : CALL section_add_subsection(subsection, subsubsection)
1973 9562 : CALL section_release(subsubsection)
1974 :
1975 : CALL section_create(subsubsection, __LOCATION__, name="torsions", &
1976 : description="Defines new torsions", n_keywords=2, n_subsections=0, &
1977 9562 : repeats=.FALSE.)
1978 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1979 : description="Four integer indexes per line defining the new torsion"// &
1980 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1981 9562 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1982 9562 : CALL section_add_keyword(subsubsection, keyword)
1983 9562 : CALL keyword_release(keyword)
1984 9562 : CALL section_add_subsection(subsection, subsubsection)
1985 9562 : CALL section_release(subsubsection)
1986 :
1987 : CALL section_create(subsubsection, __LOCATION__, name="impropers", &
1988 : description="Defines new impropers", n_keywords=2, n_subsections=0, &
1989 9562 : repeats=.FALSE.)
1990 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1991 : description="Four integer indexes per line defining the new improper"// &
1992 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1993 9562 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1994 9562 : CALL section_add_keyword(subsubsection, keyword)
1995 9562 : CALL keyword_release(keyword)
1996 9562 : CALL section_add_subsection(subsection, subsubsection)
1997 9562 : CALL section_release(subsubsection)
1998 :
1999 9562 : CALL section_add_subsection(section, subsection)
2000 9562 : CALL section_release(subsection)
2001 :
2002 9562 : END SUBROUTINE create_molset_section
2003 :
2004 : ! **************************************************************************************************
2005 : !> \brief Specify keywords used to generate connectivity
2006 : !> \param section the section to create
2007 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
2008 : ! **************************************************************************************************
2009 9562 : SUBROUTINE create_generate_section(section)
2010 : TYPE(section_type), POINTER :: section
2011 :
2012 : TYPE(keyword_type), POINTER :: keyword
2013 : TYPE(section_type), POINTER :: subsection
2014 :
2015 9562 : CPASSERT(.NOT. ASSOCIATED(section))
2016 9562 : NULLIFY (keyword, subsection)
2017 : CALL section_create(section, __LOCATION__, name="GENERATE", &
2018 : description="Setup of keywords controlling the generation of the connectivity", &
2019 9562 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
2020 :
2021 : CALL keyword_create(keyword, __LOCATION__, name="REORDER", &
2022 : description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
2023 : usage="REORDER <LOGICAL>", &
2024 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2025 9562 : CALL section_add_keyword(section, keyword)
2026 9562 : CALL keyword_release(keyword)
2027 :
2028 : CALL keyword_create(keyword, __LOCATION__, name="CREATE_MOLECULES", &
2029 : description="Create molecules names and definition. Can be used to override the"// &
2030 : " molecules specifications of a possible input connectivity or to create molecules"// &
2031 : " specifications for file types as XYZ, missing of molecules definitions.", &
2032 : usage="CREATE_MOLECULES <LOGICAL>", &
2033 9562 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2034 9562 : CALL section_add_keyword(section, keyword)
2035 9562 : CALL keyword_release(keyword)
2036 :
2037 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM", &
2038 : description="Used in conjunction with BONDPARM_FACTOR to "// &
2039 : "help determine wheather there is bonding "// &
2040 : "between two atoms based on a distance criteria. "// &
2041 : "Can use covalent radii information or VDW radii information", &
2042 : usage="BONDPARM (COVALENT||VDW)", &
2043 : enum_c_vals=s2a("COVALENT", "VDW"), &
2044 : enum_i_vals=[do_bondparm_covalent, do_bondparm_vdw], &
2045 9562 : default_i_val=do_bondparm_covalent)
2046 9562 : CALL section_add_keyword(section, keyword)
2047 9562 : CALL keyword_release(keyword)
2048 :
2049 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM_FACTOR", &
2050 : description="Used in conjunction with BONDPARM to help "// &
2051 : "determine wheather there is bonding between "// &
2052 : "two atoms based on a distance criteria.", &
2053 9562 : usage="bondparm_factor {real}", default_r_val=1.1_dp)
2054 9562 : CALL section_add_keyword(section, keyword)
2055 9562 : CALL keyword_release(keyword)
2056 :
2057 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MAX", &
2058 : description="Maximum distance to generate neighbor lists to build connectivity", &
2059 : usage="BONDLENGTH_MAX <real>", &
2060 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2061 9562 : unit_str="angstrom")
2062 9562 : CALL section_add_keyword(section, keyword)
2063 9562 : CALL keyword_release(keyword)
2064 :
2065 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MIN", &
2066 : description="Minimum distance to generate neighbor lists to build connectivity", &
2067 : usage="BONDLENGTH_MIN <real>", &
2068 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2069 9562 : unit_str="angstrom")
2070 9562 : CALL section_add_keyword(section, keyword)
2071 9562 : CALL keyword_release(keyword)
2072 :
2073 : ! BONDS
2074 : CALL section_create(subsection, __LOCATION__, name="BOND", &
2075 : description="Section used to add/remove bonds in the connectivity."// &
2076 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2077 9562 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2078 :
2079 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2080 : description="controls the activation of the bond", &
2081 : usage="&BOND (ADD|REMOVE)", &
2082 : enum_c_vals=s2a("ADD", "REMOVE"), &
2083 : enum_i_vals=[do_add, do_remove], &
2084 9562 : default_i_val=do_add)
2085 9562 : CALL section_add_keyword(subsection, keyword)
2086 9562 : CALL keyword_release(keyword)
2087 :
2088 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2089 : description="Specifies two atomic index united by a covalent bond", &
2090 : usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2091 9562 : repeats=.TRUE.)
2092 9562 : CALL section_add_keyword(subsection, keyword)
2093 9562 : CALL keyword_release(keyword)
2094 :
2095 9562 : CALL section_add_subsection(section, subsection)
2096 9562 : CALL section_release(subsection)
2097 :
2098 : ! ANGLES
2099 : CALL section_create(subsection, __LOCATION__, name="ANGLE", &
2100 : description="Section used to add/remove angles in the connectivity."// &
2101 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2102 9562 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2103 :
2104 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2105 : description="controls the activation of the bond", &
2106 : usage="&ANGLE (ADD|REMOVE)", &
2107 : enum_c_vals=s2a("ADD", "REMOVE"), &
2108 : enum_i_vals=[do_add, do_remove], &
2109 9562 : default_i_val=do_add)
2110 9562 : CALL section_add_keyword(subsection, keyword)
2111 9562 : CALL keyword_release(keyword)
2112 :
2113 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2114 : description="Specifies two atomic index united by a covalent bond", &
2115 : usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2116 9562 : repeats=.TRUE.)
2117 9562 : CALL section_add_keyword(subsection, keyword)
2118 9562 : CALL keyword_release(keyword)
2119 :
2120 9562 : CALL section_add_subsection(section, subsection)
2121 9562 : CALL section_release(subsection)
2122 :
2123 : ! TORSIONS
2124 : CALL section_create(subsection, __LOCATION__, name="TORSION", &
2125 : description="Section used to add/remove torsion in the connectivity."// &
2126 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2127 9562 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2128 :
2129 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2130 : description="controls the activation of the bond", &
2131 : usage="&TORSION (ADD|REMOVE)", &
2132 : enum_c_vals=s2a("ADD", "REMOVE"), &
2133 : enum_i_vals=[do_add, do_remove], &
2134 9562 : default_i_val=do_add)
2135 9562 : CALL section_add_keyword(subsection, keyword)
2136 9562 : CALL keyword_release(keyword)
2137 :
2138 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2139 : description="Specifies two atomic index united by a covalent bond", &
2140 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2141 9562 : repeats=.TRUE.)
2142 9562 : CALL section_add_keyword(subsection, keyword)
2143 9562 : CALL keyword_release(keyword)
2144 :
2145 9562 : CALL section_add_subsection(section, subsection)
2146 9562 : CALL section_release(subsection)
2147 :
2148 : ! IMPROPERS
2149 : CALL section_create(subsection, __LOCATION__, name="IMPROPER", &
2150 : description="Section used to add/remove improper in the connectivity."// &
2151 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2152 9562 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2153 :
2154 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2155 : description="controls the activation of the bond", &
2156 : usage="&IMPROPER (ADD|REMOVE)", &
2157 : enum_c_vals=s2a("ADD", "REMOVE"), &
2158 : enum_i_vals=[do_add, do_remove], &
2159 9562 : default_i_val=do_add)
2160 9562 : CALL section_add_keyword(subsection, keyword)
2161 9562 : CALL keyword_release(keyword)
2162 :
2163 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2164 : description="Specifies two atomic index united by a covalent bond", &
2165 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2166 9562 : repeats=.TRUE.)
2167 9562 : CALL section_add_keyword(subsection, keyword)
2168 9562 : CALL keyword_release(keyword)
2169 :
2170 9562 : CALL section_add_subsection(section, subsection)
2171 9562 : CALL section_release(subsection)
2172 :
2173 : ! ISOLATED ATOMS
2174 : CALL section_create(subsection, __LOCATION__, name="ISOLATED_ATOMS", &
2175 : description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2176 9562 : "ions in solution.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
2177 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2178 : description="Specifies a list of atomic indexes of the isolated ion", &
2179 : usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2180 9562 : repeats=.TRUE.)
2181 9562 : CALL section_add_keyword(subsection, keyword)
2182 9562 : CALL keyword_release(keyword)
2183 :
2184 9562 : CALL section_add_subsection(section, subsection)
2185 9562 : CALL section_release(subsection)
2186 :
2187 : ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2188 9562 : CALL create_neighbor_lists_section(subsection)
2189 9562 : CALL section_add_subsection(section, subsection)
2190 9562 : CALL section_release(subsection)
2191 :
2192 9562 : CALL create_gen_print_section(subsection)
2193 9562 : CALL section_add_subsection(section, subsection)
2194 9562 : CALL section_release(subsection)
2195 :
2196 9562 : END SUBROUTINE create_generate_section
2197 :
2198 : ! **************************************************************************************************
2199 : !> \brief Create the print gen section
2200 : !> \param section the section to create
2201 : !> \author teo
2202 : ! **************************************************************************************************
2203 9562 : SUBROUTINE create_gen_print_section(section)
2204 : TYPE(section_type), POINTER :: section
2205 :
2206 : TYPE(section_type), POINTER :: print_key
2207 :
2208 9562 : CPASSERT(.NOT. ASSOCIATED(section))
2209 : CALL section_create(section, __LOCATION__, name="print", &
2210 : description="Section of possible print options in GENERATE code.", &
2211 9562 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2212 :
2213 9562 : NULLIFY (print_key)
2214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
2215 : description="Activates the printing of the neighbor lists used"// &
2216 : " for generating the connectivity.", print_level=high_print_level, &
2217 9562 : filename="", unit_str="angstrom")
2218 9562 : CALL section_add_subsection(section, print_key)
2219 9562 : CALL section_release(print_key)
2220 :
2221 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
2222 : description="Activates the printing of the subcells used for the "// &
2223 : "generation of neighbor lists for connectivity.", &
2224 9562 : print_level=high_print_level, filename="__STD_OUT__")
2225 9562 : CALL section_add_subsection(section, print_key)
2226 9562 : CALL section_release(print_key)
2227 :
2228 9562 : END SUBROUTINE create_gen_print_section
2229 :
2230 : ! **************************************************************************************************
2231 : !> \brief Specify keywords used to define connectivity
2232 : !> \param section the section to create
2233 : !> \param default ...
2234 : !> \author teo
2235 : ! **************************************************************************************************
2236 19124 : SUBROUTINE connectivity_framework(section, default)
2237 : TYPE(section_type), POINTER :: section
2238 : INTEGER, INTENT(IN) :: default
2239 :
2240 : TYPE(keyword_type), POINTER :: keyword
2241 :
2242 19124 : CPASSERT(ASSOCIATED(section))
2243 19124 : NULLIFY (keyword)
2244 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_NAME", &
2245 : variants=["CONN_FILE"], &
2246 : description="Specifies the filename that contains the molecular connectivity.", &
2247 38248 : usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2248 19124 : CALL section_add_keyword(section, keyword)
2249 19124 : CALL keyword_release(keyword)
2250 :
2251 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_FORMAT", &
2252 : variants=["CONNECTIVITY"], &
2253 : description="Ways to determine and generate a molecules. "// &
2254 : "Default is to use GENERATE", &
2255 : usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2256 : enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2257 : enum_i_vals=[do_conn_psf, &
2258 : do_conn_psf_u, &
2259 : do_conn_mol_set, &
2260 : do_conn_generate, &
2261 : do_conn_off, &
2262 : do_conn_g87, &
2263 : do_conn_g96, &
2264 : do_conn_amb7, &
2265 : do_conn_user], &
2266 : enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2267 : " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2268 : "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2269 : "Use multiple PSF (for now...) files to generate the whole system.", &
2270 : "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2271 : "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2272 : "Use GROMOS G87 topology file.", &
2273 : "Use GROMOS G96 topology file.", &
2274 : "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2275 : "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2276 : "the COORD section. This option can be handy for the definition of molecules with QS "// &
2277 : "or to save memory in the case of very large systems (use PARA_RES off)."), &
2278 38248 : default_i_val=default)
2279 19124 : CALL section_add_keyword(section, keyword)
2280 19124 : CALL keyword_release(keyword)
2281 19124 : END SUBROUTINE connectivity_framework
2282 :
2283 : ! **************************************************************************************************
2284 : !> \brief Create CP2K input section for the DFT+U method parameters
2285 : !> \param section ...
2286 : !> \date 01.11.2007
2287 : !> \author Matthias Krack (MK)
2288 : !> \version 1.0
2289 : ! **************************************************************************************************
2290 9562 : SUBROUTINE create_dft_plus_u_section(section)
2291 :
2292 : TYPE(section_type), POINTER :: section
2293 :
2294 : TYPE(keyword_type), POINTER :: keyword
2295 : TYPE(section_type), POINTER :: subsection
2296 :
2297 9562 : CPASSERT(.NOT. ASSOCIATED(section))
2298 :
2299 : CALL section_create(section, __LOCATION__, &
2300 : name="DFT_PLUS_U", &
2301 : description="Define the parameters for a DFT+U run", &
2302 : n_keywords=3, &
2303 : n_subsections=1, &
2304 9562 : repeats=.FALSE.)
2305 9562 : NULLIFY (keyword)
2306 :
2307 : CALL keyword_create(keyword, __LOCATION__, &
2308 : name="_SECTION_PARAMETERS_", &
2309 : description="Controls the activation of the DFT+U section", &
2310 : usage="&DFT_PLUS_U ON", &
2311 : default_l_val=.FALSE., &
2312 9562 : lone_keyword_l_val=.TRUE.)
2313 9562 : CALL section_add_keyword(section, keyword)
2314 9562 : CALL keyword_release(keyword)
2315 :
2316 : CALL keyword_create(keyword, __LOCATION__, &
2317 : name="L", &
2318 : description="Angular momentum quantum number of the "// &
2319 : "orbitals to which the correction is applied", &
2320 : repeats=.FALSE., &
2321 : n_var=1, &
2322 : type_of_var=integer_t, &
2323 : default_i_val=-1, &
2324 9562 : usage="L 2")
2325 9562 : CALL section_add_keyword(section, keyword)
2326 9562 : CALL keyword_release(keyword)
2327 :
2328 : CALL keyword_create(keyword, __LOCATION__, &
2329 : name="U_MINUS_J", &
2330 : variants=["U_EFF"], &
2331 : description="Effective parameter U(eff) = U - J", &
2332 : repeats=.FALSE., &
2333 : n_var=1, &
2334 : type_of_var=real_t, &
2335 : default_r_val=0.0_dp, &
2336 : unit_str="au_e", &
2337 19124 : usage="U_MINUS_J [eV] 1.4")
2338 9562 : CALL section_add_keyword(section, keyword)
2339 9562 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, &
2342 : name="N", &
2343 : description="principal quantum number of the "// &
2344 : "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2345 : repeats=.FALSE., &
2346 : n_var=1, &
2347 : type_of_var=integer_t, &
2348 : default_i_val=-1, &
2349 9562 : usage="N 2")
2350 9562 : CALL section_add_keyword(section, keyword)
2351 9562 : CALL keyword_release(keyword)
2352 :
2353 : CALL keyword_create(keyword, __LOCATION__, &
2354 : name="U", &
2355 : description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2356 : repeats=.FALSE., &
2357 : n_var=1, &
2358 : type_of_var=real_t, &
2359 : default_r_val=0.0_dp, &
2360 : unit_str="au_e", &
2361 9562 : usage="U [eV] 1.4")
2362 9562 : CALL section_add_keyword(section, keyword)
2363 9562 : CALL keyword_release(keyword)
2364 :
2365 : CALL keyword_create(keyword, __LOCATION__, &
2366 : name="J", &
2367 : description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2368 : repeats=.FALSE., &
2369 : n_var=1, &
2370 : type_of_var=real_t, &
2371 : default_r_val=0.0_dp, &
2372 : unit_str="au_e", &
2373 9562 : usage="J [eV] 1.4")
2374 9562 : CALL section_add_keyword(section, keyword)
2375 9562 : CALL keyword_release(keyword)
2376 :
2377 : CALL keyword_create(keyword, __LOCATION__, &
2378 : name="alpha", &
2379 : description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2380 : repeats=.FALSE., &
2381 : n_var=1, &
2382 : type_of_var=real_t, &
2383 : default_r_val=0.0_dp, &
2384 : unit_str="au_e", &
2385 9562 : usage="alpha [eV] 1.4")
2386 9562 : CALL section_add_keyword(section, keyword)
2387 9562 : CALL keyword_release(keyword)
2388 :
2389 : CALL keyword_create(keyword, __LOCATION__, &
2390 : name="beta", &
2391 : description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2392 : repeats=.FALSE., &
2393 : n_var=1, &
2394 : type_of_var=real_t, &
2395 : default_r_val=0.0_dp, &
2396 : unit_str="au_e", &
2397 9562 : usage="beta [eV] 1.4")
2398 9562 : CALL section_add_keyword(section, keyword)
2399 9562 : CALL keyword_release(keyword)
2400 :
2401 : CALL keyword_create(keyword, __LOCATION__, &
2402 : name="J0", &
2403 : description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2404 : repeats=.FALSE., &
2405 : n_var=1, &
2406 : type_of_var=real_t, &
2407 : default_r_val=0.0_dp, &
2408 : unit_str="au_e", &
2409 9562 : usage="J0 [eV] 1.4")
2410 9562 : CALL section_add_keyword(section, keyword)
2411 9562 : CALL keyword_release(keyword)
2412 :
2413 : CALL keyword_create(keyword, __LOCATION__, &
2414 : name="occupation", &
2415 : description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2416 : repeats=.FALSE., &
2417 : n_var=1, &
2418 : type_of_var=real_t, &
2419 : default_r_val=0.0_dp, &
2420 9562 : usage="occupation 6")
2421 9562 : CALL section_add_keyword(section, keyword)
2422 9562 : CALL keyword_release(keyword)
2423 :
2424 : CALL keyword_create(keyword, __LOCATION__, &
2425 : name="U_RAMPING", &
2426 : description="Increase the effective U parameter stepwise using the specified "// &
2427 : "increment until the target value given by U_MINUS_J is reached.", &
2428 : repeats=.FALSE., &
2429 : n_var=1, &
2430 : type_of_var=real_t, &
2431 : default_r_val=0.0_dp, &
2432 : unit_str="au_e", &
2433 9562 : usage="U_RAMPING [eV] 0.1")
2434 9562 : CALL section_add_keyword(section, keyword)
2435 9562 : CALL keyword_release(keyword)
2436 :
2437 : CALL keyword_create(keyword, __LOCATION__, &
2438 : name="EPS_U_RAMPING", &
2439 : description="Threshold value (SCF convergence) for incrementing the effective "// &
2440 : "U value when U ramping is active.", &
2441 : repeats=.FALSE., &
2442 : n_var=1, &
2443 : type_of_var=real_t, &
2444 : default_r_val=1.0E-5_dp, &
2445 9562 : usage="EPS_U_RAMPING 1.0E-6")
2446 9562 : CALL section_add_keyword(section, keyword)
2447 9562 : CALL keyword_release(keyword)
2448 :
2449 : CALL keyword_create(keyword, __LOCATION__, &
2450 : name="INIT_U_RAMPING_EACH_SCF", &
2451 : description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2452 : "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2453 : repeats=.FALSE., &
2454 : default_l_val=.FALSE., &
2455 : lone_keyword_l_val=.TRUE., &
2456 9562 : usage="INIT_U_RAMPING_EACH_SCF on")
2457 9562 : CALL section_add_keyword(section, keyword)
2458 9562 : CALL keyword_release(keyword)
2459 :
2460 9562 : NULLIFY (subsection)
2461 :
2462 : CALL section_create(subsection, __LOCATION__, &
2463 : name="ENFORCE_OCCUPATION", &
2464 : description="Enforce and control a special (initial) orbital occupation. "// &
2465 : "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2466 : "It should only be used to prepare an initial configuration. An "// &
2467 : "inadequate parameter choice can easily inhibit SCF convergence.", &
2468 : n_keywords=5, &
2469 : n_subsections=0, &
2470 9562 : repeats=.FALSE.)
2471 :
2472 : CALL keyword_create(keyword, __LOCATION__, &
2473 : name="_SECTION_PARAMETERS_", &
2474 : description="Controls the activation of the ENFORCE_OCCUPATION section", &
2475 : usage="&ENFORCE_OCCUPATION ON", &
2476 : default_l_val=.FALSE., &
2477 9562 : lone_keyword_l_val=.TRUE.)
2478 9562 : CALL section_add_keyword(subsection, keyword)
2479 9562 : CALL keyword_release(keyword)
2480 :
2481 : CALL keyword_create(keyword, __LOCATION__, name="NELEC", &
2482 : variants=["N_ELECTRONS"], &
2483 : description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2484 : repeats=.FALSE., &
2485 : n_var=-1, &
2486 : type_of_var=real_t, &
2487 : default_r_val=0.0_dp, &
2488 19124 : usage="NELEC 5.0 4.0")
2489 9562 : CALL section_add_keyword(subsection, keyword)
2490 9562 : CALL keyword_release(keyword)
2491 :
2492 : CALL keyword_create(keyword, __LOCATION__, &
2493 : name="ORBITALS", &
2494 : variants=["M"], &
2495 : description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2496 : "the range -L to L defining the M values of the spherical orbitals is expected.", &
2497 : repeats=.FALSE., &
2498 : n_var=-1, &
2499 : type_of_var=integer_t, &
2500 : default_i_val=0, &
2501 19124 : usage="ORBITALS 0 +1 -1")
2502 9562 : CALL section_add_keyword(subsection, keyword)
2503 9562 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, &
2506 : name="EPS_SCF", &
2507 : description="The occupation constraint is enforced until this threshold value "// &
2508 : "for the SCF convergence criterion is reached", &
2509 : repeats=.FALSE., &
2510 : n_var=1, &
2511 : type_of_var=real_t, &
2512 : default_r_val=1.0E30_dp, &
2513 9562 : usage="EPS_SCF 0.001")
2514 9562 : CALL section_add_keyword(subsection, keyword)
2515 9562 : CALL keyword_release(keyword)
2516 :
2517 : CALL keyword_create(keyword, __LOCATION__, &
2518 : name="MAX_SCF", &
2519 : description="The occupation constraint is applied for this number of initial SCF iterations", &
2520 : repeats=.FALSE., &
2521 : n_var=1, &
2522 : type_of_var=integer_t, &
2523 : default_i_val=-1, &
2524 9562 : usage="MAX_SCF 5")
2525 9562 : CALL section_add_keyword(subsection, keyword)
2526 9562 : CALL keyword_release(keyword)
2527 :
2528 : CALL keyword_create(keyword, __LOCATION__, &
2529 : name="SMEAR", &
2530 : description="The occupation constraint is applied with smearing", &
2531 : repeats=.FALSE., &
2532 : default_l_val=.FALSE., &
2533 : lone_keyword_l_val=.TRUE., &
2534 9562 : usage="SMEAR ON")
2535 9562 : CALL section_add_keyword(subsection, keyword)
2536 9562 : CALL keyword_release(keyword)
2537 :
2538 9562 : CALL section_add_subsection(section, subsection)
2539 9562 : CALL section_release(subsection)
2540 :
2541 9562 : END SUBROUTINE create_dft_plus_u_section
2542 :
2543 : END MODULE input_cp2k_subsys
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