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input_cp2k_subsys.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief builds the subsystem section of the input
10!> \par History
11!> 10.2005 split input_cp2k [fawzi]
12!> \author teo & fawzi
13! **************************************************************************************************
14MODULE input_cp2k_subsys
15
16 USE bibliography, ONLY: goedecker1996, &
17 guidon2010, &
18 hartwigsen1998, &
19 krack2005, &
20 vandevondele2005a, &
21 vandevondele2007
22 USE cell_types, ONLY: &
23 cell_sym_cubic, cell_sym_hexagonal_gamma_120, cell_sym_hexagonal_gamma_60, &
24 cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, cell_sym_none, cell_sym_orthorhombic, &
25 cell_sym_rhombohedral, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, &
26 cell_sym_tetragonal_bc, cell_sym_triclinic, use_perd_none, use_perd_x, use_perd_xy, &
27 use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z
28 USE cp_output_handling, ONLY: cp_print_key_section_create, &
29 debug_print_level, &
30 high_print_level, &
31 medium_print_level
32 USE cp_units, ONLY: cp_unit_to_cp2k
33 USE input_constants, ONLY: &
34 do_add, do_bondparm_covalent, do_bondparm_vdw, do_cell_cif, do_cell_cp2k, do_cell_xsc, &
35 do_conn_amb7, do_conn_g87, do_conn_g96, do_conn_generate, do_conn_mol_set, do_conn_off, &
36 do_conn_psf, do_conn_psf_u, do_conn_user, do_coord_cif, do_coord_cp2k, do_coord_crd, &
37 do_coord_g96, do_coord_off, do_coord_pdb, do_coord_xtl, do_coord_xyz, do_remove, &
38 do_skip_11, do_skip_12, do_skip_13, do_skip_14, dump_pdb, gaussian
39 USE input_cp2k_colvar, ONLY: create_colvar_section
40 USE input_cp2k_mm, ONLY: create_neighbor_lists_section
41 USE input_keyword_types, ONLY: keyword_create, &
42 keyword_release, &
43 keyword_type
44 USE input_section_types, ONLY: section_add_keyword, &
45 section_add_subsection, &
46 section_create, &
47 section_release, &
48 section_type
49 USE input_val_types, ONLY: char_t, &
50 integer_t, &
51 lchar_t, &
52 real_t
53 USE kinds, ONLY: dp
54 USE physcon, ONLY: bohr
55 USE string_utilities, ONLY: newline, &
56 s2a
57#include "./base/base_uses.f90"
58
59 IMPLICIT NONE
60 PRIVATE
61
62 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
63 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_subsys'
64
65 PUBLIC :: create_subsys_section, &
66 create_cell_section, &
67 create_structure_data_section, &
68 create_rng_section, &
69 create_basis_section
70
71CONTAINS
72
73! **************************************************************************************************
74!> \brief creates the cell section
75!> \param section ...
76!> \param periodic ...
77!> \author Ole Schuett
78! **************************************************************************************************
79 SUBROUTINE create_cell_section(section, periodic)
80 TYPE(section_type), POINTER :: section
81 INTEGER, INTENT(IN), OPTIONAL :: periodic
82
83 TYPE(section_type), POINTER :: subsection
84
85 cpassert(.NOT. ASSOCIATED(section))
86 CALL section_create(section, __location__, "CELL", &
87 description="Input parameters needed to set up the simulation cell. "// &
88 "Simple products and fractions combined with functions of a single "// &
89 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
90 "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available.")
91 CALL create_cell_section_low(section, periodic)
92
93 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 "Check the &CELL section for further details.")
99 CALL create_cell_section_low(subsection, periodic)
100 CALL section_add_subsection(section, subsection)
101 CALL section_release(subsection)
102
103 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 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 my_periodic = use_perd_xyz
119 IF (PRESENT(periodic)) my_periodic = periodic
120
121 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 n_var=3, type_of_var=real_t, repeats=.false.)
128 CALL section_add_keyword(section, keyword)
129 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 n_var=3, type_of_var=real_t, repeats=.false.)
137 CALL section_add_keyword(section, keyword)
138 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 n_var=3, type_of_var=real_t, repeats=.false.)
146 CALL section_add_keyword(section, keyword)
147 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 n_var=3, type_of_var=real_t, repeats=.false.)
158 CALL section_add_keyword(section, keyword)
159 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 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 repeats=.false.)
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="CELL_FILE_NAME", &
176 description="Possibility to read the cell from an external file ", &
177 repeats=.false., usage="CELL_FILE_NAME <CHARACTER>", &
178 type_of_var=lchar_t)
179 CALL section_add_keyword(section, keyword)
180 CALL keyword_release(keyword)
181
182 CALL keyword_create(keyword, __location__, name="CELL_FILE_FORMAT", &
183 description="Specify the format of the cell file (if used)", &
184 usage="CELL_FILE_FORMAT (CP2K|CIF|XSC)", &
185 enum_c_vals=s2a("CP2K", "CIF", "XSC"), &
186 enum_i_vals=[do_cell_cp2k, do_cell_cif, do_cell_xsc], &
187 enum_desc=s2a("Cell info in the CP2K native format.", &
188 "Cell info from CIF file.", &
189 "Cell info in the XSC format (NAMD)"), &
190 default_i_val=do_cell_cp2k)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, name="PERIODIC", &
195 description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
196 "Important notice: This applies to the generation of the pair lists as well as to the "// &
197 "application of the PBCs to positions. "// &
198 "See the POISSON section to specify the periodicity used for the electrostatics. "// &
199 "Typically the settings should be the same.", &
200 usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
201 enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
202 enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
203 use_perd_xy, use_perd_xz, use_perd_yz, &
204 use_perd_xyz, use_perd_none], &
205 default_i_val=my_periodic)
206 CALL section_add_keyword(section, keyword)
207 CALL keyword_release(keyword)
208
209 CALL keyword_create(keyword, __location__, name="MULTIPLE_UNIT_CELL", &
210 description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
211 "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
212 "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
213 "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
214 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
215 CALL section_add_keyword(section, keyword)
216 CALL keyword_release(keyword)
217
218 CALL keyword_create( &
219 keyword, __location__, name="SYMMETRY", &
220 description="Imposes an initial cell symmetry.", &
221 usage="SYMMETRY monoclinic", &
222 enum_desc=s2a("No cell symmetry", &
223 "Triclinic (a &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
224 "Monoclinic (a &ne; b &ne; c, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
225 "Monoclinic (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; &ne; 90&deg;)", &
226 "Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
227 "Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
228 "Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
229 "Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
230 "Tetragonal (alias for TETRAGONAL_AB)", &
231 "Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
232 "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
233 "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
234 "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 120&deg;)", &
235 "Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
236 enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
237 "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
238 "HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
239 enum_i_vals=[cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
240 cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
241 cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
242 cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic], &
243 default_i_val=cell_sym_none)
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 END SUBROUTINE create_cell_section_low
248
249! **************************************************************************************************
250!> \brief Creates the random number restart section
251!> \param section the section to create
252!> \author teo
253! **************************************************************************************************
254 SUBROUTINE create_rng_section(section)
255 TYPE(section_type), POINTER :: section
256
257 TYPE(keyword_type), POINTER :: keyword
258
259 cpassert(.NOT. ASSOCIATED(section))
260 CALL section_create(section, __location__, name="RNG_INIT", &
261 description="Information to initialize the parallel random number generator streams", &
262 n_keywords=1, n_subsections=0, repeats=.false.)
263 NULLIFY (keyword)
264
265 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
266 description="Specify an initial RNG stream record", repeats=.true., &
267 usage="{RNG record string}", type_of_var=lchar_t)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 END SUBROUTINE create_rng_section
272
273! **************************************************************************************************
274!> \brief creates the structure of a subsys, i.e. a full set of
275!> atoms+mol+bounds+cell
276!> \param section the section to create
277!> \author fawzi
278! **************************************************************************************************
279 SUBROUTINE create_subsys_section(section)
280 TYPE(section_type), POINTER :: section
281
282 TYPE(keyword_type), POINTER :: keyword
283 TYPE(section_type), POINTER :: subsection
284
285 cpassert(.NOT. ASSOCIATED(section))
286 CALL section_create(section, __location__, name="subsys", &
287 description="a subsystem: coordinates, topology, molecules and cell", &
288 n_keywords=1, n_subsections=9, repeats=.false.)
289
290 NULLIFY (keyword)
291 CALL keyword_create(keyword, __location__, name="SEED", &
292 description="Initial seed for the (pseudo)random number generator for the "// &
293 "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
294 "integer values are expected. A single value is replicated to fill up the "// &
295 "full seed array with 6 numbers.", &
296 n_var=-1, &
297 type_of_var=integer_t, &
298 usage="SEED {INTEGER} .. {INTEGER}", &
299 default_i_vals=[12345])
300 CALL section_add_keyword(section, keyword)
301 CALL keyword_release(keyword)
302
303 NULLIFY (subsection)
304
305 CALL create_rng_section(subsection)
306 CALL section_add_subsection(section, subsection)
307 CALL section_release(subsection)
308
309 CALL create_cell_section(subsection)
310 CALL section_add_subsection(section, subsection)
311 CALL section_release(subsection)
312
313 CALL create_coord_section(subsection)
314 CALL section_add_subsection(section, subsection)
315 CALL section_release(subsection)
316
317 CALL create_velocity_section(subsection)
318 CALL section_add_subsection(section, subsection)
319 CALL section_release(subsection)
320
321 CALL create_kind_section(subsection)
322 CALL section_add_subsection(section, subsection)
323 CALL section_release(subsection)
324
325 CALL create_topology_section(subsection)
326 CALL section_add_subsection(section, subsection)
327 CALL section_release(subsection)
328
329 CALL create_colvar_section(section=subsection)
330 CALL section_add_subsection(section, subsection)
331 CALL section_release(subsection)
332
333 CALL create_multipole_section(subsection)
334 CALL section_add_subsection(section, subsection)
335 CALL section_release(subsection)
336
337 CALL create_shell_coord_section(subsection)
338 CALL section_add_subsection(section, subsection)
339 CALL section_release(subsection)
340
341 CALL create_shell_vel_section(subsection)
342 CALL section_add_subsection(section, subsection)
343 CALL section_release(subsection)
344 CALL create_core_coord_section(subsection)
345 CALL section_add_subsection(section, subsection)
346 CALL section_release(subsection)
347
348 CALL create_core_vel_section(subsection)
349 CALL section_add_subsection(section, subsection)
350 CALL section_release(subsection)
351
352 CALL create_subsys_print_section(subsection)
353 CALL section_add_subsection(section, subsection)
354 CALL section_release(subsection)
355
356 END SUBROUTINE create_subsys_section
357
358! **************************************************************************************************
359!> \brief Creates the subsys print section
360!> \param section the section to create
361!> \author teo
362! **************************************************************************************************
363 SUBROUTINE create_subsys_print_section(section)
364 TYPE(section_type), POINTER :: section
365
366 TYPE(keyword_type), POINTER :: keyword
367 TYPE(section_type), POINTER :: print_key
368
369 NULLIFY (print_key, keyword)
370 cpassert(.NOT. ASSOCIATED(section))
371 CALL section_create(section, __location__, name="print", &
372 description="Controls printings related to the subsys", &
373 n_keywords=0, n_subsections=9, repeats=.false.)
374
375 CALL cp_print_key_section_create(print_key, __location__, "atomic_coordinates", &
376 description="controls the output of the atomic coordinates when setting up the"// &
377 " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
378 " trajectory.", unit_str="angstrom", &
379 print_level=medium_print_level, filename="__STD_OUT__")
380 CALL section_add_subsection(section, print_key)
381 CALL section_release(print_key)
382
383 CALL create_structure_data_section(print_key)
384 CALL section_add_subsection(section, print_key)
385 CALL section_release(print_key)
386
387 CALL cp_print_key_section_create(print_key, __location__, "INTERATOMIC_DISTANCES", &
388 description="Controls the printout of the interatomic distances when setting up the "// &
389 "force environment", unit_str="angstrom", &
390 print_level=debug_print_level, filename="__STD_OUT__")
391 CALL keyword_create(keyword, __location__, name="CHECK_INTERATOMIC_DISTANCES", &
392 description="Minimum allowed distance between two atoms. "// &
393 "A warning is printed, if a smaller interatomic distance is encountered. "// &
394 "The check is disabled for the threshold value 0 which is the default "// &
395 "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
396 "The run is aborted, if an interatomic distance is smaller than the absolute "// &
397 "value of a negative threshold value.", &
398 default_r_val=0.5_dp*bohr, unit_str="angstrom")
399 CALL section_add_keyword(print_key, keyword)
400 CALL keyword_release(keyword)
401 CALL section_add_subsection(section, print_key)
402 CALL section_release(print_key)
403
404 CALL cp_print_key_section_create(print_key, __location__, "topology_info", description= &
405 "controls the printing of information in the topology settings", &
406 print_level=high_print_level, filename="__STD_OUT__")
407 CALL keyword_create(keyword, __location__, name="xtl_info", &
408 description="Prints information when parsing XTL files.", &
409 default_l_val=.false., lone_keyword_l_val=.true.)
410 CALL section_add_keyword(print_key, keyword)
411 CALL keyword_release(keyword)
412 CALL keyword_create(keyword, __location__, name="cif_info", &
413 description="Prints information when parsing CIF files.", &
414 default_l_val=.false., lone_keyword_l_val=.true.)
415 CALL section_add_keyword(print_key, keyword)
416 CALL keyword_release(keyword)
417 CALL keyword_create(keyword, __location__, name="pdb_info", &
418 description="Prints information when parsing PDB files.", &
419 default_l_val=.false., lone_keyword_l_val=.true.)
420 CALL section_add_keyword(print_key, keyword)
421 CALL keyword_release(keyword)
422 CALL keyword_create(keyword, __location__, name="xyz_info", &
423 description="Prints information when parsing XYZ files.", &
424 default_l_val=.false., lone_keyword_l_val=.true.)
425 CALL section_add_keyword(print_key, keyword)
426 CALL keyword_release(keyword)
427 CALL keyword_create(keyword, __location__, name="psf_info", &
428 description="Prints information when parsing PSF files.", &
429 default_l_val=.false., lone_keyword_l_val=.true.)
430 CALL section_add_keyword(print_key, keyword)
431 CALL keyword_release(keyword)
432 CALL keyword_create(keyword, __location__, name="amber_info", &
433 description="Prints information when parsing ABER topology files.", &
434 default_l_val=.false., lone_keyword_l_val=.true.)
435 CALL section_add_keyword(print_key, keyword)
436 CALL keyword_release(keyword)
437 CALL keyword_create(keyword, __location__, name="g96_info", &
438 description="Prints information when parsing G96 files.", &
439 default_l_val=.false., lone_keyword_l_val=.true.)
440 CALL section_add_keyword(print_key, keyword)
441 CALL keyword_release(keyword)
442 CALL keyword_create(keyword, __location__, name="crd_info", &
443 description="Prints information when parsing CRD files.", &
444 default_l_val=.false., lone_keyword_l_val=.true.)
445 CALL section_add_keyword(print_key, keyword)
446 CALL keyword_release(keyword)
447 CALL keyword_create(keyword, __location__, name="gtop_info", &
448 description="Prints information when parsing GROMOS topology files.", &
449 default_l_val=.false., lone_keyword_l_val=.true.)
450 CALL section_add_keyword(print_key, keyword)
451 CALL keyword_release(keyword)
452 CALL keyword_create(keyword, __location__, name="util_info", &
453 description="Prints information regarding topology utilities", &
454 default_l_val=.false., lone_keyword_l_val=.true.)
455 CALL section_add_keyword(print_key, keyword)
456 CALL keyword_release(keyword)
457 CALL keyword_create(keyword, __location__, name="generate_info", &
458 description="Prints information regarding topology generation", &
459 default_l_val=.false., lone_keyword_l_val=.true.)
460 CALL section_add_keyword(print_key, keyword)
461 CALL keyword_release(keyword)
462 CALL section_add_subsection(section, print_key)
463 CALL section_release(print_key)
464
465 CALL cp_print_key_section_create(print_key, __location__, "cell", &
466 description="controls the output of the cell parameters", &
467 print_level=medium_print_level, filename="__STD_OUT__", &
468 unit_str="angstrom")
469 CALL section_add_subsection(section, print_key)
470 CALL section_release(print_key)
471
472 CALL cp_print_key_section_create(print_key, __location__, "kinds", &
473 description="controls the output of information on the kinds", &
474 print_level=medium_print_level, filename="__STD_OUT__")
475 CALL keyword_create(keyword, __location__, name="potential", &
476 description="If the printkey is activated controls the printing of the"// &
477 " fist_potential, gth_potential, sgp_potential or all electron"// &
478 " potential information", &
479 default_l_val=.false., lone_keyword_l_val=.true.)
480 CALL section_add_keyword(print_key, keyword)
481 CALL keyword_release(keyword)
482 CALL keyword_create(keyword, __location__, name="basis_set", &
483 description="If the printkey is activated controls the printing of basis set information", &
484 default_l_val=.false., lone_keyword_l_val=.true.)
485 CALL section_add_keyword(print_key, keyword)
486 CALL keyword_release(keyword)
487 CALL keyword_create(keyword, __location__, name="se_parameters", &
488 description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
489 default_l_val=.false., lone_keyword_l_val=.true.)
490 CALL section_add_keyword(print_key, keyword)
491 CALL keyword_release(keyword)
492 CALL section_add_subsection(section, print_key)
493 CALL section_release(print_key)
494
495 CALL cp_print_key_section_create(print_key, __location__, "SYMMETRY", &
496 description="controls the output of symmetry information", &
497 print_level=debug_print_level + 1, filename="__STD_OUT__")
498 CALL keyword_create(keyword, __location__, name="MOLECULE", &
499 description="Assume the system is an isolated molecule", &
500 default_l_val=.false., lone_keyword_l_val=.true.)
501 CALL section_add_keyword(print_key, keyword)
502 CALL keyword_release(keyword)
503 CALL keyword_create(keyword, __location__, name="EPS_GEO", &
504 description="Accuracy required for symmetry detection", &
505 default_r_val=1.0e-4_dp)
506 CALL section_add_keyword(print_key, keyword)
507 CALL keyword_release(keyword)
508 CALL keyword_create(keyword, __location__, name="STANDARD_ORIENTATION", &
509 description="Print molecular coordinates in standard orientation", &
510 default_l_val=.false., lone_keyword_l_val=.true.)
511 CALL section_add_keyword(print_key, keyword)
512 CALL keyword_release(keyword)
513 CALL keyword_create(keyword, __location__, name="INERTIA", &
514 description="Print molecular inertia tensor", &
515 default_l_val=.false., lone_keyword_l_val=.true.)
516 CALL section_add_keyword(print_key, keyword)
517 CALL keyword_release(keyword)
518 CALL keyword_create(keyword, __location__, name="SYMMETRY_ELEMENTS", &
519 description="Print symmetry elements", &
520 default_l_val=.false., lone_keyword_l_val=.true.)
521 CALL section_add_keyword(print_key, keyword)
522 CALL keyword_release(keyword)
523 CALL keyword_create(keyword, __location__, name="ALL", &
524 description="Print all symmetry information", &
525 default_l_val=.false., lone_keyword_l_val=.true.)
526 CALL section_add_keyword(print_key, keyword)
527 CALL keyword_release(keyword)
528 CALL keyword_create(keyword, __location__, name="ROTATION_MATRICES", &
529 description="All the rotation matrices of the point group", &
530 default_l_val=.false.)
531 CALL section_add_keyword(print_key, keyword)
532 CALL keyword_release(keyword)
533 CALL keyword_create(keyword, __location__, name="CHECK_SYMMETRY", &
534 description="Check if calculated symmetry has expected value."// &
535 " Use either Schoenfliess or Hermann-Maugin symbols", &
536 default_c_val="NONE")
537 CALL section_add_keyword(print_key, keyword)
538 CALL keyword_release(keyword)
539 CALL section_add_subsection(section, print_key)
540 CALL section_release(print_key)
541
542 CALL cp_print_key_section_create(print_key, __location__, "molecules", &
543 description="controls the output of information on the molecules", &
544 print_level=medium_print_level, filename="__STD_OUT__")
545 CALL section_add_subsection(section, print_key)
546 CALL section_release(print_key)
547
548 CALL cp_print_key_section_create(print_key, __location__, "radii", &
549 description="controls the output of radii information", unit_str="angstrom", &
550 print_level=high_print_level, filename="__STD_OUT__")
551
552 CALL keyword_create(keyword, __location__, name="core_charges_radii", &
553 description="If the printkey is activated controls the printing of the radii of the core charges", &
554 default_l_val=.true., lone_keyword_l_val=.true.)
555 CALL section_add_keyword(print_key, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="pgf_radii", &
559 description="If the printkey is activated controls the printing of the core gaussian radii", &
560 default_l_val=.true., lone_keyword_l_val=.true.)
561 CALL section_add_keyword(print_key, keyword)
562 CALL keyword_release(keyword)
563
564 CALL keyword_create(keyword, __location__, name="set_radii", &
565 description="If the printkey is activated controls the printing of the set_radii", &
566 default_l_val=.true., lone_keyword_l_val=.true.)
567 CALL section_add_keyword(print_key, keyword)
568 CALL keyword_release(keyword)
569
570 CALL keyword_create(keyword, __location__, name="kind_radii", &
571 description="If the printkey is activated controls the printing of the kind_radii", &
572 default_l_val=.true., lone_keyword_l_val=.true.)
573 CALL section_add_keyword(print_key, keyword)
574 CALL keyword_release(keyword)
575
576 CALL keyword_create(keyword, __location__, name="core_charge_radii", &
577 description="If the printkey is activated controls the printing of the core_charge_radii", &
578 default_l_val=.true., lone_keyword_l_val=.true.)
579 CALL section_add_keyword(print_key, keyword)
580 CALL keyword_release(keyword)
581
582 CALL keyword_create(keyword, __location__, name="ppl_radii", &
583 description="If the printkey is activated controls the printing of the "// &
584 "pseudo potential local radii", &
585 default_l_val=.true., lone_keyword_l_val=.true.)
586 CALL section_add_keyword(print_key, keyword)
587 CALL keyword_release(keyword)
588
589 CALL keyword_create(keyword, __location__, name="ppnl_radii", &
590 description="If the printkey is activated controls the printing of the "// &
591 "pseudo potential non local radii", &
592 default_l_val=.true., lone_keyword_l_val=.true.)
593 CALL section_add_keyword(print_key, keyword)
594 CALL keyword_release(keyword)
595
596 CALL keyword_create(keyword, __location__, name="gapw_prj_radii", &
597 description="If the printkey is activated controls the printing of the gapw projector radii", &
598 default_l_val=.true., lone_keyword_l_val=.true.)
599 CALL section_add_keyword(print_key, keyword)
600 CALL keyword_release(keyword)
601
602 CALL section_add_subsection(section, print_key)
603 CALL section_release(print_key)
604
605 END SUBROUTINE create_subsys_print_section
606
607! **************************************************************************************************
608!> \brief Creates the multipole section
609!> \param section the section to create
610!> \author teo
611! **************************************************************************************************
612 SUBROUTINE create_multipole_section(section)
613 TYPE(section_type), POINTER :: section
614
615 TYPE(keyword_type), POINTER :: keyword
616 TYPE(section_type), POINTER :: subsection
617
618 cpassert(.NOT. ASSOCIATED(section))
619 CALL section_create(section, __location__, name="multipoles", &
620 description="Specifies the dipoles and quadrupoles for particles.", &
621 n_keywords=1, n_subsections=0, repeats=.false.)
622
623 NULLIFY (keyword, subsection)
624 CALL section_create(subsection, __location__, name="dipoles", &
625 description="Specifies the dipoles of the particles.", &
626 n_keywords=1, n_subsections=0, repeats=.false.)
627 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
628 description="The dipole components for each atom in the format: "// &
629 "$D_x \ D_y \ D_z$", &
630 repeats=.true., usage="{Real} {Real} {Real}", &
631 type_of_var=real_t, n_var=3)
632 CALL section_add_keyword(subsection, keyword)
633 CALL keyword_release(keyword)
634 CALL section_add_subsection(section, subsection)
635 CALL section_release(subsection)
636
637 CALL section_create(subsection, __location__, name="quadrupoles", &
638 description="Specifies the quadrupoles of the particles.", &
639 n_keywords=1, n_subsections=0, repeats=.false.)
640 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
641 description="The quadrupole components for each atom in the format: "// &
642 "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
643 repeats=.true., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
644 type_of_var=real_t, n_var=6)
645 CALL section_add_keyword(subsection, keyword)
646 CALL keyword_release(keyword)
647 CALL section_add_subsection(section, subsection)
648 CALL section_release(subsection)
649
650 END SUBROUTINE create_multipole_section
651
652! **************************************************************************************************
653!> \brief creates structure data section for output.. both subsys (for initialization)
654!> and motion section..
655!> \param print_key ...
656! **************************************************************************************************
657 SUBROUTINE create_structure_data_section(print_key)
658 TYPE(section_type), POINTER :: print_key
659
660 TYPE(keyword_type), POINTER :: keyword
661
662 cpassert(.NOT. ASSOCIATED(print_key))
663
664 NULLIFY (keyword)
665
666 CALL cp_print_key_section_create(print_key, __location__, name="STRUCTURE_DATA", &
667 description="Request the printing of special structure data during a structure "// &
668 "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
669 print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
670
671 CALL keyword_create(keyword, __location__, name="POSITION", variants=["POS"], &
672 description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
673 "by a list of their indices", &
674 usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
675 type_of_var=integer_t)
676 CALL section_add_keyword(print_key, keyword)
677 CALL keyword_release(keyword)
678
679 CALL keyword_create(keyword, __location__, name="POSITION_SCALED", variants=["POS_SCALED"], &
680 description="Print the position vectors in scaled coordinates of the atoms specified "// &
681 "by a list of their indices", &
682 usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
683 type_of_var=integer_t)
684 CALL section_add_keyword(print_key, keyword)
685 CALL keyword_release(keyword)
686
687 CALL keyword_create(keyword, __location__, name="DISTANCE", variants=["DIS"], &
688 description="Print the distance between the atoms a and b specified by their indices", &
689 usage="DISTANCE {integer} {integer}", n_var=2, repeats=.true., &
690 type_of_var=integer_t)
691 CALL section_add_keyword(print_key, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="ANGLE", variants=["ANG"], &
695 description="Print the angle formed by the atoms specified by their indices", &
696 usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.true., &
697 type_of_var=integer_t)
698 CALL section_add_keyword(print_key, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
702 description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
703 "the atoms (b,c,d) specified by their indices", &
704 usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
705 repeats=.true., type_of_var=integer_t)
706 CALL section_add_keyword(print_key, keyword)
707 CALL keyword_release(keyword)
708
709 END SUBROUTINE create_structure_data_section
710
711! **************************************************************************************************
712!> \brief Creates the velocity section
713!> \param section the section to create
714!> \author teo
715! **************************************************************************************************
716 SUBROUTINE create_velocity_section(section)
717 TYPE(section_type), POINTER :: section
718
719 TYPE(keyword_type), POINTER :: keyword
720
721 cpassert(.NOT. ASSOCIATED(section))
722 CALL section_create(section, __location__, name="velocity", &
723 description="The velocities for simple systems or "// &
724 "the centroid mode in PI runs, xyz format by default", &
725 n_keywords=1, n_subsections=0, repeats=.false.)
726 NULLIFY (keyword)
727 CALL keyword_create(keyword, __location__, name="PINT_UNIT", &
728 description="Specify the units of measurement for the velocities "// &
729 "(currently works only for the path integral code). "// &
730 "All available CP2K units can be used.", &
731 usage="PINT_UNIT angstrom*au_t^-1", &
732 default_c_val="bohr*au_t^-1")
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
737 description="The atomic velocities in the format: "// &
738 "$ v_x \ v_y \ v_z$ "// &
739 "The same order as for the atomic coordinates is assumed.", &
740 repeats=.true., usage="{Real} {Real} {Real}", &
741 type_of_var=real_t, n_var=3)
742 CALL section_add_keyword(section, keyword)
743 CALL keyword_release(keyword)
744
745 END SUBROUTINE create_velocity_section
746
747! **************************************************************************************************
748!> \brief Creates the shell velocity section
749!> \param section the section to create
750!> \author teo
751! **************************************************************************************************
752 SUBROUTINE create_shell_vel_section(section)
753 TYPE(section_type), POINTER :: section
754
755 TYPE(keyword_type), POINTER :: keyword
756
757 cpassert(.NOT. ASSOCIATED(section))
758 CALL section_create(section, __location__, name="shell_velocity", &
759 description="The velocities of shells for shell-model potentials, "// &
760 "in xyz format ", &
761 n_keywords=1, n_subsections=0, repeats=.false.)
762 NULLIFY (keyword)
763
764 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
765 description="The shell particle velocities in the format: "// &
766 "$v_x \ v_y \ v_z$ "// &
767 "The same order as for the shell particle coordinates is assumed.", &
768 repeats=.true., usage="{Real} {Real} {Real}", &
769 type_of_var=real_t, n_var=3)
770 CALL section_add_keyword(section, keyword)
771 CALL keyword_release(keyword)
772
773 END SUBROUTINE create_shell_vel_section
774
775! **************************************************************************************************
776!> \brief Creates the shell velocity section
777!> \param section the section to create
778!> \author teo
779! **************************************************************************************************
780 SUBROUTINE create_core_vel_section(section)
781 TYPE(section_type), POINTER :: section
782
783 TYPE(keyword_type), POINTER :: keyword
784
785 cpassert(.NOT. ASSOCIATED(section))
786 CALL section_create(section, __location__, name="core_velocity", &
787 description="The velocities of cores for shell-model potentials, "// &
788 "in xyz format ", &
789 n_keywords=1, n_subsections=0, repeats=.false.)
790 NULLIFY (keyword)
791
792 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
793 description="The core particle velocities in the format: "// &
794 "$v_x \ v_y \ v_z$ "// &
795 "The same order as for the core particle coordinates is assumed.", &
796 repeats=.true., usage="{Real} {Real} {Real}", &
797 type_of_var=real_t, n_var=3)
798 CALL section_add_keyword(section, keyword)
799 CALL keyword_release(keyword)
800
801 END SUBROUTINE create_core_vel_section
802
803! **************************************************************************************************
804!> \brief Creates the &POTENTIAL section
805!> \param section the section to create
806!> \author teo
807! **************************************************************************************************
808 SUBROUTINE create_potential_section(section)
809 TYPE(section_type), POINTER :: section
810
811 TYPE(keyword_type), POINTER :: keyword
812
813 CALL section_create(section, __location__, name="potential", &
814 description="Section used to specify Potentials.", &
815 n_keywords=1, n_subsections=0, repeats=.false.)
816 NULLIFY (keyword)
817 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
818 description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
819 repeats=.true., type_of_var=lchar_t)
820 CALL section_add_keyword(section, keyword)
821 CALL keyword_release(keyword)
822
823 END SUBROUTINE create_potential_section
824
825! **************************************************************************************************
826!> \brief Creates the &KG_POTENTIAL section
827!> \param section the section to create
828!> \author JGH
829! **************************************************************************************************
830 SUBROUTINE create_kgpot_section(section)
831 TYPE(section_type), POINTER :: section
832
833 TYPE(keyword_type), POINTER :: keyword
834
835 CALL section_create(section, __location__, name="kg_potential", &
836 description="Section used to specify KG Potentials.", &
837 n_keywords=1, n_subsections=0, repeats=.false.)
838 NULLIFY (keyword)
839 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
840 description="CP2K KG TNADD Potential Standard Format (TNADD)", &
841 repeats=.true., type_of_var=lchar_t)
842 CALL section_add_keyword(section, keyword)
843 CALL keyword_release(keyword)
844
845 END SUBROUTINE create_kgpot_section
846
847! **************************************************************************************************
848!> \brief Creates the &BASIS section
849!> \param section the section to create
850!> \author teo
851! **************************************************************************************************
852 SUBROUTINE create_basis_section(section)
853 TYPE(section_type), POINTER :: section
854
855 TYPE(keyword_type), POINTER :: keyword
856
857 CALL section_create(section, __location__, name="BASIS", &
858 description="Section used to specify a general basis set for QM calculations.", &
859 n_keywords=1, n_subsections=0, repeats=.true.)
860
861 NULLIFY (keyword)
862
863 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
864 description="The type of basis set defined in this section.", &
865 lone_keyword_c_val="Orbital", &
866 usage="Orbital", default_c_val="Orbital")
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 CALL keyword_create( &
871 keyword, __location__, name="_DEFAULT_KEYWORD_", &
872 repeats=.true., type_of_var=lchar_t, &
873 description="CP2K Basis Set Standard Format:"//newline//newline// &
874 "```"//newline// &
875 "Element symbol Name of the basis set Alias names"//newline// &
876 "nset (repeat the following block of lines nset times)"//newline// &
877 "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
878 "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// &
879 "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// &
880 " . . . . ."//newline// &
881 " . . . . ."//newline// &
882 " . . . . ."//newline// &
883 "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// &
884 "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// &
885 newline// &
886 newline// &
887 "nset : Number of exponent sets"//newline// &
888 "n : Principle quantum number (only for orbital label printing)"//newline// &
889 "lmax : Maximum angular momentum quantum number l"//newline// &
890 "lmin : Minimum angular momentum quantum number l"//newline// &
891 "nshell(l): Number of shells for angular momentum quantum number l"//newline// &
892 "a : Exponent"//newline// &
893 "c : Contraction coefficient"//newline// &
894 "```")
895 CALL section_add_keyword(section, keyword)
896 CALL keyword_release(keyword)
897
898 END SUBROUTINE create_basis_section
899
900! **************************************************************************************************
901!> \brief Creates the &COORD section
902!> \param section the section to create
903!> \author teo
904! **************************************************************************************************
905 SUBROUTINE create_coord_section(section)
906 TYPE(section_type), POINTER :: section
907
908 TYPE(keyword_type), POINTER :: keyword
909
910 cpassert(.NOT. ASSOCIATED(section))
911 CALL section_create(section, __location__, name="coord", &
912 description="The coordinates for simple systems (like small QM cells) "// &
913 "are specified here by default using explicit XYZ coordinates. "// &
914 "Simple products and fractions combined with functions of a single "// &
915 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
916 "More complex systems should be given via an external coordinate "// &
917 "file in the SUBSYS%TOPOLOGY section.", &
918 n_keywords=1, n_subsections=0, repeats=.false.)
919 NULLIFY (keyword)
920 CALL keyword_create(keyword, __location__, name="UNIT", &
921 description='Specify the unit of measurement for the coordinates in input'// &
922 "All available CP2K units can be used.", &
923 usage="UNIT angstrom", default_c_val="angstrom")
924 CALL section_add_keyword(section, keyword)
925 CALL keyword_release(keyword)
926
927 CALL keyword_create(keyword, __location__, name="SCALED", &
928 description='Specify if the coordinates in input are scaled. '// &
929 'When true, the coordinates are given in multiples of the lattice vectors.', &
930 usage="SCALED F", default_l_val=.false., &
931 lone_keyword_l_val=.true.)
932 CALL section_add_keyword(section, keyword)
933 CALL keyword_release(keyword)
934
935 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
936 description="The atomic coordinates in the format:"//newline//newline// &
937 "`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
938 "The `MOLNAME` is optional. If not provided the molecule name "// &
939 "is internally created. All other fields after `MOLNAME` are simply ignored.", &
940 repeats=.true., usage="{{String} {Real} {Real} {Real} {String}}", &
941 type_of_var=lchar_t)
942 CALL section_add_keyword(section, keyword)
943 CALL keyword_release(keyword)
944 END SUBROUTINE create_coord_section
945
946! **************************************************************************************************
947!> \brief Creates the &SHELL_COORD section
948!> \param section the section to create
949!> \author teo
950! **************************************************************************************************
951 SUBROUTINE create_shell_coord_section(section)
952 TYPE(section_type), POINTER :: section
953
954 TYPE(keyword_type), POINTER :: keyword
955
956 cpassert(.NOT. ASSOCIATED(section))
957 CALL section_create(section, __location__, name="shell_coord", &
958 description="The shell coordinates for the shell-model potentials"// &
959 " xyz format with an additional column for the index of the corresponding particle", &
960 n_keywords=1, n_subsections=0, repeats=.false.)
961 NULLIFY (keyword)
962 CALL keyword_create(keyword, __location__, name="UNIT", &
963 description='Specify the unit of measurement for the coordinates in input'// &
964 "All available CP2K units can be used.", &
965 usage="UNIT angstrom", default_c_val="angstrom")
966 CALL section_add_keyword(section, keyword)
967 CALL keyword_release(keyword)
968
969 CALL keyword_create(keyword, __location__, name="SCALED", &
970 description='Specify if the coordinates in input are scaled. '// &
971 'When true, the coordinates are given in multiples of the lattice vectors.', &
972 usage="SCALED F", default_l_val=.false., &
973 lone_keyword_l_val=.true.)
974 CALL section_add_keyword(section, keyword)
975 CALL keyword_release(keyword)
976
977 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
978 description="The shell particle coordinates in the format:"//newline//newline// &
979 "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
980 "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
981 repeats=.true., usage="{{String} {Real} {Real} {Real} {Integer}}", &
982 type_of_var=lchar_t)
983 CALL section_add_keyword(section, keyword)
984 CALL keyword_release(keyword)
985
986 END SUBROUTINE create_shell_coord_section
987
988! **************************************************************************************************
989!> \brief Creates the &core_COORD section
990!> \param section the section to create
991!> \author teo
992! **************************************************************************************************
993 SUBROUTINE create_core_coord_section(section)
994 TYPE(section_type), POINTER :: section
995
996 TYPE(keyword_type), POINTER :: keyword
997
998 cpassert(.NOT. ASSOCIATED(section))
999 CALL section_create(section, __location__, name="core_coord", &
1000 description="The core coordinates for the shell-model potentials"// &
1001 " xyz format with an additional column for the index of the corresponding particle", &
1002 n_keywords=1, n_subsections=0, repeats=.false.)
1003 NULLIFY (keyword)
1004 CALL keyword_create(keyword, __location__, name="UNIT", &
1005 description='Specify the unit of measurement for the coordinates in input'// &
1006 "All available CP2K units can be used.", &
1007 usage="UNIT angstrom", default_c_val="angstrom")
1008 CALL section_add_keyword(section, keyword)
1009 CALL keyword_release(keyword)
1010
1011 CALL keyword_create(keyword, __location__, name="SCALED", &
1012 description='Specify if the coordinates in input are scaled. '// &
1013 'When true, the coordinates are given in multiples of the lattice vectors.', &
1014 usage="SCALED F", default_l_val=.false., &
1015 lone_keyword_l_val=.true.)
1016 CALL section_add_keyword(section, keyword)
1017 CALL keyword_release(keyword)
1018
1019 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1020 description="The core particle coordinates in the format:"//newline//newline// &
1021 "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1022 "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1023 repeats=.true., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1024 type_of_var=lchar_t)
1025 CALL section_add_keyword(section, keyword)
1026 CALL keyword_release(keyword)
1027
1028 END SUBROUTINE create_core_coord_section
1029
1030! **************************************************************************************************
1031!> \brief Creates the QM/MM section
1032!> \param section the section to create
1033!> \author teo
1034! **************************************************************************************************
1035 SUBROUTINE create_kind_section(section)
1036 TYPE(section_type), POINTER :: section
1037
1038 TYPE(keyword_type), POINTER :: keyword
1039 TYPE(section_type), POINTER :: subsection
1040
1041 cpassert(.NOT. ASSOCIATED(section))
1042
1043 CALL section_create(section, __location__, name="KIND", &
1044 description="The description of the kind of the atoms (mostly for QM)", &
1045 n_keywords=20, n_subsections=1, repeats=.true.)
1046
1047 NULLIFY (keyword)
1048
1049 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1050 description="The name of the kind described in this section.", &
1051 usage="H", default_c_val="DEFAULT")
1052 CALL section_add_keyword(section, keyword)
1053 CALL keyword_release(keyword)
1054
1055 CALL keyword_create(keyword, __location__, name="BASIS_SET", &
1056 description="The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST). "// &
1057 "Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are "// &
1058 "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1059 "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1060 "If a value for FORM is given, also TYPE has to be set explicitly.", &
1061 usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=[" ", " ", " "], &
1062 citations=[vandevondele2005a, vandevondele2007], &
1063 repeats=.true., n_var=-1)
1064 CALL section_add_keyword(section, keyword)
1065 CALL keyword_release(keyword)
1066
1067 ! old type basis set input keywords
1068 ! kept for backward compatibility
1069 CALL keyword_create( &
1070 keyword, __location__, name="AUX_BASIS_SET", &
1071 variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
1072 description="The auxiliary basis set (GTO type)", &
1073 usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
1074 n_var=1, &
1075 deprecation_notice="use 'BASIS_SET AUX ...' instead", &
1076 removed=.true.)
1077 CALL section_add_keyword(section, keyword)
1078 CALL keyword_release(keyword)
1079
1080 CALL keyword_create( &
1081 keyword, __location__, name="RI_AUX_BASIS_SET", &
1082 variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
1083 description="The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1084 usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
1085 n_var=1, &
1086 deprecation_notice="Use 'BASIS_SET RI_AUX ...' instead.", &
1087 removed=.true.)
1088 CALL section_add_keyword(section, keyword)
1089 CALL keyword_release(keyword)
1090
1091 CALL keyword_create( &
1092 keyword, __location__, name="LRI_BASIS_SET", &
1093 variants=s2a("LRI_BASIS"), &
1094 description="The local resolution of identity basis set (GTO type)", &
1095 usage="LRI_BASIS_SET", default_c_val=" ", &
1096 n_var=1, &
1097 deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1098 removed=.true.)
1099 CALL section_add_keyword(section, keyword)
1100 CALL keyword_release(keyword)
1101
1102 CALL keyword_create( &
1103 keyword, __location__, name="AUX_FIT_BASIS_SET", &
1104 variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
1105 description="The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1106 usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
1107 citations=[guidon2010], &
1108 n_var=1, &
1109 deprecation_notice="Use 'BASIS_SET AUX_FIT ...' instead.", &
1110 removed=.true.)
1111 CALL section_add_keyword(section, keyword)
1112 CALL keyword_release(keyword)
1113 ! end of old basis set keywords
1114
1115 CALL keyword_create(keyword, __location__, name="ELEC_CONF", &
1116 description="Specifies the electronic configuration used in construction the "// &
1117 "atomic initial guess (see the pseudo potential file for the default values).", &
1118 usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1119 n_var=-1, type_of_var=integer_t)
1120 CALL section_add_keyword(section, keyword)
1121 CALL keyword_release(keyword)
1122
1123 CALL keyword_create(keyword, __location__, name="CORE_CORRECTION", &
1124 description="Corrects the effective nuclear charge", &
1125 usage="CORE_CORRECTION 1.0", n_var=1, &
1126 default_r_val=0.0_dp)
1127 CALL section_add_keyword(section, keyword)
1128 CALL keyword_release(keyword)
1129
1130 CALL keyword_create(keyword, __location__, name="MAGNETIZATION", &
1131 description="The magnetization used in the atomic initial guess. "// &
1132 "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1133 usage="MAGNETIZATION 0.5", n_var=1, &
1134 default_r_val=0.0_dp)
1135 CALL section_add_keyword(section, keyword)
1136 CALL keyword_release(keyword)
1137
1138 CALL keyword_create(keyword, __location__, name="ELEMENT", &
1139 variants=["ELEMENT_SYMBOL"], &
1140 description="The element of the actual kind "// &
1141 "(if not given it is inferred from the kind name)", &
1142 usage="ELEMENT O", type_of_var=char_t, n_var=1)
1143 CALL section_add_keyword(section, keyword)
1144 CALL keyword_release(keyword)
1145
1146 CALL keyword_create(keyword, __location__, name="MASS", &
1147 variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
1148 description="The mass of the atom "// &
1149 "(if negative or non present it is inferred from the element symbol)", &
1150 usage="MASS 2.0", type_of_var=real_t, n_var=1)
1151 CALL section_add_keyword(section, keyword)
1152 CALL keyword_release(keyword)
1153
1154 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
1155 description="The name of the file where to find this kinds pseudopotential."// &
1156 " Default file is specified in DFT section.", &
1157 usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1158 CALL section_add_keyword(section, keyword)
1159 CALL keyword_release(keyword)
1160
1161 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
1162 description="The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1163 deprecation_notice="Use 'POTENTIAL <TYPE> ...' instead.", &
1164 usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="POTENTIAL", &
1169 variants=["POT"], &
1170 description="The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind.", &
1171 usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, default_c_vals=[" ", " "], &
1172 citations=[goedecker1996, hartwigsen1998, krack2005], n_var=-1)
1173 CALL section_add_keyword(section, keyword)
1174 CALL keyword_release(keyword)
1175
1176 CALL keyword_create(keyword, __location__, name="KG_POTENTIAL_FILE_NAME", &
1177 description="The name of the file where to find this kinds KG potential."// &
1178 " Default file is specified in DFT section.", &
1179 usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1180 CALL section_add_keyword(section, keyword)
1181 CALL keyword_release(keyword)
1182
1183 CALL keyword_create(keyword, __location__, name="KG_POTENTIAL", &
1184 variants=["KG_POT"], &
1185 description="The name of the non-additive atomic kinetic energy potential.", &
1186 usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1187 CALL section_add_keyword(section, keyword)
1188 CALL keyword_release(keyword)
1189
1190 CALL keyword_create(keyword, __location__, name="ECP_SEMI_LOCAL", &
1191 description="Use ECPs in the original semi-local form."// &
1192 " This requires the availability of the corresponding integral library."// &
1193 " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1194 usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.true., lone_keyword_l_val=.true.)
1195 CALL section_add_keyword(section, keyword)
1196 CALL keyword_release(keyword)
1197
1198 CALL keyword_create(keyword, __location__, name="COVALENT_RADIUS", &
1199 description="Use this covalent radius (in Angstrom) for all atoms of "// &
1200 "the atomic kind instead of the internally tabulated default value", &
1201 usage="COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1202 unit_str="angstrom")
1203 CALL section_add_keyword(section, keyword)
1204 CALL keyword_release(keyword)
1205
1206 CALL keyword_create(keyword, __location__, name="VDW_RADIUS", &
1207 description="Use this van der Waals radius (in Angstrom) for all atoms of "// &
1208 "the atomic kind instead of the internally tabulated default value", &
1209 usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1210 CALL section_add_keyword(section, keyword)
1211 CALL keyword_release(keyword)
1212
1213 CALL keyword_create(keyword, __location__, name="HARD_EXP_RADIUS", &
1214 description="The region where the hard density is supposed to be confined"// &
1215 " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1216 usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1217 CALL section_add_keyword(section, keyword)
1218 CALL keyword_release(keyword)
1219
1220 CALL keyword_create(keyword, __location__, name="MAX_RAD_LOCAL", &
1221 description="Max radius for the basis functions used to"// &
1222 " generate the local projectors in GAPW [Bohr]", &
1223 usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1224 CALL section_add_keyword(section, keyword)
1225 CALL keyword_release(keyword)
1226
1227 CALL keyword_create(keyword, __location__, name="RHO0_EXP_RADIUS", &
1228 description="the radius which defines the atomic region where "// &
1229 "the hard compensation density is confined. "// &
1230 "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1231 usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1232 CALL section_add_keyword(section, keyword)
1233 CALL keyword_release(keyword)
1234
1235 CALL keyword_create(keyword, __location__, name="LEBEDEV_GRID", &
1236 description="The number of points for the angular part of "// &
1237 "the local grid (GAPW)", &
1238 usage="LEBEDEV_GRID 40", default_i_val=50)
1239 CALL section_add_keyword(section, keyword)
1240 CALL keyword_release(keyword)
1241
1242 CALL keyword_create(keyword, __location__, name="RADIAL_GRID", &
1243 description="The number of points for the radial part of "// &
1244 "the local grid (GAPW)", &
1245 usage="RADIAL_GRID 70", default_i_val=50)
1246 CALL section_add_keyword(section, keyword)
1247 CALL keyword_release(keyword)
1248
1249 CALL keyword_create(keyword, __location__, name="MM_RADIUS", &
1250 description="Defines the radius of the electrostatic multipole "// &
1251 "of the atom in Fist. This radius applies to the charge, the "// &
1252 "dipole and the quadrupole. When zero, the atom is treated as "// &
1253 "a point multipole, otherwise it is treated as a Gaussian "// &
1254 "charge distribution with the given radius: "// &
1255 "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1256 "a normalization constant. In the core-shell model, only the "// &
1257 "shell is treated as a Gaussian and the core is always a point "// &
1258 "charge.", &
1259 usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
1260 unit_str="angstrom", n_var=1)
1261 CALL section_add_keyword(section, keyword)
1262 CALL keyword_release(keyword)
1263
1264 CALL keyword_create(keyword, __location__, name="DFTB3_PARAM", &
1265 description="The third order parameter (derivative of hardness) used in "// &
1266 "diagonal DFTB3 correction.", &
1267 usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1268 CALL section_add_keyword(section, keyword)
1269 CALL keyword_release(keyword)
1270
1271 CALL keyword_create(keyword, __location__, name="LMAX_DFTB", &
1272 description="The maximum l-quantum number of the DFTB basis for this kind.", &
1273 usage="LMAX_DFTB 1", default_i_val=-1)
1274 CALL section_add_keyword(section, keyword)
1275 CALL keyword_release(keyword)
1276
1277 CALL keyword_create(keyword, __location__, name="MAO", &
1278 description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1279 usage="MAO 4", default_i_val=-1)
1280 CALL section_add_keyword(section, keyword)
1281 CALL keyword_release(keyword)
1282
1283 ! Logicals
1284 CALL keyword_create(keyword, __location__, name="SE_P_ORBITALS_ON_H", &
1285 description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1286 " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1287 " It is ignored in all other cases. ", &
1288 usage="SE_P_ORBITALS_ON_H", default_l_val=.false., lone_keyword_l_val=.true.)
1289 CALL section_add_keyword(section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 CALL keyword_create(keyword, __location__, name="GPW_TYPE", &
1293 description="Force one type to be treated by the GPW scheme,"// &
1294 " whatever are its primitives, even if the GAPW method is used", &
1295 usage="GPW_TYPE", default_l_val=.false., lone_keyword_l_val=.true.)
1296 CALL section_add_keyword(section, keyword)
1297 CALL keyword_release(keyword)
1298
1299 CALL keyword_create(keyword, __location__, &
1300 name="GHOST", &
1301 description="This keyword makes all atoms of this kind "// &
1302 "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1303 "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1304 "or to have a non-interacting particle with BASIS_SET NONE", &
1305 usage="GHOST", &
1306 default_l_val=.false., &
1307 lone_keyword_l_val=.true.)
1308 CALL section_add_keyword(section, keyword)
1309 CALL keyword_release(keyword)
1310
1311 CALL keyword_create(keyword, __location__, &
1312 name="MONOVALENT", &
1313 description="This keyword makes all atoms of this kind monovalent, i.e. with "// &
1314 "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1315 "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1316 usage="MONOVALENT", &
1317 default_l_val=.false., &
1318 lone_keyword_l_val=.true.)
1319 CALL section_add_keyword(section, keyword)
1320 CALL keyword_release(keyword)
1321
1322 CALL keyword_create(keyword, __location__, &
1323 name="FLOATING_BASIS_CENTER", &
1324 description="This keyword makes all atoms of this kind "// &
1325 "floating functions, i.e. without pseudo or nuclear charge"// &
1326 " which are subject to a geometry optimization in the outer SCF.", &
1327 usage="FLOATING_BASIS_CENTER", &
1328 default_l_val=.false., &
1329 lone_keyword_l_val=.true.)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, &
1334 name="NO_OPTIMIZE", &
1335 description="Skip optimization of this type (used in specific basis set or"// &
1336 " potential optimization schemes)", &
1337 usage="NO_OPTIMIZE", &
1338 default_l_val=.false., &
1339 lone_keyword_l_val=.true.)
1340 CALL section_add_keyword(section, keyword)
1341 CALL keyword_release(keyword)
1342
1343 CALL keyword_create(keyword, __location__, name="PAO_BASIS_SIZE", &
1344 description="The block size used for the polarized atomic orbital basis. "// &
1345 "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1346 "below one will disables the PAO method for the given atomic kind. "// &
1347 "By default PAO is disbabled.", default_i_val=0)
1348 CALL section_add_keyword(section, keyword)
1349 CALL keyword_release(keyword)
1350
1351 CALL keyword_create(keyword, __location__, name="PAO_MODEL_FILE", type_of_var=lchar_t, &
1352 description="The filename of the PyTorch model for predicting PAO basis sets.")
1353 CALL section_add_keyword(section, keyword)
1354 CALL keyword_release(keyword)
1355
1356 NULLIFY (subsection)
1357 CALL create_pao_potential_section(subsection)
1358 CALL section_add_subsection(section, subsection)
1359 CALL section_release(subsection)
1360
1361 CALL create_pao_descriptor_section(subsection)
1362 CALL section_add_subsection(section, subsection)
1363 CALL section_release(subsection)
1364
1365 CALL create_basis_section(subsection)
1366 CALL section_add_subsection(section, subsection)
1367 CALL section_release(subsection)
1368
1369 CALL create_potential_section(subsection)
1370 CALL section_add_subsection(section, subsection)
1371 CALL section_release(subsection)
1372
1373 CALL create_kgpot_section(subsection)
1374 CALL section_add_subsection(section, subsection)
1375 CALL section_release(subsection)
1376
1377 CALL create_dft_plus_u_section(subsection)
1378 CALL section_add_subsection(section, subsection)
1379 CALL section_release(subsection)
1380
1381 CALL create_bs_section(subsection)
1382 CALL section_add_subsection(section, subsection)
1383 CALL section_release(subsection)
1384
1385 END SUBROUTINE create_kind_section
1386
1387! **************************************************************************************************
1388!> \brief Creates the PAO_POTENTIAL section
1389!> \param section the section to create
1390!> \author Ole Schuett
1391! **************************************************************************************************
1392 SUBROUTINE create_pao_potential_section(section)
1393 TYPE(section_type), POINTER :: section
1394
1395 TYPE(keyword_type), POINTER :: keyword
1396
1397 cpassert(.NOT. ASSOCIATED(section))
1398 NULLIFY (keyword)
1399
1400 CALL section_create(section, __location__, name="PAO_POTENTIAL", repeats=.true., &
1401 description="Settings of the PAO potentials, which are atomic kind specific.")
1402
1403 CALL keyword_create(keyword, __location__, name="MAXL", &
1404 description="Maximum angular moment of the potential "// &
1405 "(must be an even number).", default_i_val=0)
1406 CALL section_add_keyword(section, keyword)
1407 CALL keyword_release(keyword)
1408
1409 CALL keyword_create(keyword, __location__, name="BETA", &
1410 description="Exponent of the Gaussian potential term.", &
1411 default_r_val=1.0_dp)
1412 CALL section_add_keyword(section, keyword)
1413 CALL keyword_release(keyword)
1414
1415 CALL keyword_create(keyword, __location__, name="WEIGHT", &
1416 description="Weight of Gaussian potential term.", &
1417 default_r_val=1.0_dp)
1418 CALL section_add_keyword(section, keyword)
1419 CALL keyword_release(keyword)
1420
1421 CALL keyword_create(keyword, __location__, name="MAX_PROJECTOR", &
1422 description="Maximum angular moment of the potential's projectors. "// &
1423 "Used only by the GTH parametrization", default_i_val=2)
1424 CALL section_add_keyword(section, keyword)
1425 CALL keyword_release(keyword)
1426
1427 END SUBROUTINE create_pao_potential_section
1428
1429! **************************************************************************************************
1430!> \brief Creates the PAO_DESCRIPTOR section
1431!> \param section the section to create
1432!> \author Ole Schuett
1433! **************************************************************************************************
1434 SUBROUTINE create_pao_descriptor_section(section)
1435 TYPE(section_type), POINTER :: section
1436
1437 TYPE(keyword_type), POINTER :: keyword
1438
1439 cpassert(.NOT. ASSOCIATED(section))
1440 NULLIFY (keyword)
1441
1442 CALL section_create(section, __location__, name="PAO_DESCRIPTOR", repeats=.true., &
1443 description="Settings of the PAO descriptor, which are atomic kind specific.")
1444
1445 CALL keyword_create(keyword, __location__, name="BETA", &
1446 description="Exponent of the Gaussian potential term.", &
1447 default_r_val=1.0_dp)
1448 CALL section_add_keyword(section, keyword)
1449 CALL keyword_release(keyword)
1450
1451 CALL keyword_create(keyword, __location__, name="SCREENING", &
1452 description="Exponent of the Gaussian screening.", &
1453 default_r_val=0.2_dp)
1454 CALL section_add_keyword(section, keyword)
1455 CALL keyword_release(keyword)
1456
1457 CALL keyword_create(keyword, __location__, name="WEIGHT", &
1458 description="Weight of Gaussian potential term.", &
1459 default_r_val=1.0_dp)
1460 CALL section_add_keyword(section, keyword)
1461 CALL keyword_release(keyword)
1462
1463 END SUBROUTINE create_pao_descriptor_section
1464
1465! **************************************************************************************************
1466!> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1467!> different from default in initialization of the density matrix
1468!> it works only with GUESS ATOMIC
1469!> \param section ...
1470!> \date 05.08.2009
1471!> \author MI
1472!> \version 1.0
1473! **************************************************************************************************
1474 SUBROUTINE create_bs_section(section)
1475
1476 TYPE(section_type), POINTER :: section
1477
1478 TYPE(keyword_type), POINTER :: keyword
1479 TYPE(section_type), POINTER :: subsection
1480
1481 cpassert(.NOT. ASSOCIATED(section))
1482
1483 CALL section_create(section, __location__, &
1484 name="BS", &
1485 description="Define the required atomic orbital occupation "// &
1486 "assigned in initialization of the density matrix, by adding or "// &
1487 "subtracting electrons from specific angular momentum channels. "// &
1488 "It works only with GUESS ATOMIC.", &
1489 n_keywords=0, &
1490 n_subsections=2, &
1491 repeats=.false.)
1492
1493 NULLIFY (keyword, subsection)
1494
1495 CALL keyword_create(keyword, __location__, &
1496 name="_SECTION_PARAMETERS_", &
1497 description="controls the activation of the BS section", &
1498 usage="&BS ON", &
1499 default_l_val=.false., &
1500 lone_keyword_l_val=.true.)
1501 CALL section_add_keyword(section, keyword)
1502 CALL keyword_release(keyword)
1503
1504 CALL section_create(subsection, __location__, name="ALPHA", description="alpha spin", &
1505 n_keywords=3, &
1506 n_subsections=0, &
1507 repeats=.false.)
1508
1509 CALL keyword_create(keyword, __location__, &
1510 name="NEL", &
1511 description="Orbital ccupation change per angular momentum quantum number. "// &
1512 "In unrestricted calculations applied to spin alpha.", &
1513 repeats=.false., &
1514 n_var=-1, &
1515 default_i_val=-1, &
1516 usage="NEL 2")
1517 CALL section_add_keyword(subsection, keyword)
1518 CALL keyword_release(keyword)
1519
1520 CALL keyword_create(keyword, __location__, &
1521 name="L", &
1522 variants=["L"], &
1523 description="Angular momentum quantum number of the "// &
1524 "orbitals whose occupation is changed", &
1525 repeats=.false., &
1526 n_var=-1, &
1527 default_i_val=-1, &
1528 usage="L 2")
1529 CALL section_add_keyword(subsection, keyword)
1530 CALL keyword_release(keyword)
1531
1532 CALL keyword_create(keyword, __location__, &
1533 name="N", &
1534 variants=["N"], &
1535 description="Principal quantum number of the "// &
1536 "orbitals whose occupation is changed. "// &
1537 "Default is the first not occupied", &
1538 repeats=.false., &
1539 n_var=-1, &
1540 default_i_val=0, &
1541 usage="N 2")
1542 CALL section_add_keyword(subsection, keyword)
1543 CALL keyword_release(keyword)
1544 CALL section_add_subsection(section, subsection)
1545 CALL section_release(subsection)
1546
1547 CALL section_create(subsection, __location__, name="BETA", description="beta spin", &
1548 n_keywords=3, &
1549 n_subsections=0, &
1550 repeats=.false.)
1551
1552 CALL keyword_create(keyword, __location__, &
1553 name="NEL", &
1554 description="Orbital ccupation change per angular momentum quantum number. "// &
1555 "Applied to spin beta and active only in unrestricted calculations.", &
1556 repeats=.false., &
1557 n_var=-1, &
1558 default_i_val=-1, &
1559 usage="NEL 2")
1560 CALL section_add_keyword(subsection, keyword)
1561 CALL keyword_release(keyword)
1562
1563 CALL keyword_create(keyword, __location__, &
1564 name="L", &
1565 description="Angular momentum quantum number of the "// &
1566 "orbitals of beta spin whose occupation is changed. "// &
1567 "Active only for unrestricted calculations", &
1568 repeats=.false., &
1569 n_var=-1, &
1570 default_i_val=-1, &
1571 usage="L 2")
1572 CALL section_add_keyword(subsection, keyword)
1573 CALL keyword_release(keyword)
1574
1575 CALL keyword_create(keyword, __location__, &
1576 name="N", &
1577 description="Principal quantum number of the "// &
1578 "orbitals of beta spin whose occupation is changed. "// &
1579 "Default is the first not occupied. "// &
1580 "Active only for unrestricted calculations", &
1581 repeats=.false., &
1582 n_var=-1, &
1583 default_i_val=0, &
1584 usage="N 2")
1585 CALL section_add_keyword(subsection, keyword)
1586 CALL keyword_release(keyword)
1587
1588 CALL section_add_subsection(section, subsection)
1589 CALL section_release(subsection)
1590
1591 END SUBROUTINE create_bs_section
1592
1593! **************************************************************************************************
1594!> \brief Create the topology section for FIST.. and the base is running running...
1595!> Contains all information regarding topology to be read in input file..
1596!> \param section the section to create
1597!> \author teo
1598! **************************************************************************************************
1599 SUBROUTINE create_topology_section(section)
1600 TYPE(section_type), POINTER :: section
1601
1602 TYPE(keyword_type), POINTER :: keyword
1603 TYPE(section_type), POINTER :: print_key, subsection
1604
1605 cpassert(.NOT. ASSOCIATED(section))
1606 CALL section_create(section, __location__, name="TOPOLOGY", &
1607 description="Section specifying information regarding how to handle the topology"// &
1608 " for classical runs.", &
1609 n_keywords=5, n_subsections=0, repeats=.false.)
1610
1611 NULLIFY (keyword, print_key)
1612 ! Logical
1613 CALL keyword_create(keyword, __location__, name="USE_ELEMENT_AS_KIND", &
1614 description="Kinds are generated according to the element name."// &
1615 " Default=True for SE and TB methods.", &
1616 usage="USE_ELEMENT_AS_KIND logical", &
1617 default_l_val=.false., lone_keyword_l_val=.true.)
1618 CALL section_add_keyword(section, keyword)
1619 CALL keyword_release(keyword)
1620
1621 CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1622 variants=["CHARGE_O"], &
1623 description="Read MM charges from the OCCUP field of PDB file.", &
1624 usage="CHARGE_OCCUP logical", &
1625 default_l_val=.false., lone_keyword_l_val=.true.)
1626 CALL section_add_keyword(section, keyword)
1627 CALL keyword_release(keyword)
1628
1629 CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1630 variants=["CHARGE_B"], &
1631 description="Read MM charges from the BETA field of PDB file.", &
1632 usage="CHARGE_BETA logical", &
1633 default_l_val=.false., lone_keyword_l_val=.true.)
1634 CALL section_add_keyword(section, keyword)
1635 CALL keyword_release(keyword)
1636
1637 CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1638 description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1639 " No limitations of number of digits.", &
1640 usage="CHARGE_EXTENDED logical", &
1641 default_l_val=.false., lone_keyword_l_val=.true.)
1642 CALL section_add_keyword(section, keyword)
1643 CALL keyword_release(keyword)
1644
1645 CALL keyword_create(keyword, __location__, name="PARA_RES", &
1646 description="For a protein, each residue is now considered a molecule", &
1647 usage="PARA_RES logical", &
1648 default_l_val=.true., lone_keyword_l_val=.true.)
1649 CALL section_add_keyword(section, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="MOL_CHECK", &
1653 description="Check molecules have the same number of atom and names.", &
1654 usage="MOL_CHECK logical", &
1655 default_l_val=.true., lone_keyword_l_val=.true.)
1656 CALL section_add_keyword(section, keyword)
1657 CALL keyword_release(keyword)
1658
1659 CALL keyword_create(keyword, __location__, name="USE_G96_VELOCITY", &
1660 description="Use the velocities in the G96 coordinate files as the starting velocity", &
1661 usage="USE_G96_VELOCITY logical", &
1662 default_l_val=.false., lone_keyword_l_val=.true.)
1663 CALL section_add_keyword(section, keyword)
1664 CALL keyword_release(keyword)
1665
1666 ! Character
1667 CALL keyword_create(keyword, __location__, name="COORD_FILE_NAME", &
1668 variants=s2a("COORD_FILE"), &
1669 description="Specifies the filename that contains coordinates.", &
1670 usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1671 CALL section_add_keyword(section, keyword)
1672 CALL keyword_release(keyword)
1673
1674 CALL keyword_create(keyword, __location__, name="COORD_FILE_FORMAT", &
1675 variants=s2a("COORDINATE"), &
1676 description="Set up the way in which coordinates will be read.", &
1677 usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1678 enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1679 enum_i_vals=[do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1680 do_coord_cif, do_coord_xtl, do_coord_cp2k], &
1681 enum_desc=s2a( &
1682 "Coordinates read in the &COORD section of the input file", &
1683 "Coordinates provided through a PDB file format", &
1684 "Coordinates provided through an XYZ file format", &
1685 "Coordinates provided through a GROMOS96 file format", &
1686 "Coordinates provided through an AMBER file format", &
1687 "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1688 "Coordinates provided through a XTL (MSI native) file format", &
1689 "Read the coordinates in CP2K &COORD section format from an external file. "// &
1690 "NOTE: This file will be overwritten with the latest coordinates."), &
1691 default_i_val=do_coord_off)
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694
1695 CALL keyword_create(keyword, __location__, name="NUMBER_OF_ATOMS", &
1696 variants=s2a("NATOMS", "NATOM"), &
1697 description="Optionally define the number of atoms read from an external file "// &
1698 "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1699 repeats=.false., &
1700 n_var=1, &
1701 type_of_var=integer_t, &
1702 default_i_val=-1, &
1703 usage="NATOMS 768000")
1704 CALL section_add_keyword(section, keyword)
1705 CALL keyword_release(keyword)
1706
1707 CALL connectivity_framework(section, do_conn_generate)
1708
1709 CALL keyword_create(keyword, __location__, name="DISABLE_EXCLUSION_LISTS", &
1710 description="Do not build any exclusion lists.", &
1711 usage="DISABLE_EXCLUSION_LISTS", &
1712 default_l_val=.false., lone_keyword_l_val=.true.)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 CALL keyword_create(keyword, __location__, name="EXCLUDE_VDW", &
1717 description="Specifies which kind of Van der Waals interaction to skip.", &
1718 usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1719 enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1720 enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1721 default_i_val=do_skip_13)
1722 CALL section_add_keyword(section, keyword)
1723 CALL keyword_release(keyword)
1724
1725 CALL keyword_create(keyword, __location__, name="EXCLUDE_EI", &
1726 description="Specifies which kind of Electrostatic interaction to skip.", &
1727 usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1728 enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1729 enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1730 default_i_val=do_skip_13)
1731 CALL section_add_keyword(section, keyword)
1732 CALL keyword_release(keyword)
1733
1734 CALL keyword_create(keyword, __location__, name="AUTOGEN_EXCLUDE_LISTS", &
1735 description="When True, the exclude lists are solely based on"// &
1736 " the bond data in the topology. The (minimal)"// &
1737 " number of bonds between two atoms is used to"// &
1738 " determine if the atom pair is added to an"// &
1739 " exclusion list. When False, 1-2 exclusion is based"// &
1740 " on bonds in the topology, 1-3 exclusion is based"// &
1741 " on bonds and bends in the topology, 1-4 exclusion"// &
1742 " is based on bonds, bends and dihedrals in the"// &
1743 " topology. This implies that a missing dihedral in"// &
1744 " the topology will cause the corresponding 1-4 pair"// &
1745 " not to be in the exclusion list, in case 1-4"// &
1746 " exclusion is requested for VDW or EI interactions.", &
1747 usage="AUTOGEN_EXCLUDE_LISTS logical", &
1748 default_l_val=.false., lone_keyword_l_val=.true.)
1749 CALL section_add_keyword(section, keyword)
1750 CALL keyword_release(keyword)
1751
1752 CALL keyword_create( &
1753 keyword, __location__, name="MULTIPLE_UNIT_CELL", &
1754 description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1755 "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1756 "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1757 "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1758 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
1759 CALL section_add_keyword(section, keyword)
1760 CALL keyword_release(keyword)
1761
1762 CALL keyword_create(keyword, __location__, name="MEMORY_PROGRESSION_FACTOR", &
1763 description="This keyword is quite technical and should normally not be changed by the user. It "// &
1764 "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1765 "memory used once the topology is built.", &
1766 n_var=1, default_r_val=1.2_dp, repeats=.false.)
1767 CALL section_add_keyword(section, keyword)
1768 CALL keyword_release(keyword)
1769
1770 CALL cp_print_key_section_create(print_key, __location__, "DUMP_PDB", &
1771 description="controls the dumping of the PDB at the starting geometry", &
1772 print_level=debug_print_level, filename="dump")
1773 CALL section_add_subsection(section, print_key)
1774
1775 CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1776 variants=["CHARGE_O"], &
1777 description="Write the MM charges to the OCCUP field of the PDB file", &
1778 usage="CHARGE_OCCUP logical", &
1779 default_l_val=.false., lone_keyword_l_val=.true.)
1780 CALL section_add_keyword(print_key, keyword)
1781 CALL keyword_release(keyword)
1782
1783 CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1784 variants=["CHARGE_B"], &
1785 description="Write the MM charges to the BETA field of the PDB file", &
1786 usage="CHARGE_BETA logical", &
1787 default_l_val=.false., lone_keyword_l_val=.true.)
1788 CALL section_add_keyword(print_key, keyword)
1789 CALL keyword_release(keyword)
1790
1791 CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1792 description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1793 usage="CHARGE_EXTENDED logical", &
1794 default_l_val=.false., lone_keyword_l_val=.true.)
1795 CALL section_add_keyword(print_key, keyword)
1796 CALL keyword_release(keyword)
1797
1798 CALL section_release(print_key)
1799
1800 CALL cp_print_key_section_create(print_key, __location__, "DUMP_PSF", &
1801 description="controls the dumping of the PSF connectivity", &
1802 print_level=debug_print_level, filename="dump")
1803 CALL section_add_subsection(section, print_key)
1804 CALL section_release(print_key)
1805
1806 NULLIFY (subsection)
1807 CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1808 CALL section_add_subsection(section, subsection)
1809 CALL section_release(subsection)
1810
1811 CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1812 CALL section_add_subsection(section, subsection)
1813 CALL section_release(subsection)
1814
1815 CALL create_center_section(subsection)
1816 CALL section_add_subsection(section, subsection)
1817 CALL section_release(subsection)
1818
1819 CALL create_generate_section(subsection)
1820 CALL section_add_subsection(section, subsection)
1821 CALL section_release(subsection)
1822
1823 CALL create_molset_section(subsection)
1824 CALL section_add_subsection(section, subsection)
1825 CALL section_release(subsection)
1826
1827 END SUBROUTINE create_topology_section
1828
1829! **************************************************************************************************
1830!> \brief Setup a list of fine exclusion elements
1831!> \param section the section to create
1832!> \param header ...
1833!> \author Teodoro Laino [tlaino] - 12.2009
1834! **************************************************************************************************
1835 SUBROUTINE create_exclude_list_section(section, header)
1836 TYPE(section_type), POINTER :: section
1837 CHARACTER(LEN=*), INTENT(IN) :: header
1838
1839 TYPE(keyword_type), POINTER :: keyword
1840
1841 cpassert(.NOT. ASSOCIATED(section))
1842 NULLIFY (keyword)
1843 CALL section_create(section, __location__, trim(header), &
1844 description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1845 "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1846 "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1847 "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1848 "interactions. ", &
1849 n_keywords=1, n_subsections=0, repeats=.false.)
1850
1851 CALL keyword_create(keyword, __location__, name="BOND", &
1852 description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1853 usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1854 n_var=2)
1855 CALL section_add_keyword(section, keyword)
1856 CALL keyword_release(keyword)
1857 END SUBROUTINE create_exclude_list_section
1858
1859! **************************************************************************************************
1860!> \brief Specify keywords used to center molecule in the box
1861!> \param section the section to create
1862!> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1863! **************************************************************************************************
1864 SUBROUTINE create_center_section(section)
1865 TYPE(section_type), POINTER :: section
1866
1867 TYPE(keyword_type), POINTER :: keyword
1868
1869 cpassert(.NOT. ASSOCIATED(section))
1870 NULLIFY (keyword)
1871 CALL section_create(section, __location__, "CENTER_COORDINATES", &
1872 description="Allows centering the coordinates of the system in the box. "// &
1873 "The centering point can be defined by the user.", &
1874 n_keywords=1, n_subsections=0, repeats=.false.)
1875
1876 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1877 description="Controls the activation of the centering method", &
1878 usage="&CENTER_COORDINATES T", &
1879 default_l_val=.false., &
1880 lone_keyword_l_val=.true.)
1881 CALL section_add_keyword(section, keyword)
1882 CALL keyword_release(keyword)
1883
1884 CALL keyword_create(keyword, __location__, name="CENTER_POINT", &
1885 description="Specify the point used for centering the coordinates. Default is to "// &
1886 "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1887 repeats=.false.)
1888 CALL section_add_keyword(section, keyword)
1889 CALL keyword_release(keyword)
1890 END SUBROUTINE create_center_section
1891
1892! **************************************************************************************************
1893!> \brief Specify keywords used to setup several molecules with few connectivity files
1894!> \param section the section to create
1895!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1896! **************************************************************************************************
1897 SUBROUTINE create_molset_section(section)
1898 TYPE(section_type), POINTER :: section
1899
1900 TYPE(keyword_type), POINTER :: keyword
1901 TYPE(section_type), POINTER :: subsection, subsubsection
1902
1903 cpassert(.NOT. ASSOCIATED(section))
1904 NULLIFY (keyword, subsection, subsubsection)
1905 CALL section_create(section, __location__, name="MOL_SET", &
1906 description="Specify the connectivity of a full system specifying the connectivity"// &
1907 " of the fragments of the system.", &
1908 n_keywords=2, n_subsections=0, repeats=.false.)
1909
1910 ! MOLECULES
1911 CALL section_create(subsection, __location__, name="MOLECULE", &
1912 description="Specify information about the connectivity of single molecules", &
1913 n_keywords=2, n_subsections=0, repeats=.true.)
1914
1915 CALL keyword_create(keyword, __location__, name="NMOL", &
1916 description="number of molecules ", &
1917 usage="NMOL {integer}", default_i_val=1)
1918 CALL section_add_keyword(subsection, keyword)
1919 CALL keyword_release(keyword)
1920
1921 CALL connectivity_framework(subsection, do_conn_psf)
1922 CALL section_add_subsection(section, subsection)
1923 CALL section_release(subsection)
1924
1925 ! MERGE MOLECULES
1926 CALL section_create(subsection, __location__, name="MERGE_MOLECULES", &
1927 description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
1928 " between the two or more molecules defined with independent connectivity.", &
1929 n_keywords=2, n_subsections=0, repeats=.false.)
1930
1931 CALL section_create(subsubsection, __location__, name="bonds", &
1932 description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.false.)
1933 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1934 description="Two integer indexes per line defining the new bond."// &
1935 " Indexes must be relative to the full system and not to the single molecules", &
1936 repeats=.true., &
1937 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
1938 CALL section_add_keyword(subsubsection, keyword)
1939 CALL keyword_release(keyword)
1940 CALL section_add_subsection(subsection, subsubsection)
1941 CALL section_release(subsubsection)
1942
1943 CALL section_create(subsubsection, __location__, name="angles", &
1944 description="Defines new angles", n_keywords=2, n_subsections=0, &
1945 repeats=.false.)
1946 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1947 description="Three integer indexes per line defining the new angle"// &
1948 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1949 usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
1950 CALL section_add_keyword(subsubsection, keyword)
1951 CALL keyword_release(keyword)
1952 CALL section_add_subsection(subsection, subsubsection)
1953 CALL section_release(subsubsection)
1954
1955 CALL section_create(subsubsection, __location__, name="torsions", &
1956 description="Defines new torsions", n_keywords=2, n_subsections=0, &
1957 repeats=.false.)
1958 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1959 description="Four integer indexes per line defining the new torsion"// &
1960 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1961 usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1962 CALL section_add_keyword(subsubsection, keyword)
1963 CALL keyword_release(keyword)
1964 CALL section_add_subsection(subsection, subsubsection)
1965 CALL section_release(subsubsection)
1966
1967 CALL section_create(subsubsection, __location__, name="impropers", &
1968 description="Defines new impropers", n_keywords=2, n_subsections=0, &
1969 repeats=.false.)
1970 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1971 description="Four integer indexes per line defining the new improper"// &
1972 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1973 usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1974 CALL section_add_keyword(subsubsection, keyword)
1975 CALL keyword_release(keyword)
1976 CALL section_add_subsection(subsection, subsubsection)
1977 CALL section_release(subsubsection)
1978
1979 CALL section_add_subsection(section, subsection)
1980 CALL section_release(subsection)
1981
1982 END SUBROUTINE create_molset_section
1983
1984! **************************************************************************************************
1985!> \brief Specify keywords used to generate connectivity
1986!> \param section the section to create
1987!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1988! **************************************************************************************************
1989 SUBROUTINE create_generate_section(section)
1990 TYPE(section_type), POINTER :: section
1991
1992 TYPE(keyword_type), POINTER :: keyword
1993 TYPE(section_type), POINTER :: subsection
1994
1995 cpassert(.NOT. ASSOCIATED(section))
1996 NULLIFY (keyword, subsection)
1997 CALL section_create(section, __location__, name="GENERATE", &
1998 description="Setup of keywords controlling the generation of the connectivity", &
1999 n_keywords=2, n_subsections=0, repeats=.true.)
2000
2001 CALL keyword_create(keyword, __location__, name="REORDER", &
2002 description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
2003 usage="REORDER <LOGICAL>", &
2004 default_l_val=.false., lone_keyword_l_val=.true.)
2005 CALL section_add_keyword(section, keyword)
2006 CALL keyword_release(keyword)
2007
2008 CALL keyword_create(keyword, __location__, name="CREATE_MOLECULES", &
2009 description="Create molecules names and definition. Can be used to override the"// &
2010 " molecules specifications of a possible input connectivity or to create molecules"// &
2011 " specifications for file types as XYZ, missing of molecules definitions.", &
2012 usage="CREATE_MOLECULES <LOGICAL>", &
2013 default_l_val=.false., lone_keyword_l_val=.true.)
2014 CALL section_add_keyword(section, keyword)
2015 CALL keyword_release(keyword)
2016
2017 CALL keyword_create(keyword, __location__, name="BONDPARM", &
2018 description="Used in conjunction with BONDPARM_FACTOR to "// &
2019 "help determine wheather there is bonding "// &
2020 "between two atoms based on a distance criteria. "// &
2021 "Can use covalent radii information or VDW radii information", &
2022 usage="BONDPARM (COVALENT||VDW)", &
2023 enum_c_vals=s2a("COVALENT", "VDW"), &
2024 enum_i_vals=[do_bondparm_covalent, do_bondparm_vdw], &
2025 default_i_val=do_bondparm_covalent)
2026 CALL section_add_keyword(section, keyword)
2027 CALL keyword_release(keyword)
2028
2029 CALL keyword_create(keyword, __location__, name="BONDPARM_FACTOR", &
2030 description="Used in conjunction with BONDPARM to help "// &
2031 "determine wheather there is bonding between "// &
2032 "two atoms based on a distance criteria.", &
2033 usage="bondparm_factor {real}", default_r_val=1.1_dp)
2034 CALL section_add_keyword(section, keyword)
2035 CALL keyword_release(keyword)
2036
2037 CALL keyword_create(keyword, __location__, name="BONDLENGTH_MAX", &
2038 description="Maximum distance to generate neighbor lists to build connectivity", &
2039 usage="BONDLENGTH_MAX <real>", &
2040 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2041 unit_str="angstrom")
2042 CALL section_add_keyword(section, keyword)
2043 CALL keyword_release(keyword)
2044
2045 CALL keyword_create(keyword, __location__, name="BONDLENGTH_MIN", &
2046 description="Minimum distance to generate neighbor lists to build connectivity", &
2047 usage="BONDLENGTH_MIN <real>", &
2048 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2049 unit_str="angstrom")
2050 CALL section_add_keyword(section, keyword)
2051 CALL keyword_release(keyword)
2052
2053 ! BONDS
2054 CALL section_create(subsection, __location__, name="BOND", &
2055 description="Section used to add/remove bonds in the connectivity."// &
2056 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2057 n_keywords=1, n_subsections=0, repeats=.true.)
2058
2059 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2060 description="controls the activation of the bond", &
2061 usage="&BOND (ADD|REMOVE)", &
2062 enum_c_vals=s2a("ADD", "REMOVE"), &
2063 enum_i_vals=[do_add, do_remove], &
2064 default_i_val=do_add)
2065 CALL section_add_keyword(subsection, keyword)
2066 CALL keyword_release(keyword)
2067
2068 CALL keyword_create(keyword, __location__, name="ATOMS", &
2069 description="Specifies two atomic index united by a covalent bond", &
2070 usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2071 repeats=.true.)
2072 CALL section_add_keyword(subsection, keyword)
2073 CALL keyword_release(keyword)
2074
2075 CALL section_add_subsection(section, subsection)
2076 CALL section_release(subsection)
2077
2078 ! ANGLES
2079 CALL section_create(subsection, __location__, name="ANGLE", &
2080 description="Section used to add/remove angles in the connectivity."// &
2081 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2082 n_keywords=1, n_subsections=0, repeats=.true.)
2083
2084 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2085 description="controls the activation of the bond", &
2086 usage="&ANGLE (ADD|REMOVE)", &
2087 enum_c_vals=s2a("ADD", "REMOVE"), &
2088 enum_i_vals=[do_add, do_remove], &
2089 default_i_val=do_add)
2090 CALL section_add_keyword(subsection, keyword)
2091 CALL keyword_release(keyword)
2092
2093 CALL keyword_create(keyword, __location__, name="ATOMS", &
2094 description="Specifies two atomic index united by a covalent bond", &
2095 usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2096 repeats=.true.)
2097 CALL section_add_keyword(subsection, keyword)
2098 CALL keyword_release(keyword)
2099
2100 CALL section_add_subsection(section, subsection)
2101 CALL section_release(subsection)
2102
2103 ! TORSIONS
2104 CALL section_create(subsection, __location__, name="TORSION", &
2105 description="Section used to add/remove torsion in the connectivity."// &
2106 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2107 n_keywords=1, n_subsections=0, repeats=.true.)
2108
2109 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2110 description="controls the activation of the bond", &
2111 usage="&TORSION (ADD|REMOVE)", &
2112 enum_c_vals=s2a("ADD", "REMOVE"), &
2113 enum_i_vals=[do_add, do_remove], &
2114 default_i_val=do_add)
2115 CALL section_add_keyword(subsection, keyword)
2116 CALL keyword_release(keyword)
2117
2118 CALL keyword_create(keyword, __location__, name="ATOMS", &
2119 description="Specifies two atomic index united by a covalent bond", &
2120 usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2121 repeats=.true.)
2122 CALL section_add_keyword(subsection, keyword)
2123 CALL keyword_release(keyword)
2124
2125 CALL section_add_subsection(section, subsection)
2126 CALL section_release(subsection)
2127
2128 ! IMPROPERS
2129 CALL section_create(subsection, __location__, name="IMPROPER", &
2130 description="Section used to add/remove improper in the connectivity."// &
2131 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2132 n_keywords=1, n_subsections=0, repeats=.true.)
2133
2134 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2135 description="controls the activation of the bond", &
2136 usage="&IMPROPER (ADD|REMOVE)", &
2137 enum_c_vals=s2a("ADD", "REMOVE"), &
2138 enum_i_vals=[do_add, do_remove], &
2139 default_i_val=do_add)
2140 CALL section_add_keyword(subsection, keyword)
2141 CALL keyword_release(keyword)
2142
2143 CALL keyword_create(keyword, __location__, name="ATOMS", &
2144 description="Specifies two atomic index united by a covalent bond", &
2145 usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2146 repeats=.true.)
2147 CALL section_add_keyword(subsection, keyword)
2148 CALL keyword_release(keyword)
2149
2150 CALL section_add_subsection(section, subsection)
2151 CALL section_release(subsection)
2152
2153 ! ISOLATED ATOMS
2154 CALL section_create(subsection, __location__, name="ISOLATED_ATOMS", &
2155 description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2156 "ions in solution.", n_keywords=1, n_subsections=0, repeats=.false.)
2157 CALL keyword_create(keyword, __location__, name="LIST", &
2158 description="Specifies a list of atomic indexes of the isolated ion", &
2159 usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2160 repeats=.true.)
2161 CALL section_add_keyword(subsection, keyword)
2162 CALL keyword_release(keyword)
2163
2164 CALL section_add_subsection(section, subsection)
2165 CALL section_release(subsection)
2166
2167 ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2168 CALL create_neighbor_lists_section(subsection)
2169 CALL section_add_subsection(section, subsection)
2170 CALL section_release(subsection)
2171
2172 CALL create_gen_print_section(subsection)
2173 CALL section_add_subsection(section, subsection)
2174 CALL section_release(subsection)
2175
2176 END SUBROUTINE create_generate_section
2177
2178! **************************************************************************************************
2179!> \brief Create the print gen section
2180!> \param section the section to create
2181!> \author teo
2182! **************************************************************************************************
2183 SUBROUTINE create_gen_print_section(section)
2184 TYPE(section_type), POINTER :: section
2185
2186 TYPE(section_type), POINTER :: print_key
2187
2188 cpassert(.NOT. ASSOCIATED(section))
2189 CALL section_create(section, __location__, name="print", &
2190 description="Section of possible print options in GENERATE code.", &
2191 n_keywords=0, n_subsections=1, repeats=.false.)
2192
2193 NULLIFY (print_key)
2194 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
2195 description="Activates the printing of the neighbor lists used"// &
2196 " for generating the connectivity.", print_level=high_print_level, &
2197 filename="", unit_str="angstrom")
2198 CALL section_add_subsection(section, print_key)
2199 CALL section_release(print_key)
2200
2201 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
2202 description="Activates the printing of the subcells used for the "// &
2203 "generation of neighbor lists for connectivity.", &
2204 print_level=high_print_level, filename="__STD_OUT__")
2205 CALL section_add_subsection(section, print_key)
2206 CALL section_release(print_key)
2207
2208 END SUBROUTINE create_gen_print_section
2209
2210! **************************************************************************************************
2211!> \brief Specify keywords used to define connectivity
2212!> \param section the section to create
2213!> \param default ...
2214!> \author teo
2215! **************************************************************************************************
2216 SUBROUTINE connectivity_framework(section, default)
2217 TYPE(section_type), POINTER :: section
2218 INTEGER, INTENT(IN) :: default
2219
2220 TYPE(keyword_type), POINTER :: keyword
2221
2222 cpassert(ASSOCIATED(section))
2223 NULLIFY (keyword)
2224 CALL keyword_create(keyword, __location__, name="CONN_FILE_NAME", &
2225 variants=["CONN_FILE"], &
2226 description="Specifies the filename that contains the molecular connectivity.", &
2227 usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2228 CALL section_add_keyword(section, keyword)
2229 CALL keyword_release(keyword)
2230
2231 CALL keyword_create(keyword, __location__, name="CONN_FILE_FORMAT", &
2232 variants=["CONNECTIVITY"], &
2233 description="Ways to determine and generate a molecules. "// &
2234 "Default is to use GENERATE", &
2235 usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2236 enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2237 enum_i_vals=[do_conn_psf, &
2238 do_conn_psf_u, &
2239 do_conn_mol_set, &
2240 do_conn_generate, &
2241 do_conn_off, &
2242 do_conn_g87, &
2243 do_conn_g96, &
2244 do_conn_amb7, &
2245 do_conn_user], &
2246 enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2247 " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2248 "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2249 "Use multiple PSF (for now...) files to generate the whole system.", &
2250 "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2251 "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2252 "Use GROMOS G87 topology file.", &
2253 "Use GROMOS G96 topology file.", &
2254 "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2255 "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2256 "the COORD section. This option can be handy for the definition of molecules with QS "// &
2257 "or to save memory in the case of very large systems (use PARA_RES off)."), &
2258 default_i_val=default)
2259 CALL section_add_keyword(section, keyword)
2260 CALL keyword_release(keyword)
2261 END SUBROUTINE connectivity_framework
2262
2263! **************************************************************************************************
2264!> \brief Create CP2K input section for the DFT+U method parameters
2265!> \param section ...
2266!> \date 01.11.2007
2267!> \author Matthias Krack (MK)
2268!> \version 1.0
2269! **************************************************************************************************
2270 SUBROUTINE create_dft_plus_u_section(section)
2271
2272 TYPE(section_type), POINTER :: section
2273
2274 TYPE(keyword_type), POINTER :: keyword
2275 TYPE(section_type), POINTER :: subsection
2276
2277 cpassert(.NOT. ASSOCIATED(section))
2278
2279 CALL section_create(section, __location__, &
2280 name="DFT_PLUS_U", &
2281 description="Define the parameters for a DFT+U run", &
2282 n_keywords=3, &
2283 n_subsections=1, &
2284 repeats=.false.)
2285 NULLIFY (keyword)
2286
2287 CALL keyword_create(keyword, __location__, &
2288 name="_SECTION_PARAMETERS_", &
2289 description="Controls the activation of the DFT+U section", &
2290 usage="&DFT_PLUS_U ON", &
2291 default_l_val=.false., &
2292 lone_keyword_l_val=.true.)
2293 CALL section_add_keyword(section, keyword)
2294 CALL keyword_release(keyword)
2295
2296 CALL keyword_create(keyword, __location__, &
2297 name="L", &
2298 description="Angular momentum quantum number of the "// &
2299 "orbitals to which the correction is applied", &
2300 repeats=.false., &
2301 n_var=1, &
2302 type_of_var=integer_t, &
2303 default_i_val=-1, &
2304 usage="L 2")
2305 CALL section_add_keyword(section, keyword)
2306 CALL keyword_release(keyword)
2307
2308 CALL keyword_create(keyword, __location__, &
2309 name="U_MINUS_J", &
2310 variants=["U_EFF"], &
2311 description="Effective parameter U(eff) = U - J", &
2312 repeats=.false., &
2313 n_var=1, &
2314 type_of_var=real_t, &
2315 default_r_val=0.0_dp, &
2316 unit_str="au_e", &
2317 usage="U_MINUS_J [eV] 1.4")
2318 CALL section_add_keyword(section, keyword)
2319 CALL keyword_release(keyword)
2320
2321 CALL keyword_create(keyword, __location__, &
2322 name="N", &
2323 description="principal quantum number of the "// &
2324 "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2325 repeats=.false., &
2326 n_var=1, &
2327 type_of_var=integer_t, &
2328 default_i_val=-1, &
2329 usage="N 2")
2330 CALL section_add_keyword(section, keyword)
2331 CALL keyword_release(keyword)
2332
2333 CALL keyword_create(keyword, __location__, &
2334 name="U", &
2335 description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2336 repeats=.false., &
2337 n_var=1, &
2338 type_of_var=real_t, &
2339 default_r_val=0.0_dp, &
2340 unit_str="au_e", &
2341 usage="U [eV] 1.4")
2342 CALL section_add_keyword(section, keyword)
2343 CALL keyword_release(keyword)
2344
2345 CALL keyword_create(keyword, __location__, &
2346 name="J", &
2347 description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2348 repeats=.false., &
2349 n_var=1, &
2350 type_of_var=real_t, &
2351 default_r_val=0.0_dp, &
2352 unit_str="au_e", &
2353 usage="J [eV] 1.4")
2354 CALL section_add_keyword(section, keyword)
2355 CALL keyword_release(keyword)
2356
2357 CALL keyword_create(keyword, __location__, &
2358 name="alpha", &
2359 description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2360 repeats=.false., &
2361 n_var=1, &
2362 type_of_var=real_t, &
2363 default_r_val=0.0_dp, &
2364 unit_str="au_e", &
2365 usage="alpha [eV] 1.4")
2366 CALL section_add_keyword(section, keyword)
2367 CALL keyword_release(keyword)
2368
2369 CALL keyword_create(keyword, __location__, &
2370 name="beta", &
2371 description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2372 repeats=.false., &
2373 n_var=1, &
2374 type_of_var=real_t, &
2375 default_r_val=0.0_dp, &
2376 unit_str="au_e", &
2377 usage="beta [eV] 1.4")
2378 CALL section_add_keyword(section, keyword)
2379 CALL keyword_release(keyword)
2380
2381 CALL keyword_create(keyword, __location__, &
2382 name="J0", &
2383 description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2384 repeats=.false., &
2385 n_var=1, &
2386 type_of_var=real_t, &
2387 default_r_val=0.0_dp, &
2388 unit_str="au_e", &
2389 usage="J0 [eV] 1.4")
2390 CALL section_add_keyword(section, keyword)
2391 CALL keyword_release(keyword)
2392
2393 CALL keyword_create(keyword, __location__, &
2394 name="occupation", &
2395 description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2396 repeats=.false., &
2397 n_var=1, &
2398 type_of_var=real_t, &
2399 default_r_val=0.0_dp, &
2400 usage="occupation 6")
2401 CALL section_add_keyword(section, keyword)
2402 CALL keyword_release(keyword)
2403
2404 CALL keyword_create(keyword, __location__, &
2405 name="U_RAMPING", &
2406 description="Increase the effective U parameter stepwise using the specified "// &
2407 "increment until the target value given by U_MINUS_J is reached.", &
2408 repeats=.false., &
2409 n_var=1, &
2410 type_of_var=real_t, &
2411 default_r_val=0.0_dp, &
2412 unit_str="au_e", &
2413 usage="U_RAMPING [eV] 0.1")
2414 CALL section_add_keyword(section, keyword)
2415 CALL keyword_release(keyword)
2416
2417 CALL keyword_create(keyword, __location__, &
2418 name="EPS_U_RAMPING", &
2419 description="Threshold value (SCF convergence) for incrementing the effective "// &
2420 "U value when U ramping is active.", &
2421 repeats=.false., &
2422 n_var=1, &
2423 type_of_var=real_t, &
2424 default_r_val=1.0e-5_dp, &
2425 usage="EPS_U_RAMPING 1.0E-6")
2426 CALL section_add_keyword(section, keyword)
2427 CALL keyword_release(keyword)
2428
2429 CALL keyword_create(keyword, __location__, &
2430 name="INIT_U_RAMPING_EACH_SCF", &
2431 description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2432 "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2433 repeats=.false., &
2434 default_l_val=.false., &
2435 lone_keyword_l_val=.true., &
2436 usage="INIT_U_RAMPING_EACH_SCF on")
2437 CALL section_add_keyword(section, keyword)
2438 CALL keyword_release(keyword)
2439
2440 NULLIFY (subsection)
2441
2442 CALL section_create(subsection, __location__, &
2443 name="ENFORCE_OCCUPATION", &
2444 description="Enforce and control a special (initial) orbital occupation. "// &
2445 "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2446 "It should only be used to prepare an initial configuration. An "// &
2447 "inadequate parameter choice can easily inhibit SCF convergence.", &
2448 n_keywords=5, &
2449 n_subsections=0, &
2450 repeats=.false.)
2451
2452 CALL keyword_create(keyword, __location__, &
2453 name="_SECTION_PARAMETERS_", &
2454 description="Controls the activation of the ENFORCE_OCCUPATION section", &
2455 usage="&ENFORCE_OCCUPATION ON", &
2456 default_l_val=.false., &
2457 lone_keyword_l_val=.true.)
2458 CALL section_add_keyword(subsection, keyword)
2459 CALL keyword_release(keyword)
2460
2461 CALL keyword_create(keyword, __location__, name="NELEC", &
2462 variants=["N_ELECTRONS"], &
2463 description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2464 repeats=.false., &
2465 n_var=-1, &
2466 type_of_var=real_t, &
2467 default_r_val=0.0_dp, &
2468 usage="NELEC 5.0 4.0")
2469 CALL section_add_keyword(subsection, keyword)
2470 CALL keyword_release(keyword)
2471
2472 CALL keyword_create(keyword, __location__, &
2473 name="ORBITALS", &
2474 variants=["M"], &
2475 description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2476 "the range -L to L defining the M values of the spherical orbitals is expected.", &
2477 repeats=.false., &
2478 n_var=-1, &
2479 type_of_var=integer_t, &
2480 default_i_val=0, &
2481 usage="ORBITALS 0 +1 -1")
2482 CALL section_add_keyword(subsection, keyword)
2483 CALL keyword_release(keyword)
2484
2485 CALL keyword_create(keyword, __location__, &
2486 name="EPS_SCF", &
2487 description="The occupation constraint is enforced until this threshold value "// &
2488 "for the SCF convergence criterion is reached", &
2489 repeats=.false., &
2490 n_var=1, &
2491 type_of_var=real_t, &
2492 default_r_val=1.0e30_dp, &
2493 usage="EPS_SCF 0.001")
2494 CALL section_add_keyword(subsection, keyword)
2495 CALL keyword_release(keyword)
2496
2497 CALL keyword_create(keyword, __location__, &
2498 name="MAX_SCF", &
2499 description="The occupation constraint is applied for this number of initial SCF iterations", &
2500 repeats=.false., &
2501 n_var=1, &
2502 type_of_var=integer_t, &
2503 default_i_val=-1, &
2504 usage="MAX_SCF 5")
2505 CALL section_add_keyword(subsection, keyword)
2506 CALL keyword_release(keyword)
2507
2508 CALL keyword_create(keyword, __location__, &
2509 name="SMEAR", &
2510 description="The occupation constraint is applied with smearing", &
2511 repeats=.false., &
2512 default_l_val=.false., &
2513 lone_keyword_l_val=.true., &
2514 usage="SMEAR ON")
2515 CALL section_add_keyword(subsection, keyword)
2516 CALL keyword_release(keyword)
2517
2518 CALL section_add_subsection(section, subsection)
2519 CALL section_release(subsection)
2520
2521 END SUBROUTINE create_dft_plus_u_section
2522
2523END MODULE input_cp2k_subsys
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition cell_types.F:42
cell_types::cell_sym_monoclinic
integer, parameter, public cell_sym_monoclinic
Definition cell_types.F:29
cell_types::use_perd_y
integer, parameter, public use_perd_y
Definition cell_types.F:42
cell_types::cell_sym_triclinic
integer, parameter, public cell_sym_triclinic
Definition cell_types.F:29
cell_types::cell_sym_tetragonal_ab
integer, parameter, public cell_sym_tetragonal_ab
Definition cell_types.F:29
cell_types::use_perd_xz
integer, parameter, public use_perd_xz
Definition cell_types.F:42
cell_types::cell_sym_rhombohedral
integer, parameter, public cell_sym_rhombohedral
Definition cell_types.F:29
cell_types::use_perd_x
integer, parameter, public use_perd_x
Definition cell_types.F:42
cell_types::cell_sym_tetragonal_ac
integer, parameter, public cell_sym_tetragonal_ac
Definition cell_types.F:29
cell_types::use_perd_z
integer, parameter, public use_perd_z
Definition cell_types.F:42
cell_types::use_perd_yz
integer, parameter, public use_perd_yz
Definition cell_types.F:42
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
cell_types::cell_sym_hexagonal_gamma_60
integer, parameter, public cell_sym_hexagonal_gamma_60
Definition cell_types.F:29
cell_types::cell_sym_orthorhombic
integer, parameter, public cell_sym_orthorhombic
Definition cell_types.F:29
cell_types::cell_sym_none
integer, parameter, public cell_sym_none
Definition cell_types.F:29
cell_types::cell_sym_hexagonal_gamma_120
integer, parameter, public cell_sym_hexagonal_gamma_120
Definition cell_types.F:29
cell_types::cell_sym_monoclinic_gamma_ab
integer, parameter, public cell_sym_monoclinic_gamma_ab
Definition cell_types.F:29
cell_types::cell_sym_cubic
integer, parameter, public cell_sym_cubic
Definition cell_types.F:29
cell_types::use_perd_xy
integer, parameter, public use_perd_xy
Definition cell_types.F:42
cell_types::cell_sym_tetragonal_bc
integer, parameter, public cell_sym_tetragonal_bc
Definition cell_types.F:29
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_remove
integer, parameter, public do_remove
Definition input_constants.F:623
input_constants::do_conn_g87
integer, parameter, public do_conn_g87
Definition input_constants.F:415
input_constants::do_coord_crd
integer, parameter, public do_coord_crd
Definition input_constants.F:415
input_constants::do_skip_13
integer, parameter, public do_skip_13
Definition input_constants.F:415
input_constants::do_coord_xtl
integer, parameter, public do_coord_xtl
Definition input_constants.F:415
input_constants::do_conn_psf_u
integer, parameter, public do_conn_psf_u
Definition input_constants.F:415
input_constants::do_bondparm_covalent
integer, parameter, public do_bondparm_covalent
Definition input_constants.F:415
input_constants::dump_pdb
integer, parameter, public dump_pdb
Definition input_constants.F:377
input_constants::do_conn_off
integer, parameter, public do_conn_off
Definition input_constants.F:415
input_constants::do_bondparm_vdw
integer, parameter, public do_bondparm_vdw
Definition input_constants.F:415
input_constants::do_conn_user
integer, parameter, public do_conn_user
Definition input_constants.F:415
input_constants::do_coord_cif
integer, parameter, public do_coord_cif
Definition input_constants.F:415
input_constants::do_conn_amb7
integer, parameter, public do_conn_amb7
Definition input_constants.F:415
input_constants::do_cell_cif
integer, parameter, public do_cell_cif
Definition input_constants.F:84
input_constants::do_cell_xsc
integer, parameter, public do_cell_xsc
Definition input_constants.F:84
input_constants::do_conn_psf
integer, parameter, public do_conn_psf
Definition input_constants.F:415
input_constants::do_skip_12
integer, parameter, public do_skip_12
Definition input_constants.F:415
input_constants::do_add
integer, parameter, public do_add
Definition input_constants.F:623
input_constants::do_conn_generate
integer, parameter, public do_conn_generate
Definition input_constants.F:415
input_constants::do_conn_mol_set
integer, parameter, public do_conn_mol_set
Definition input_constants.F:415
input_constants::do_conn_g96
integer, parameter, public do_conn_g96
Definition input_constants.F:415
input_constants::do_coord_pdb
integer, parameter, public do_coord_pdb
Definition input_constants.F:415
input_constants::do_skip_11
integer, parameter, public do_skip_11
Definition input_constants.F:415
input_constants::do_cell_cp2k
integer, parameter, public do_cell_cp2k
Definition input_constants.F:84
input_constants::do_skip_14
integer, parameter, public do_skip_14
Definition input_constants.F:415
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:154
input_constants::do_coord_xyz
integer, parameter, public do_coord_xyz
Definition input_constants.F:415
input_constants::do_coord_off
integer, parameter, public do_coord_off
Definition input_constants.F:415
input_constants::do_coord_g96
integer, parameter, public do_coord_g96
Definition input_constants.F:415
input_constants::do_coord_cp2k
integer, parameter, public do_coord_cp2k
Definition input_constants.F:415
input_cp2k_colvar
Definition input_cp2k_colvar.F:13
input_cp2k_colvar::create_colvar_section
recursive subroutine, public create_colvar_section(section, skip_recursive_colvar)
creates the colvar section
Definition input_cp2k_colvar.F:64
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition input_cp2k_mm.F:1249
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_subsys_section
subroutine, public create_subsys_section(section)
creates the structure of a subsys, i.e. a full set of atoms+mol+bounds+cell
Definition input_cp2k_subsys.F:280
input_cp2k_subsys::create_rng_section
subroutine, public create_rng_section(section)
Creates the random number restart section.
Definition input_cp2k_subsys.F:255
input_cp2k_subsys::create_basis_section
subroutine, public create_basis_section(section)
Creates the &BASIS section.
Definition input_cp2k_subsys.F:853
input_cp2k_subsys::create_structure_data_section
subroutine, public create_structure_data_section(print_key)
creates structure data section for output.. both subsys (for initialization) and motion section....
Definition input_cp2k_subsys.F:658
input_cp2k_subsys::create_cell_section
subroutine, public create_cell_section(section, periodic)
creates the cell section
Definition input_cp2k_subsys.F:80
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102