Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief builds the subsystem section of the input
10 : !> \par History
11 : !> 10.2005 split input_cp2k [fawzi]
12 : !> \author teo & fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_subsys
15 :
16 : USE bibliography, ONLY: Goedecker1996, &
17 : Guidon2010, &
18 : Hartwigsen1998, &
19 : Krack2005, &
20 : VandeVondele2005a, &
21 : VandeVondele2007
22 : USE cell_types, ONLY: &
23 : cell_sym_cubic, cell_sym_hexagonal_gamma_120, cell_sym_hexagonal_gamma_60, &
24 : cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, cell_sym_none, cell_sym_orthorhombic, &
25 : cell_sym_rhombohedral, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, &
26 : cell_sym_tetragonal_bc, cell_sym_triclinic, use_perd_none, use_perd_x, use_perd_xy, &
27 : use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z
28 : USE cp_output_handling, ONLY: cp_print_key_section_create, &
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 :
71 : CONTAINS
72 :
73 : ! **************************************************************************************************
74 : !> \brief creates the cell section
75 : !> \param section ...
76 : !> \param periodic ...
77 : !> \author Ole Schuett
78 : ! **************************************************************************************************
79 20032 : 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 20032 : 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 20032 : "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available.")
91 20032 : CALL create_cell_section_low(section, periodic)
92 :
93 20032 : 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 20032 : "Check the &CELL section for further details.")
99 20032 : CALL create_cell_section_low(subsection, periodic)
100 20032 : CALL section_add_subsection(section, subsection)
101 20032 : CALL section_release(subsection)
102 :
103 20032 : 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 40064 : 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 40064 : my_periodic = use_perd_xyz
119 40064 : IF (PRESENT(periodic)) my_periodic = periodic
120 :
121 40064 : 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 : usage="A 10.000 0.000 0.000", unit_str="angstrom", &
126 40064 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
127 40064 : CALL section_add_keyword(section, keyword)
128 40064 : CALL keyword_release(keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="B", &
131 : description="Specify the Cartesian components for the cell vector B. "// &
132 : "This defines the second column of the h matrix.", &
133 : usage="B 0.000 10.000 0.000", unit_str="angstrom", &
134 40064 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
135 40064 : CALL section_add_keyword(section, keyword)
136 40064 : CALL keyword_release(keyword)
137 :
138 : CALL keyword_create(keyword, __LOCATION__, name="C", &
139 : description="Specify the Cartesian components for the cell vector C. "// &
140 : "This defines the third column of the h matrix.", &
141 : usage="C 0.000 0.000 10.000", unit_str="angstrom", &
142 40064 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
143 40064 : CALL section_add_keyword(section, keyword)
144 40064 : CALL keyword_release(keyword)
145 :
146 : CALL keyword_create(keyword, __LOCATION__, name="ABC", &
147 : description="Specify the lengths of the cell vectors A, B, and C, which"// &
148 : " defines the diagonal elements of h matrix for an orthorhombic cell."// &
149 : " For non-orthorhombic cells it is possible either to specify the angles "// &
150 : "ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
151 : "A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.", &
152 : usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
153 40064 : n_var=3, type_of_var=real_t, repeats=.FALSE.)
154 40064 : CALL section_add_keyword(section, keyword)
155 40064 : CALL keyword_release(keyword)
156 :
157 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA_BETA_GAMMA", &
158 : variants=["ANGLES"], &
159 : description="Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
160 : "The convention is that A lies along the X-axis, B is in the XY plane. "// &
161 : "ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
162 : "GAMMA the angle between A and B.", &
163 : usage="ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str="deg", &
164 : n_var=3, default_r_vals=[cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
165 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
166 : cp_unit_to_cp2k(value=90.0_dp, unit_str="deg")], &
167 200320 : repeats=.FALSE.)
168 40064 : CALL section_add_keyword(section, keyword)
169 40064 : CALL keyword_release(keyword)
170 :
171 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
172 : description="Possibility to read the cell from an external file ", &
173 : repeats=.FALSE., usage="CELL_FILE_NAME <CHARACTER>", &
174 40064 : type_of_var=lchar_t)
175 40064 : CALL section_add_keyword(section, keyword)
176 40064 : CALL keyword_release(keyword)
177 :
178 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_FORMAT", &
179 : description="Specify the format of the cell file (if used)", &
180 : usage="CELL_FILE_FORMAT (CP2K|CIF|XSC)", &
181 : enum_c_vals=s2a("CP2K", "CIF", "XSC"), &
182 : enum_i_vals=[do_cell_cp2k, do_cell_cif, do_cell_xsc], &
183 : enum_desc=s2a("Cell info in the CP2K native format.", &
184 : "Cell info from CIF file.", &
185 : "Cell info in the XSC format (NAMD)"), &
186 40064 : default_i_val=do_cell_cp2k)
187 40064 : CALL section_add_keyword(section, keyword)
188 40064 : CALL keyword_release(keyword)
189 :
190 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
191 : description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
192 : "Important notice: This applies to the generation of the pair lists as well as to the "// &
193 : "application of the PBCs to positions. "// &
194 : "See the POISSON section to specify the periodicity used for the electrostatics. "// &
195 : "Typically the settings should be the same.", &
196 : usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
197 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
198 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
199 : use_perd_xy, use_perd_xz, use_perd_yz, &
200 : use_perd_xyz, use_perd_none], &
201 40064 : default_i_val=my_periodic)
202 40064 : CALL section_add_keyword(section, keyword)
203 40064 : CALL keyword_release(keyword)
204 :
205 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
206 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
207 : "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
208 : "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
209 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
210 40064 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
211 40064 : CALL section_add_keyword(section, keyword)
212 40064 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create( &
215 : keyword, __LOCATION__, name="SYMMETRY", &
216 : description="Imposes an initial cell symmetry.", &
217 : usage="SYMMETRY monoclinic", &
218 : enum_desc=s2a("No cell symmetry", &
219 : "Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)", &
220 : "Monoclinic (a ≠ b ≠ c, α = γ = 90°, β ≠ 90°)", &
221 : "Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 90°)", &
222 : "Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)", &
223 : "Tetragonal (a = b ≠ c, α = β = γ = 90°)", &
224 : "Tetragonal (a = c ≠ b, α = β = γ = 90°)", &
225 : "Tetragonal (a ≠ b = c, α = β = γ = 90°)", &
226 : "Tetragonal (alias for TETRAGONAL_AB)", &
227 : "Rhombohedral (a = b = c, α = β = γ ≠ 90°)", &
228 : "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
229 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)", &
230 : "Hexagonal (a = b ≠ c, α = β = 90°, γ = 120°)", &
231 : "Cubic (a = b = c, α = β = γ = 90°)"), &
232 : enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
233 : "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
234 : "HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
235 : enum_i_vals=[cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
236 : cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
237 : cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
238 : cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic], &
239 40064 : default_i_val=cell_sym_none)
240 40064 : CALL section_add_keyword(section, keyword)
241 40064 : CALL keyword_release(keyword)
242 :
243 40064 : END SUBROUTINE create_cell_section_low
244 :
245 : ! **************************************************************************************************
246 : !> \brief Creates the random number restart section
247 : !> \param section the section to create
248 : !> \author teo
249 : ! **************************************************************************************************
250 224140 : SUBROUTINE create_rng_section(section)
251 : TYPE(section_type), POINTER :: section
252 :
253 : TYPE(keyword_type), POINTER :: keyword
254 :
255 224140 : CPASSERT(.NOT. ASSOCIATED(section))
256 : CALL section_create(section, __LOCATION__, name="RNG_INIT", &
257 : description="Information to initialize the parallel random number generator streams", &
258 224140 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
259 224140 : NULLIFY (keyword)
260 :
261 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
262 : description="Specify an initial RNG stream record", repeats=.TRUE., &
263 224140 : usage="{RNG record string}", type_of_var=lchar_t)
264 224140 : CALL section_add_keyword(section, keyword)
265 224140 : CALL keyword_release(keyword)
266 :
267 224140 : END SUBROUTINE create_rng_section
268 :
269 : ! **************************************************************************************************
270 : !> \brief creates the structure of a subsys, i.e. a full set of
271 : !> atoms+mol+bounds+cell
272 : !> \param section the section to create
273 : !> \author fawzi
274 : ! **************************************************************************************************
275 9284 : SUBROUTINE create_subsys_section(section)
276 : TYPE(section_type), POINTER :: section
277 :
278 : TYPE(keyword_type), POINTER :: keyword
279 : TYPE(section_type), POINTER :: subsection
280 :
281 9284 : CPASSERT(.NOT. ASSOCIATED(section))
282 : CALL section_create(section, __LOCATION__, name="subsys", &
283 : description="a subsystem: coordinates, topology, molecules and cell", &
284 9284 : n_keywords=1, n_subsections=9, repeats=.FALSE.)
285 :
286 9284 : NULLIFY (keyword)
287 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
288 : description="Initial seed for the (pseudo)random number generator for the "// &
289 : "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
290 : "integer values are expected. A single value is replicated to fill up the "// &
291 : "full seed array with 6 numbers.", &
292 : n_var=-1, &
293 : type_of_var=integer_t, &
294 : usage="SEED {INTEGER} .. {INTEGER}", &
295 9284 : default_i_vals=[12345])
296 9284 : CALL section_add_keyword(section, keyword)
297 9284 : CALL keyword_release(keyword)
298 :
299 9284 : NULLIFY (subsection)
300 :
301 9284 : CALL create_rng_section(subsection)
302 9284 : CALL section_add_subsection(section, subsection)
303 9284 : CALL section_release(subsection)
304 :
305 9284 : CALL create_cell_section(subsection)
306 9284 : CALL section_add_subsection(section, subsection)
307 9284 : CALL section_release(subsection)
308 :
309 9284 : CALL create_coord_section(subsection)
310 9284 : CALL section_add_subsection(section, subsection)
311 9284 : CALL section_release(subsection)
312 :
313 9284 : CALL create_velocity_section(subsection)
314 9284 : CALL section_add_subsection(section, subsection)
315 9284 : CALL section_release(subsection)
316 :
317 9284 : CALL create_kind_section(subsection)
318 9284 : CALL section_add_subsection(section, subsection)
319 9284 : CALL section_release(subsection)
320 :
321 9284 : CALL create_topology_section(subsection)
322 9284 : CALL section_add_subsection(section, subsection)
323 9284 : CALL section_release(subsection)
324 :
325 9284 : CALL create_colvar_section(section=subsection)
326 9284 : CALL section_add_subsection(section, subsection)
327 9284 : CALL section_release(subsection)
328 :
329 9284 : CALL create_multipole_section(subsection)
330 9284 : CALL section_add_subsection(section, subsection)
331 9284 : CALL section_release(subsection)
332 :
333 9284 : CALL create_shell_coord_section(subsection)
334 9284 : CALL section_add_subsection(section, subsection)
335 9284 : CALL section_release(subsection)
336 :
337 9284 : CALL create_shell_vel_section(subsection)
338 9284 : CALL section_add_subsection(section, subsection)
339 9284 : CALL section_release(subsection)
340 9284 : CALL create_core_coord_section(subsection)
341 9284 : CALL section_add_subsection(section, subsection)
342 9284 : CALL section_release(subsection)
343 :
344 9284 : CALL create_core_vel_section(subsection)
345 9284 : CALL section_add_subsection(section, subsection)
346 9284 : CALL section_release(subsection)
347 :
348 9284 : CALL create_subsys_print_section(subsection)
349 9284 : CALL section_add_subsection(section, subsection)
350 9284 : CALL section_release(subsection)
351 :
352 9284 : END SUBROUTINE create_subsys_section
353 :
354 : ! **************************************************************************************************
355 : !> \brief Creates the subsys print section
356 : !> \param section the section to create
357 : !> \author teo
358 : ! **************************************************************************************************
359 9284 : SUBROUTINE create_subsys_print_section(section)
360 : TYPE(section_type), POINTER :: section
361 :
362 : TYPE(keyword_type), POINTER :: keyword
363 : TYPE(section_type), POINTER :: print_key
364 :
365 9284 : NULLIFY (print_key, keyword)
366 9284 : CPASSERT(.NOT. ASSOCIATED(section))
367 : CALL section_create(section, __LOCATION__, name="print", &
368 : description="Controls printings related to the subsys", &
369 9284 : n_keywords=0, n_subsections=9, repeats=.FALSE.)
370 :
371 : CALL cp_print_key_section_create(print_key, __LOCATION__, "atomic_coordinates", &
372 : description="controls the output of the atomic coordinates when setting up the"// &
373 : " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
374 : " trajectory.", unit_str="angstrom", &
375 9284 : print_level=medium_print_level, filename="__STD_OUT__")
376 9284 : CALL section_add_subsection(section, print_key)
377 9284 : CALL section_release(print_key)
378 :
379 9284 : CALL create_structure_data_section(print_key)
380 9284 : CALL section_add_subsection(section, print_key)
381 9284 : CALL section_release(print_key)
382 :
383 : CALL cp_print_key_section_create(print_key, __LOCATION__, "INTERATOMIC_DISTANCES", &
384 : description="Controls the printout of the interatomic distances when setting up the "// &
385 : "force environment", unit_str="angstrom", &
386 9284 : print_level=debug_print_level, filename="__STD_OUT__")
387 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_INTERATOMIC_DISTANCES", &
388 : description="Minimum allowed distance between two atoms. "// &
389 : "A warning is printed, if a smaller interatomic distance is encountered. "// &
390 : "The check is disabled for the threshold value 0 which is the default "// &
391 : "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
392 : "The run is aborted, if an interatomic distance is smaller than the absolute "// &
393 : "value of a negative threshold value.", &
394 9284 : default_r_val=0.5_dp*bohr, unit_str="angstrom")
395 9284 : CALL section_add_keyword(print_key, keyword)
396 9284 : CALL keyword_release(keyword)
397 9284 : CALL section_add_subsection(section, print_key)
398 9284 : CALL section_release(print_key)
399 :
400 : CALL cp_print_key_section_create(print_key, __LOCATION__, "topology_info", description= &
401 : "controls the printing of information in the topology settings", &
402 9284 : print_level=high_print_level, filename="__STD_OUT__")
403 : CALL keyword_create(keyword, __LOCATION__, name="xtl_info", &
404 : description="Prints information when parsing XTL files.", &
405 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
406 9284 : CALL section_add_keyword(print_key, keyword)
407 9284 : CALL keyword_release(keyword)
408 : CALL keyword_create(keyword, __LOCATION__, name="cif_info", &
409 : description="Prints information when parsing CIF files.", &
410 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
411 9284 : CALL section_add_keyword(print_key, keyword)
412 9284 : CALL keyword_release(keyword)
413 : CALL keyword_create(keyword, __LOCATION__, name="pdb_info", &
414 : description="Prints information when parsing PDB files.", &
415 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
416 9284 : CALL section_add_keyword(print_key, keyword)
417 9284 : CALL keyword_release(keyword)
418 : CALL keyword_create(keyword, __LOCATION__, name="xyz_info", &
419 : description="Prints information when parsing XYZ files.", &
420 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
421 9284 : CALL section_add_keyword(print_key, keyword)
422 9284 : CALL keyword_release(keyword)
423 : CALL keyword_create(keyword, __LOCATION__, name="psf_info", &
424 : description="Prints information when parsing PSF files.", &
425 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
426 9284 : CALL section_add_keyword(print_key, keyword)
427 9284 : CALL keyword_release(keyword)
428 : CALL keyword_create(keyword, __LOCATION__, name="amber_info", &
429 : description="Prints information when parsing ABER topology files.", &
430 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
431 9284 : CALL section_add_keyword(print_key, keyword)
432 9284 : CALL keyword_release(keyword)
433 : CALL keyword_create(keyword, __LOCATION__, name="g96_info", &
434 : description="Prints information when parsing G96 files.", &
435 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
436 9284 : CALL section_add_keyword(print_key, keyword)
437 9284 : CALL keyword_release(keyword)
438 : CALL keyword_create(keyword, __LOCATION__, name="crd_info", &
439 : description="Prints information when parsing CRD files.", &
440 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
441 9284 : CALL section_add_keyword(print_key, keyword)
442 9284 : CALL keyword_release(keyword)
443 : CALL keyword_create(keyword, __LOCATION__, name="gtop_info", &
444 : description="Prints information when parsing GROMOS topology files.", &
445 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
446 9284 : CALL section_add_keyword(print_key, keyword)
447 9284 : CALL keyword_release(keyword)
448 : CALL keyword_create(keyword, __LOCATION__, name="util_info", &
449 : description="Prints information regarding topology utilities", &
450 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 9284 : CALL section_add_keyword(print_key, keyword)
452 9284 : CALL keyword_release(keyword)
453 : CALL keyword_create(keyword, __LOCATION__, name="generate_info", &
454 : description="Prints information regarding topology generation", &
455 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9284 : CALL section_add_keyword(print_key, keyword)
457 9284 : CALL keyword_release(keyword)
458 9284 : CALL section_add_subsection(section, print_key)
459 9284 : CALL section_release(print_key)
460 :
461 : CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
462 : description="controls the output of the cell parameters", &
463 : print_level=medium_print_level, filename="__STD_OUT__", &
464 9284 : unit_str="angstrom")
465 9284 : CALL section_add_subsection(section, print_key)
466 9284 : CALL section_release(print_key)
467 :
468 : CALL cp_print_key_section_create(print_key, __LOCATION__, "kinds", &
469 : description="controls the output of information on the kinds", &
470 9284 : print_level=medium_print_level, filename="__STD_OUT__")
471 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
472 : description="If the printkey is activated controls the printing of the"// &
473 : " fist_potential, gth_potential, sgp_potential or all electron"// &
474 : " potential information", &
475 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 9284 : CALL section_add_keyword(print_key, keyword)
477 9284 : CALL keyword_release(keyword)
478 : CALL keyword_create(keyword, __LOCATION__, name="basis_set", &
479 : description="If the printkey is activated controls the printing of basis set information", &
480 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
481 9284 : CALL section_add_keyword(print_key, keyword)
482 9284 : CALL keyword_release(keyword)
483 : CALL keyword_create(keyword, __LOCATION__, name="se_parameters", &
484 : description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
485 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
486 9284 : CALL section_add_keyword(print_key, keyword)
487 9284 : CALL keyword_release(keyword)
488 9284 : CALL section_add_subsection(section, print_key)
489 9284 : CALL section_release(print_key)
490 :
491 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SYMMETRY", &
492 : description="controls the output of symmetry information", &
493 9284 : print_level=debug_print_level + 1, filename="__STD_OUT__")
494 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
495 : description="Assume the system is an isolated molecule", &
496 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 9284 : CALL section_add_keyword(print_key, keyword)
498 9284 : CALL keyword_release(keyword)
499 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GEO", &
500 : description="Accuracy required for symmetry detection", &
501 9284 : default_r_val=1.0E-4_dp)
502 9284 : CALL section_add_keyword(print_key, keyword)
503 9284 : CALL keyword_release(keyword)
504 : CALL keyword_create(keyword, __LOCATION__, name="STANDARD_ORIENTATION", &
505 : description="Print molecular coordinates in standard orientation", &
506 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
507 9284 : CALL section_add_keyword(print_key, keyword)
508 9284 : CALL keyword_release(keyword)
509 : CALL keyword_create(keyword, __LOCATION__, name="INERTIA", &
510 : description="Print molecular inertia tensor", &
511 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
512 9284 : CALL section_add_keyword(print_key, keyword)
513 9284 : CALL keyword_release(keyword)
514 : CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_ELEMENTS", &
515 : description="Print symmetry elements", &
516 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
517 9284 : CALL section_add_keyword(print_key, keyword)
518 9284 : CALL keyword_release(keyword)
519 : CALL keyword_create(keyword, __LOCATION__, name="ALL", &
520 : description="Print all symmetry information", &
521 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
522 9284 : CALL section_add_keyword(print_key, keyword)
523 9284 : CALL keyword_release(keyword)
524 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION_MATRICES", &
525 : description="All the rotation matrices of the point group", &
526 9284 : default_l_val=.FALSE.)
527 9284 : CALL section_add_keyword(print_key, keyword)
528 9284 : CALL keyword_release(keyword)
529 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_SYMMETRY", &
530 : description="Check if calculated symmetry has expected value."// &
531 : " Use either Schoenfliess or Hermann-Maugin symbols", &
532 9284 : default_c_val="NONE")
533 9284 : CALL section_add_keyword(print_key, keyword)
534 9284 : CALL keyword_release(keyword)
535 9284 : CALL section_add_subsection(section, print_key)
536 9284 : CALL section_release(print_key)
537 :
538 : CALL cp_print_key_section_create(print_key, __LOCATION__, "molecules", &
539 : description="controls the output of information on the molecules", &
540 9284 : print_level=medium_print_level, filename="__STD_OUT__")
541 9284 : CALL section_add_subsection(section, print_key)
542 9284 : CALL section_release(print_key)
543 :
544 : CALL cp_print_key_section_create(print_key, __LOCATION__, "radii", &
545 : description="controls the output of radii information", unit_str="angstrom", &
546 9284 : print_level=high_print_level, filename="__STD_OUT__")
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="core_charges_radii", &
549 : description="If the printkey is activated controls the printing of the radii of the core charges", &
550 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
551 9284 : CALL section_add_keyword(print_key, keyword)
552 9284 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="pgf_radii", &
555 : description="If the printkey is activated controls the printing of the core gaussian radii", &
556 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
557 9284 : CALL section_add_keyword(print_key, keyword)
558 9284 : CALL keyword_release(keyword)
559 :
560 : CALL keyword_create(keyword, __LOCATION__, name="set_radii", &
561 : description="If the printkey is activated controls the printing of the set_radii", &
562 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
563 9284 : CALL section_add_keyword(print_key, keyword)
564 9284 : CALL keyword_release(keyword)
565 :
566 : CALL keyword_create(keyword, __LOCATION__, name="kind_radii", &
567 : description="If the printkey is activated controls the printing of the kind_radii", &
568 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
569 9284 : CALL section_add_keyword(print_key, keyword)
570 9284 : CALL keyword_release(keyword)
571 :
572 : CALL keyword_create(keyword, __LOCATION__, name="core_charge_radii", &
573 : description="If the printkey is activated controls the printing of the core_charge_radii", &
574 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
575 9284 : CALL section_add_keyword(print_key, keyword)
576 9284 : CALL keyword_release(keyword)
577 :
578 : CALL keyword_create(keyword, __LOCATION__, name="ppl_radii", &
579 : description="If the printkey is activated controls the printing of the "// &
580 : "pseudo potential local radii", &
581 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
582 9284 : CALL section_add_keyword(print_key, keyword)
583 9284 : CALL keyword_release(keyword)
584 :
585 : CALL keyword_create(keyword, __LOCATION__, name="ppnl_radii", &
586 : description="If the printkey is activated controls the printing of the "// &
587 : "pseudo potential non local radii", &
588 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
589 9284 : CALL section_add_keyword(print_key, keyword)
590 9284 : CALL keyword_release(keyword)
591 :
592 : CALL keyword_create(keyword, __LOCATION__, name="gapw_prj_radii", &
593 : description="If the printkey is activated controls the printing of the gapw projector radii", &
594 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
595 9284 : CALL section_add_keyword(print_key, keyword)
596 9284 : CALL keyword_release(keyword)
597 :
598 9284 : CALL section_add_subsection(section, print_key)
599 9284 : CALL section_release(print_key)
600 :
601 9284 : END SUBROUTINE create_subsys_print_section
602 :
603 : ! **************************************************************************************************
604 : !> \brief Creates the multipole section
605 : !> \param section the section to create
606 : !> \author teo
607 : ! **************************************************************************************************
608 9284 : SUBROUTINE create_multipole_section(section)
609 : TYPE(section_type), POINTER :: section
610 :
611 : TYPE(keyword_type), POINTER :: keyword
612 : TYPE(section_type), POINTER :: subsection
613 :
614 9284 : CPASSERT(.NOT. ASSOCIATED(section))
615 : CALL section_create(section, __LOCATION__, name="multipoles", &
616 : description="Specifies the dipoles and quadrupoles for particles.", &
617 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
618 :
619 9284 : NULLIFY (keyword, subsection)
620 : CALL section_create(subsection, __LOCATION__, name="dipoles", &
621 : description="Specifies the dipoles of the particles.", &
622 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
623 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
624 : description="The dipole components for each atom in the format: "// &
625 : "$D_x \ D_y \ D_z$", &
626 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
627 9284 : type_of_var=real_t, n_var=3)
628 9284 : CALL section_add_keyword(subsection, keyword)
629 9284 : CALL keyword_release(keyword)
630 9284 : CALL section_add_subsection(section, subsection)
631 9284 : CALL section_release(subsection)
632 :
633 : CALL section_create(subsection, __LOCATION__, name="quadrupoles", &
634 : description="Specifies the quadrupoles of the particles.", &
635 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
636 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
637 : description="The quadrupole components for each atom in the format: "// &
638 : "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
639 : repeats=.TRUE., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
640 9284 : type_of_var=real_t, n_var=6)
641 9284 : CALL section_add_keyword(subsection, keyword)
642 9284 : CALL keyword_release(keyword)
643 9284 : CALL section_add_subsection(section, subsection)
644 9284 : CALL section_release(subsection)
645 :
646 9284 : END SUBROUTINE create_multipole_section
647 :
648 : ! **************************************************************************************************
649 : !> \brief creates structure data section for output.. both subsys (for initialization)
650 : !> and motion section..
651 : !> \param print_key ...
652 : ! **************************************************************************************************
653 18568 : SUBROUTINE create_structure_data_section(print_key)
654 : TYPE(section_type), POINTER :: print_key
655 :
656 : TYPE(keyword_type), POINTER :: keyword
657 :
658 18568 : CPASSERT(.NOT. ASSOCIATED(print_key))
659 :
660 18568 : NULLIFY (keyword)
661 :
662 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="STRUCTURE_DATA", &
663 : description="Request the printing of special structure data during a structure "// &
664 : "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
665 18568 : print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
666 :
667 : CALL keyword_create(keyword, __LOCATION__, name="POSITION", variants=["POS"], &
668 : description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
669 : "by a list of their indices", &
670 : usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
671 37136 : type_of_var=integer_t)
672 18568 : CALL section_add_keyword(print_key, keyword)
673 18568 : CALL keyword_release(keyword)
674 :
675 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_SCALED", variants=["POS_SCALED"], &
676 : description="Print the position vectors in scaled coordinates of the atoms specified "// &
677 : "by a list of their indices", &
678 : usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
679 37136 : type_of_var=integer_t)
680 18568 : CALL section_add_keyword(print_key, keyword)
681 18568 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCE", variants=["DIS"], &
684 : description="Print the distance between the atoms a and b specified by their indices", &
685 : usage="DISTANCE {integer} {integer}", n_var=2, repeats=.TRUE., &
686 37136 : type_of_var=integer_t)
687 18568 : CALL section_add_keyword(print_key, keyword)
688 18568 : CALL keyword_release(keyword)
689 :
690 : CALL keyword_create(keyword, __LOCATION__, name="ANGLE", variants=["ANG"], &
691 : description="Print the angle formed by the atoms specified by their indices", &
692 : usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.TRUE., &
693 37136 : type_of_var=integer_t)
694 18568 : CALL section_add_keyword(print_key, keyword)
695 18568 : CALL keyword_release(keyword)
696 :
697 : CALL keyword_create(keyword, __LOCATION__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
698 : description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
699 : "the atoms (b,c,d) specified by their indices", &
700 : usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
701 18568 : repeats=.TRUE., type_of_var=integer_t)
702 18568 : CALL section_add_keyword(print_key, keyword)
703 18568 : CALL keyword_release(keyword)
704 :
705 18568 : END SUBROUTINE create_structure_data_section
706 :
707 : ! **************************************************************************************************
708 : !> \brief Creates the velocity section
709 : !> \param section the section to create
710 : !> \author teo
711 : ! **************************************************************************************************
712 9284 : SUBROUTINE create_velocity_section(section)
713 : TYPE(section_type), POINTER :: section
714 :
715 : TYPE(keyword_type), POINTER :: keyword
716 :
717 9284 : CPASSERT(.NOT. ASSOCIATED(section))
718 : CALL section_create(section, __LOCATION__, name="velocity", &
719 : description="The velocities for simple systems or "// &
720 : "the centroid mode in PI runs, xyz format by default", &
721 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
722 9284 : NULLIFY (keyword)
723 : CALL keyword_create(keyword, __LOCATION__, name="PINT_UNIT", &
724 : description="Specify the units of measurement for the velocities "// &
725 : "(currently works only for the path integral code). "// &
726 : "All available CP2K units can be used.", &
727 : usage="PINT_UNIT angstrom*au_t^-1", &
728 9284 : default_c_val="bohr*au_t^-1")
729 9284 : CALL section_add_keyword(section, keyword)
730 9284 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
733 : description="The atomic velocities in the format: "// &
734 : "$ v_x \ v_y \ v_z$ "// &
735 : "The same order as for the atomic coordinates is assumed.", &
736 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
737 9284 : type_of_var=real_t, n_var=3)
738 9284 : CALL section_add_keyword(section, keyword)
739 9284 : CALL keyword_release(keyword)
740 :
741 9284 : END SUBROUTINE create_velocity_section
742 :
743 : ! **************************************************************************************************
744 : !> \brief Creates the shell velocity section
745 : !> \param section the section to create
746 : !> \author teo
747 : ! **************************************************************************************************
748 9284 : SUBROUTINE create_shell_vel_section(section)
749 : TYPE(section_type), POINTER :: section
750 :
751 : TYPE(keyword_type), POINTER :: keyword
752 :
753 9284 : CPASSERT(.NOT. ASSOCIATED(section))
754 : CALL section_create(section, __LOCATION__, name="shell_velocity", &
755 : description="The velocities of shells for shell-model potentials, "// &
756 : "in xyz format ", &
757 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
758 9284 : NULLIFY (keyword)
759 :
760 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
761 : description="The shell particle velocities in the format: "// &
762 : "$v_x \ v_y \ v_z$ "// &
763 : "The same order as for the shell particle coordinates is assumed.", &
764 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
765 9284 : type_of_var=real_t, n_var=3)
766 9284 : CALL section_add_keyword(section, keyword)
767 9284 : CALL keyword_release(keyword)
768 :
769 9284 : END SUBROUTINE create_shell_vel_section
770 :
771 : ! **************************************************************************************************
772 : !> \brief Creates the shell velocity section
773 : !> \param section the section to create
774 : !> \author teo
775 : ! **************************************************************************************************
776 9284 : SUBROUTINE create_core_vel_section(section)
777 : TYPE(section_type), POINTER :: section
778 :
779 : TYPE(keyword_type), POINTER :: keyword
780 :
781 9284 : CPASSERT(.NOT. ASSOCIATED(section))
782 : CALL section_create(section, __LOCATION__, name="core_velocity", &
783 : description="The velocities of cores for shell-model potentials, "// &
784 : "in xyz format ", &
785 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
786 9284 : NULLIFY (keyword)
787 :
788 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
789 : description="The core particle velocities in the format: "// &
790 : "$v_x \ v_y \ v_z$ "// &
791 : "The same order as for the core particle coordinates is assumed.", &
792 : repeats=.TRUE., usage="{Real} {Real} {Real}", &
793 9284 : type_of_var=real_t, n_var=3)
794 9284 : CALL section_add_keyword(section, keyword)
795 9284 : CALL keyword_release(keyword)
796 :
797 9284 : END SUBROUTINE create_core_vel_section
798 :
799 : ! **************************************************************************************************
800 : !> \brief Creates the &POTENTIAL section
801 : !> \param section the section to create
802 : !> \author teo
803 : ! **************************************************************************************************
804 9284 : SUBROUTINE create_potential_section(section)
805 : TYPE(section_type), POINTER :: section
806 :
807 : TYPE(keyword_type), POINTER :: keyword
808 :
809 : CALL section_create(section, __LOCATION__, name="potential", &
810 : description="Section used to specify Potentials.", &
811 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
812 9284 : NULLIFY (keyword)
813 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
814 : description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
815 9284 : repeats=.TRUE., type_of_var=lchar_t)
816 9284 : CALL section_add_keyword(section, keyword)
817 9284 : CALL keyword_release(keyword)
818 :
819 9284 : END SUBROUTINE create_potential_section
820 :
821 : ! **************************************************************************************************
822 : !> \brief Creates the &KG_POTENTIAL section
823 : !> \param section the section to create
824 : !> \author JGH
825 : ! **************************************************************************************************
826 9284 : SUBROUTINE create_kgpot_section(section)
827 : TYPE(section_type), POINTER :: section
828 :
829 : TYPE(keyword_type), POINTER :: keyword
830 :
831 : CALL section_create(section, __LOCATION__, name="kg_potential", &
832 : description="Section used to specify KG Potentials.", &
833 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
834 9284 : NULLIFY (keyword)
835 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
836 : description="CP2K KG TNADD Potential Standard Format (TNADD)", &
837 9284 : repeats=.TRUE., type_of_var=lchar_t)
838 9284 : CALL section_add_keyword(section, keyword)
839 9284 : CALL keyword_release(keyword)
840 :
841 9284 : END SUBROUTINE create_kgpot_section
842 :
843 : ! **************************************************************************************************
844 : !> \brief Creates the &BASIS section
845 : !> \param section the section to create
846 : !> \author teo
847 : ! **************************************************************************************************
848 18568 : SUBROUTINE create_basis_section(section)
849 : TYPE(section_type), POINTER :: section
850 :
851 : TYPE(keyword_type), POINTER :: keyword
852 :
853 : CALL section_create(section, __LOCATION__, name="BASIS", &
854 : description="Section used to specify a general basis set for QM calculations.", &
855 18568 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
856 :
857 18568 : NULLIFY (keyword)
858 :
859 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
860 : description="The type of basis set defined in this section.", &
861 : lone_keyword_c_val="Orbital", &
862 18568 : usage="Orbital", default_c_val="Orbital")
863 18568 : CALL section_add_keyword(section, keyword)
864 18568 : CALL keyword_release(keyword)
865 :
866 : CALL keyword_create( &
867 : keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
868 : repeats=.TRUE., type_of_var=lchar_t, &
869 : description="CP2K Basis Set Standard Format:"//newline//newline// &
870 : "```"//newline// &
871 : "Element symbol Name of the basis set Alias names"//newline// &
872 : "nset (repeat the following block of lines nset times)"//newline// &
873 : "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
874 : "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// &
875 : "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// &
876 : " . . . . ."//newline// &
877 : " . . . . ."//newline// &
878 : " . . . . ."//newline// &
879 : "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// &
880 : "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// &
881 : newline// &
882 : newline// &
883 : "nset : Number of exponent sets"//newline// &
884 : "n : Principle quantum number (only for orbital label printing)"//newline// &
885 : "lmax : Maximum angular momentum quantum number l"//newline// &
886 : "lmin : Minimum angular momentum quantum number l"//newline// &
887 : "nshell(l): Number of shells for angular momentum quantum number l"//newline// &
888 : "a : Exponent"//newline// &
889 : "c : Contraction coefficient"//newline// &
890 18568 : "```")
891 18568 : CALL section_add_keyword(section, keyword)
892 18568 : CALL keyword_release(keyword)
893 :
894 18568 : END SUBROUTINE create_basis_section
895 :
896 : ! **************************************************************************************************
897 : !> \brief Creates the &COORD section
898 : !> \param section the section to create
899 : !> \author teo
900 : ! **************************************************************************************************
901 9284 : SUBROUTINE create_coord_section(section)
902 : TYPE(section_type), POINTER :: section
903 :
904 : TYPE(keyword_type), POINTER :: keyword
905 :
906 9284 : CPASSERT(.NOT. ASSOCIATED(section))
907 : CALL section_create(section, __LOCATION__, name="coord", &
908 : description="The coordinates for simple systems (like small QM cells) "// &
909 : "are specified here by default using explicit XYZ coordinates. "// &
910 : "Simple products and fractions combined with functions of a single "// &
911 : "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
912 : "More complex systems should be given via an external coordinate "// &
913 : "file in the SUBSYS%TOPOLOGY section.", &
914 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
915 9284 : NULLIFY (keyword)
916 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
917 : description='Specify the unit of measurement for the coordinates in input'// &
918 : "All available CP2K units can be used.", &
919 9284 : usage="UNIT angstrom", default_c_val="angstrom")
920 9284 : CALL section_add_keyword(section, keyword)
921 9284 : CALL keyword_release(keyword)
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
924 : description='Specify if the coordinates in input are scaled. '// &
925 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
926 : usage="SCALED F", default_l_val=.FALSE., &
927 9284 : lone_keyword_l_val=.TRUE.)
928 9284 : CALL section_add_keyword(section, keyword)
929 9284 : CALL keyword_release(keyword)
930 :
931 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
932 : description="The atomic coordinates in the format:"//newline//newline// &
933 : "`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
934 : "The `MOLNAME` is optional. If not provided the molecule name "// &
935 : "is internally created. All other fields after `MOLNAME` are simply ignored.", &
936 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {String}}", &
937 9284 : type_of_var=lchar_t)
938 9284 : CALL section_add_keyword(section, keyword)
939 9284 : CALL keyword_release(keyword)
940 9284 : END SUBROUTINE create_coord_section
941 :
942 : ! **************************************************************************************************
943 : !> \brief Creates the &SHELL_COORD section
944 : !> \param section the section to create
945 : !> \author teo
946 : ! **************************************************************************************************
947 9284 : SUBROUTINE create_shell_coord_section(section)
948 : TYPE(section_type), POINTER :: section
949 :
950 : TYPE(keyword_type), POINTER :: keyword
951 :
952 9284 : CPASSERT(.NOT. ASSOCIATED(section))
953 : CALL section_create(section, __LOCATION__, name="shell_coord", &
954 : description="The shell coordinates for the shell-model potentials"// &
955 : " xyz format with an additional column for the index of the corresponding particle", &
956 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
957 9284 : NULLIFY (keyword)
958 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
959 : description='Specify the unit of measurement for the coordinates in input'// &
960 : "All available CP2K units can be used.", &
961 9284 : usage="UNIT angstrom", default_c_val="angstrom")
962 9284 : CALL section_add_keyword(section, keyword)
963 9284 : CALL keyword_release(keyword)
964 :
965 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
966 : description='Specify if the coordinates in input are scaled. '// &
967 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
968 : usage="SCALED F", default_l_val=.FALSE., &
969 9284 : lone_keyword_l_val=.TRUE.)
970 9284 : CALL section_add_keyword(section, keyword)
971 9284 : CALL keyword_release(keyword)
972 :
973 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
974 : description="The shell particle coordinates in the format:"//newline//newline// &
975 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
976 : "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
977 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
978 9284 : type_of_var=lchar_t)
979 9284 : CALL section_add_keyword(section, keyword)
980 9284 : CALL keyword_release(keyword)
981 :
982 9284 : END SUBROUTINE create_shell_coord_section
983 :
984 : ! **************************************************************************************************
985 : !> \brief Creates the &core_COORD section
986 : !> \param section the section to create
987 : !> \author teo
988 : ! **************************************************************************************************
989 9284 : SUBROUTINE create_core_coord_section(section)
990 : TYPE(section_type), POINTER :: section
991 :
992 : TYPE(keyword_type), POINTER :: keyword
993 :
994 9284 : CPASSERT(.NOT. ASSOCIATED(section))
995 : CALL section_create(section, __LOCATION__, name="core_coord", &
996 : description="The core coordinates for the shell-model potentials"// &
997 : " xyz format with an additional column for the index of the corresponding particle", &
998 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
999 9284 : NULLIFY (keyword)
1000 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1001 : description='Specify the unit of measurement for the coordinates in input'// &
1002 : "All available CP2K units can be used.", &
1003 9284 : usage="UNIT angstrom", default_c_val="angstrom")
1004 9284 : CALL section_add_keyword(section, keyword)
1005 9284 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
1008 : description='Specify if the coordinates in input are scaled. '// &
1009 : 'When true, the coordinates are given in multiples of the lattice vectors.', &
1010 : usage="SCALED F", default_l_val=.FALSE., &
1011 9284 : lone_keyword_l_val=.TRUE.)
1012 9284 : CALL section_add_keyword(section, keyword)
1013 9284 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1016 : description="The core particle coordinates in the format:"//newline//newline// &
1017 : "`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
1018 : "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1019 : repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
1020 9284 : type_of_var=lchar_t)
1021 9284 : CALL section_add_keyword(section, keyword)
1022 9284 : CALL keyword_release(keyword)
1023 :
1024 9284 : END SUBROUTINE create_core_coord_section
1025 :
1026 : ! **************************************************************************************************
1027 : !> \brief Creates the QM/MM section
1028 : !> \param section the section to create
1029 : !> \author teo
1030 : ! **************************************************************************************************
1031 9284 : SUBROUTINE create_kind_section(section)
1032 : TYPE(section_type), POINTER :: section
1033 :
1034 : TYPE(keyword_type), POINTER :: keyword
1035 : TYPE(section_type), POINTER :: subsection
1036 :
1037 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1038 :
1039 : CALL section_create(section, __LOCATION__, name="KIND", &
1040 : description="The description of the kind of the atoms (mostly for QM)", &
1041 9284 : n_keywords=20, n_subsections=1, repeats=.TRUE.)
1042 :
1043 9284 : NULLIFY (keyword)
1044 :
1045 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1046 : description="The name of the kind described in this section.", &
1047 9284 : usage="H", default_c_val="DEFAULT")
1048 9284 : CALL section_add_keyword(section, keyword)
1049 9284 : CALL keyword_release(keyword)
1050 :
1051 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", &
1052 : description="The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST). "// &
1053 : "Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are "// &
1054 : "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1055 : "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1056 : "If a value for FORM is given, also TYPE has to be set explicitly.", &
1057 : usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=[" ", " ", " "], &
1058 : citations=[VandeVondele2005a, VandeVondele2007], &
1059 55704 : repeats=.TRUE., n_var=-1)
1060 9284 : CALL section_add_keyword(section, keyword)
1061 9284 : CALL keyword_release(keyword)
1062 :
1063 : ! old type basis set input keywords
1064 : ! kept for backward compatibility
1065 : CALL keyword_create( &
1066 : keyword, __LOCATION__, name="AUX_BASIS_SET", &
1067 : variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
1068 : description="The auxiliary basis set (GTO type)", &
1069 : usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
1070 : n_var=1, &
1071 : deprecation_notice="use 'BASIS_SET AUX ...' instead", &
1072 9284 : removed=.TRUE.)
1073 9284 : CALL section_add_keyword(section, keyword)
1074 9284 : CALL keyword_release(keyword)
1075 :
1076 : CALL keyword_create( &
1077 : keyword, __LOCATION__, name="RI_AUX_BASIS_SET", &
1078 : variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
1079 : description="The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1080 : usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
1081 : n_var=1, &
1082 : deprecation_notice="Use 'BASIS_SET RI_AUX ...' instead.", &
1083 9284 : removed=.TRUE.)
1084 9284 : CALL section_add_keyword(section, keyword)
1085 9284 : CALL keyword_release(keyword)
1086 :
1087 : CALL keyword_create( &
1088 : keyword, __LOCATION__, name="LRI_BASIS_SET", &
1089 : variants=s2a("LRI_BASIS"), &
1090 : description="The local resolution of identity basis set (GTO type)", &
1091 : usage="LRI_BASIS_SET", default_c_val=" ", &
1092 : n_var=1, &
1093 : deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1094 9284 : removed=.TRUE.)
1095 9284 : CALL section_add_keyword(section, keyword)
1096 9284 : CALL keyword_release(keyword)
1097 :
1098 : CALL keyword_create( &
1099 : keyword, __LOCATION__, name="AUX_FIT_BASIS_SET", &
1100 : variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
1101 : description="The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1102 : usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
1103 : citations=[Guidon2010], &
1104 : n_var=1, &
1105 : deprecation_notice="Use 'BASIS_SET AUX_FIT ...' instead.", &
1106 18568 : removed=.TRUE.)
1107 9284 : CALL section_add_keyword(section, keyword)
1108 9284 : CALL keyword_release(keyword)
1109 : ! end of old basis set keywords
1110 :
1111 : CALL keyword_create(keyword, __LOCATION__, name="ELEC_CONF", &
1112 : description="Specifies the electronic configuration used in construction the "// &
1113 : "atomic initial guess (see the pseudo potential file for the default values).", &
1114 : usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1115 9284 : n_var=-1, type_of_var=integer_t)
1116 9284 : CALL section_add_keyword(section, keyword)
1117 9284 : CALL keyword_release(keyword)
1118 :
1119 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CORRECTION", &
1120 : description="Corrects the effective nuclear charge", &
1121 : usage="CORE_CORRECTION 1.0", n_var=1, &
1122 9284 : default_r_val=0.0_dp)
1123 9284 : CALL section_add_keyword(section, keyword)
1124 9284 : CALL keyword_release(keyword)
1125 :
1126 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIZATION", &
1127 : description="The magnetization used in the atomic initial guess. "// &
1128 : "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1129 : usage="MAGNETIZATION 0.5", n_var=1, &
1130 9284 : default_r_val=0.0_dp)
1131 9284 : CALL section_add_keyword(section, keyword)
1132 9284 : CALL keyword_release(keyword)
1133 :
1134 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
1135 : variants=["ELEMENT_SYMBOL"], &
1136 : description="The element of the actual kind "// &
1137 : "(if not given it is inferred from the kind name)", &
1138 18568 : usage="ELEMENT O", type_of_var=char_t, n_var=1)
1139 9284 : CALL section_add_keyword(section, keyword)
1140 9284 : CALL keyword_release(keyword)
1141 :
1142 : CALL keyword_create(keyword, __LOCATION__, name="MASS", &
1143 : variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
1144 : description="The mass of the atom "// &
1145 : "(if negative or non present it is inferred from the element symbol)", &
1146 9284 : usage="MASS 2.0", type_of_var=real_t, n_var=1)
1147 9284 : CALL section_add_keyword(section, keyword)
1148 9284 : CALL keyword_release(keyword)
1149 :
1150 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
1151 : description="The name of the file where to find this kinds pseudopotential."// &
1152 : " Default file is specified in DFT section.", &
1153 9284 : usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1154 9284 : CALL section_add_keyword(section, keyword)
1155 9284 : CALL keyword_release(keyword)
1156 :
1157 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
1158 : description="The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1159 : deprecation_notice="Use 'POTENTIAL <TYPE> ...' instead.", &
1160 9284 : usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1161 9284 : CALL section_add_keyword(section, keyword)
1162 9284 : CALL keyword_release(keyword)
1163 :
1164 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL", &
1165 : variants=["POT"], &
1166 : description="The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind.", &
1167 : usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, default_c_vals=[" ", " "], &
1168 64988 : citations=[Goedecker1996, Hartwigsen1998, Krack2005], n_var=-1)
1169 9284 : CALL section_add_keyword(section, keyword)
1170 9284 : CALL keyword_release(keyword)
1171 :
1172 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL_FILE_NAME", &
1173 : description="The name of the file where to find this kinds KG potential."// &
1174 : " Default file is specified in DFT section.", &
1175 9284 : usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1176 9284 : CALL section_add_keyword(section, keyword)
1177 9284 : CALL keyword_release(keyword)
1178 :
1179 : CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL", &
1180 : variants=["KG_POT"], &
1181 : description="The name of the non-additive atomic kinetic energy potential.", &
1182 18568 : usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1183 9284 : CALL section_add_keyword(section, keyword)
1184 9284 : CALL keyword_release(keyword)
1185 :
1186 : CALL keyword_create(keyword, __LOCATION__, name="ECP_SEMI_LOCAL", &
1187 : description="Use ECPs in the original semi-local form."// &
1188 : " This requires the availability of the corresponding integral library."// &
1189 : " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1190 9284 : usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1191 9284 : CALL section_add_keyword(section, keyword)
1192 9284 : CALL keyword_release(keyword)
1193 :
1194 : CALL keyword_create(keyword, __LOCATION__, name="COVALENT_RADIUS", &
1195 : description="Use this covalent radius (in Angstrom) for all atoms of "// &
1196 : "the atomic kind instead of the internally tabulated default value", &
1197 : usage="COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1198 9284 : unit_str="angstrom")
1199 9284 : CALL section_add_keyword(section, keyword)
1200 9284 : CALL keyword_release(keyword)
1201 :
1202 : CALL keyword_create(keyword, __LOCATION__, name="VDW_RADIUS", &
1203 : description="Use this van der Waals radius (in Angstrom) for all atoms of "// &
1204 : "the atomic kind instead of the internally tabulated default value", &
1205 9284 : usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1206 9284 : CALL section_add_keyword(section, keyword)
1207 9284 : CALL keyword_release(keyword)
1208 :
1209 : CALL keyword_create(keyword, __LOCATION__, name="HARD_EXP_RADIUS", &
1210 : description="The region where the hard density is supposed to be confined"// &
1211 : " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1212 9284 : usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1213 9284 : CALL section_add_keyword(section, keyword)
1214 9284 : CALL keyword_release(keyword)
1215 :
1216 : CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
1217 : description="Max radius for the basis functions used to"// &
1218 : " generate the local projectors in GAPW [Bohr]", &
1219 9284 : usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1220 9284 : CALL section_add_keyword(section, keyword)
1221 9284 : CALL keyword_release(keyword)
1222 :
1223 : CALL keyword_create(keyword, __LOCATION__, name="RHO0_EXP_RADIUS", &
1224 : description="the radius which defines the atomic region where "// &
1225 : "the hard compensation density is confined. "// &
1226 : "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1227 9284 : usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1228 9284 : CALL section_add_keyword(section, keyword)
1229 9284 : CALL keyword_release(keyword)
1230 :
1231 : CALL keyword_create(keyword, __LOCATION__, name="LEBEDEV_GRID", &
1232 : description="The number of points for the angular part of "// &
1233 : "the local grid (GAPW)", &
1234 9284 : usage="LEBEDEV_GRID 40", default_i_val=50)
1235 9284 : CALL section_add_keyword(section, keyword)
1236 9284 : CALL keyword_release(keyword)
1237 :
1238 : CALL keyword_create(keyword, __LOCATION__, name="RADIAL_GRID", &
1239 : description="The number of points for the radial part of "// &
1240 : "the local grid (GAPW)", &
1241 9284 : usage="RADIAL_GRID 70", default_i_val=50)
1242 9284 : CALL section_add_keyword(section, keyword)
1243 9284 : CALL keyword_release(keyword)
1244 :
1245 : CALL keyword_create(keyword, __LOCATION__, name="MM_RADIUS", &
1246 : description="Defines the radius of the electrostatic multipole "// &
1247 : "of the atom in Fist. This radius applies to the charge, the "// &
1248 : "dipole and the quadrupole. When zero, the atom is treated as "// &
1249 : "a point multipole, otherwise it is treated as a Gaussian "// &
1250 : "charge distribution with the given radius: "// &
1251 : "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1252 : "a normalization constant. In the core-shell model, only the "// &
1253 : "shell is treated as a Gaussian and the core is always a point "// &
1254 : "charge.", &
1255 : usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
1256 9284 : unit_str="angstrom", n_var=1)
1257 9284 : CALL section_add_keyword(section, keyword)
1258 9284 : CALL keyword_release(keyword)
1259 :
1260 : CALL keyword_create(keyword, __LOCATION__, name="DFTB3_PARAM", &
1261 : description="The third order parameter (derivative of hardness) used in "// &
1262 : "diagonal DFTB3 correction.", &
1263 9284 : usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1264 9284 : CALL section_add_keyword(section, keyword)
1265 9284 : CALL keyword_release(keyword)
1266 :
1267 : CALL keyword_create(keyword, __LOCATION__, name="LMAX_DFTB", &
1268 : description="The maximum l-quantum number of the DFTB basis for this kind.", &
1269 9284 : usage="LMAX_DFTB 1", default_i_val=-1)
1270 9284 : CALL section_add_keyword(section, keyword)
1271 9284 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
1274 : description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1275 9284 : usage="MAO 4", default_i_val=-1)
1276 9284 : CALL section_add_keyword(section, keyword)
1277 9284 : CALL keyword_release(keyword)
1278 :
1279 : ! Logicals
1280 : CALL keyword_create(keyword, __LOCATION__, name="SE_P_ORBITALS_ON_H", &
1281 : description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1282 : " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1283 : " It is ignored in all other cases. ", &
1284 9284 : usage="SE_P_ORBITALS_ON_H", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1285 9284 : CALL section_add_keyword(section, keyword)
1286 9284 : CALL keyword_release(keyword)
1287 :
1288 : CALL keyword_create(keyword, __LOCATION__, name="GPW_TYPE", &
1289 : description="Force one type to be treated by the GPW scheme,"// &
1290 : " whatever are its primitives, even if the GAPW method is used", &
1291 9284 : usage="GPW_TYPE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1292 9284 : CALL section_add_keyword(section, keyword)
1293 9284 : CALL keyword_release(keyword)
1294 :
1295 : CALL keyword_create(keyword, __LOCATION__, &
1296 : name="GHOST", &
1297 : description="This keyword makes all atoms of this kind "// &
1298 : "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1299 : "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1300 : "or to have a non-interacting particle with BASIS_SET NONE", &
1301 : usage="GHOST", &
1302 : default_l_val=.FALSE., &
1303 9284 : lone_keyword_l_val=.TRUE.)
1304 9284 : CALL section_add_keyword(section, keyword)
1305 9284 : CALL keyword_release(keyword)
1306 :
1307 : CALL keyword_create(keyword, __LOCATION__, &
1308 : name="MONOVALENT", &
1309 : description="This keyword makes all atoms of this kind monovalent, i.e. with "// &
1310 : "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1311 : "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1312 : usage="MONOVALENT", &
1313 : default_l_val=.FALSE., &
1314 9284 : lone_keyword_l_val=.TRUE.)
1315 9284 : CALL section_add_keyword(section, keyword)
1316 9284 : CALL keyword_release(keyword)
1317 :
1318 : CALL keyword_create(keyword, __LOCATION__, &
1319 : name="FLOATING_BASIS_CENTER", &
1320 : description="This keyword makes all atoms of this kind "// &
1321 : "floating functions, i.e. without pseudo or nuclear charge"// &
1322 : " which are subject to a geometry optimization in the outer SCF.", &
1323 : usage="FLOATING_BASIS_CENTER", &
1324 : default_l_val=.FALSE., &
1325 9284 : lone_keyword_l_val=.TRUE.)
1326 9284 : CALL section_add_keyword(section, keyword)
1327 9284 : CALL keyword_release(keyword)
1328 :
1329 : CALL keyword_create(keyword, __LOCATION__, &
1330 : name="NO_OPTIMIZE", &
1331 : description="Skip optimization of this type (used in specific basis set or"// &
1332 : " potential optimization schemes)", &
1333 : usage="NO_OPTIMIZE", &
1334 : default_l_val=.FALSE., &
1335 9284 : lone_keyword_l_val=.TRUE.)
1336 9284 : CALL section_add_keyword(section, keyword)
1337 9284 : CALL keyword_release(keyword)
1338 :
1339 : CALL keyword_create(keyword, __LOCATION__, name="PAO_BASIS_SIZE", &
1340 : description="The block size used for the polarized atomic orbital basis. "// &
1341 : "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1342 : "below one will disables the PAO method for the given atomic kind. "// &
1343 9284 : "By default PAO is disbabled.", default_i_val=0)
1344 9284 : CALL section_add_keyword(section, keyword)
1345 9284 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="PAO_MODEL_FILE", type_of_var=lchar_t, &
1348 9284 : description="The filename of the PyTorch model for predicting PAO basis sets.")
1349 9284 : CALL section_add_keyword(section, keyword)
1350 9284 : CALL keyword_release(keyword)
1351 :
1352 9284 : NULLIFY (subsection)
1353 9284 : CALL create_pao_potential_section(subsection)
1354 9284 : CALL section_add_subsection(section, subsection)
1355 9284 : CALL section_release(subsection)
1356 :
1357 9284 : CALL create_pao_descriptor_section(subsection)
1358 9284 : CALL section_add_subsection(section, subsection)
1359 9284 : CALL section_release(subsection)
1360 :
1361 9284 : CALL create_basis_section(subsection)
1362 9284 : CALL section_add_subsection(section, subsection)
1363 9284 : CALL section_release(subsection)
1364 :
1365 9284 : CALL create_potential_section(subsection)
1366 9284 : CALL section_add_subsection(section, subsection)
1367 9284 : CALL section_release(subsection)
1368 :
1369 9284 : CALL create_kgpot_section(subsection)
1370 9284 : CALL section_add_subsection(section, subsection)
1371 9284 : CALL section_release(subsection)
1372 :
1373 9284 : CALL create_dft_plus_u_section(subsection)
1374 9284 : CALL section_add_subsection(section, subsection)
1375 9284 : CALL section_release(subsection)
1376 :
1377 9284 : CALL create_bs_section(subsection)
1378 9284 : CALL section_add_subsection(section, subsection)
1379 9284 : CALL section_release(subsection)
1380 :
1381 9284 : END SUBROUTINE create_kind_section
1382 :
1383 : ! **************************************************************************************************
1384 : !> \brief Creates the PAO_POTENTIAL section
1385 : !> \param section the section to create
1386 : !> \author Ole Schuett
1387 : ! **************************************************************************************************
1388 9284 : SUBROUTINE create_pao_potential_section(section)
1389 : TYPE(section_type), POINTER :: section
1390 :
1391 : TYPE(keyword_type), POINTER :: keyword
1392 :
1393 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1394 9284 : NULLIFY (keyword)
1395 :
1396 : CALL section_create(section, __LOCATION__, name="PAO_POTENTIAL", repeats=.TRUE., &
1397 9284 : description="Settings of the PAO potentials, which are atomic kind specific.")
1398 :
1399 : CALL keyword_create(keyword, __LOCATION__, name="MAXL", &
1400 : description="Maximum angular moment of the potential "// &
1401 9284 : "(must be an even number).", default_i_val=0)
1402 9284 : CALL section_add_keyword(section, keyword)
1403 9284 : CALL keyword_release(keyword)
1404 :
1405 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1406 : description="Exponent of the Gaussian potential term.", &
1407 9284 : default_r_val=1.0_dp)
1408 9284 : CALL section_add_keyword(section, keyword)
1409 9284 : CALL keyword_release(keyword)
1410 :
1411 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1412 : description="Weight of Gaussian potential term.", &
1413 9284 : default_r_val=1.0_dp)
1414 9284 : CALL section_add_keyword(section, keyword)
1415 9284 : CALL keyword_release(keyword)
1416 :
1417 : CALL keyword_create(keyword, __LOCATION__, name="MAX_PROJECTOR", &
1418 : description="Maximum angular moment of the potential's projectors. "// &
1419 9284 : "Used only by the GTH parametrization", default_i_val=2)
1420 9284 : CALL section_add_keyword(section, keyword)
1421 9284 : CALL keyword_release(keyword)
1422 :
1423 9284 : END SUBROUTINE create_pao_potential_section
1424 :
1425 : ! **************************************************************************************************
1426 : !> \brief Creates the PAO_DESCRIPTOR section
1427 : !> \param section the section to create
1428 : !> \author Ole Schuett
1429 : ! **************************************************************************************************
1430 9284 : SUBROUTINE create_pao_descriptor_section(section)
1431 : TYPE(section_type), POINTER :: section
1432 :
1433 : TYPE(keyword_type), POINTER :: keyword
1434 :
1435 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1436 9284 : NULLIFY (keyword)
1437 :
1438 : CALL section_create(section, __LOCATION__, name="PAO_DESCRIPTOR", repeats=.TRUE., &
1439 9284 : description="Settings of the PAO descriptor, which are atomic kind specific.")
1440 :
1441 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1442 : description="Exponent of the Gaussian potential term.", &
1443 9284 : default_r_val=1.0_dp)
1444 9284 : CALL section_add_keyword(section, keyword)
1445 9284 : CALL keyword_release(keyword)
1446 :
1447 : CALL keyword_create(keyword, __LOCATION__, name="SCREENING", &
1448 : description="Exponent of the Gaussian screening.", &
1449 9284 : default_r_val=0.2_dp)
1450 9284 : CALL section_add_keyword(section, keyword)
1451 9284 : CALL keyword_release(keyword)
1452 :
1453 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
1454 : description="Weight of Gaussian potential term.", &
1455 9284 : default_r_val=1.0_dp)
1456 9284 : CALL section_add_keyword(section, keyword)
1457 9284 : CALL keyword_release(keyword)
1458 :
1459 9284 : END SUBROUTINE create_pao_descriptor_section
1460 :
1461 : ! **************************************************************************************************
1462 : !> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1463 : !> different from default in initialization of the density matrix
1464 : !> it works only with GUESS ATOMIC
1465 : !> \param section ...
1466 : !> \date 05.08.2009
1467 : !> \author MI
1468 : !> \version 1.0
1469 : ! **************************************************************************************************
1470 9284 : SUBROUTINE create_bs_section(section)
1471 :
1472 : TYPE(section_type), POINTER :: section
1473 :
1474 : TYPE(keyword_type), POINTER :: keyword
1475 : TYPE(section_type), POINTER :: subsection
1476 :
1477 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1478 :
1479 : CALL section_create(section, __LOCATION__, &
1480 : name="BS", &
1481 : description="Define the required atomic orbital occupation "// &
1482 : "assigned in initialization of the density matrix, by adding or "// &
1483 : "subtracting electrons from specific angular momentum channels. "// &
1484 : "It works only with GUESS ATOMIC.", &
1485 : n_keywords=0, &
1486 : n_subsections=2, &
1487 9284 : repeats=.FALSE.)
1488 :
1489 9284 : NULLIFY (keyword, subsection)
1490 :
1491 : CALL keyword_create(keyword, __LOCATION__, &
1492 : name="_SECTION_PARAMETERS_", &
1493 : description="controls the activation of the BS section", &
1494 : usage="&BS ON", &
1495 : default_l_val=.FALSE., &
1496 9284 : lone_keyword_l_val=.TRUE.)
1497 9284 : CALL section_add_keyword(section, keyword)
1498 9284 : CALL keyword_release(keyword)
1499 :
1500 : CALL section_create(subsection, __LOCATION__, name="ALPHA", description="alpha spin", &
1501 : n_keywords=3, &
1502 : n_subsections=0, &
1503 9284 : repeats=.FALSE.)
1504 :
1505 : CALL keyword_create(keyword, __LOCATION__, &
1506 : name="NEL", &
1507 : description="Orbital ccupation change per angular momentum quantum number. "// &
1508 : "In unrestricted calculations applied to spin alpha.", &
1509 : repeats=.FALSE., &
1510 : n_var=-1, &
1511 : default_i_val=-1, &
1512 9284 : usage="NEL 2")
1513 9284 : CALL section_add_keyword(subsection, keyword)
1514 9284 : CALL keyword_release(keyword)
1515 :
1516 : CALL keyword_create(keyword, __LOCATION__, &
1517 : name="L", &
1518 : variants=["L"], &
1519 : description="Angular momentum quantum number of the "// &
1520 : "orbitals whose occupation is changed", &
1521 : repeats=.FALSE., &
1522 : n_var=-1, &
1523 : default_i_val=-1, &
1524 18568 : usage="L 2")
1525 9284 : CALL section_add_keyword(subsection, keyword)
1526 9284 : CALL keyword_release(keyword)
1527 :
1528 : CALL keyword_create(keyword, __LOCATION__, &
1529 : name="N", &
1530 : variants=["N"], &
1531 : description="Principal quantum number of the "// &
1532 : "orbitals whose occupation is changed. "// &
1533 : "Default is the first not occupied", &
1534 : repeats=.FALSE., &
1535 : n_var=-1, &
1536 : default_i_val=0, &
1537 18568 : usage="N 2")
1538 9284 : CALL section_add_keyword(subsection, keyword)
1539 9284 : CALL keyword_release(keyword)
1540 9284 : CALL section_add_subsection(section, subsection)
1541 9284 : CALL section_release(subsection)
1542 :
1543 : CALL section_create(subsection, __LOCATION__, name="BETA", description="beta spin", &
1544 : n_keywords=3, &
1545 : n_subsections=0, &
1546 9284 : repeats=.FALSE.)
1547 :
1548 : CALL keyword_create(keyword, __LOCATION__, &
1549 : name="NEL", &
1550 : description="Orbital ccupation change per angular momentum quantum number. "// &
1551 : "Applied to spin beta and active only in unrestricted calculations.", &
1552 : repeats=.FALSE., &
1553 : n_var=-1, &
1554 : default_i_val=-1, &
1555 9284 : usage="NEL 2")
1556 9284 : CALL section_add_keyword(subsection, keyword)
1557 9284 : CALL keyword_release(keyword)
1558 :
1559 : CALL keyword_create(keyword, __LOCATION__, &
1560 : name="L", &
1561 : description="Angular momentum quantum number of the "// &
1562 : "orbitals of beta spin whose occupation is changed. "// &
1563 : "Active only for unrestricted calculations", &
1564 : repeats=.FALSE., &
1565 : n_var=-1, &
1566 : default_i_val=-1, &
1567 9284 : usage="L 2")
1568 9284 : CALL section_add_keyword(subsection, keyword)
1569 9284 : CALL keyword_release(keyword)
1570 :
1571 : CALL keyword_create(keyword, __LOCATION__, &
1572 : name="N", &
1573 : description="Principal quantum number of the "// &
1574 : "orbitals of beta spin whose occupation is changed. "// &
1575 : "Default is the first not occupied. "// &
1576 : "Active only for unrestricted calculations", &
1577 : repeats=.FALSE., &
1578 : n_var=-1, &
1579 : default_i_val=0, &
1580 9284 : usage="N 2")
1581 9284 : CALL section_add_keyword(subsection, keyword)
1582 9284 : CALL keyword_release(keyword)
1583 :
1584 9284 : CALL section_add_subsection(section, subsection)
1585 9284 : CALL section_release(subsection)
1586 :
1587 9284 : END SUBROUTINE create_bs_section
1588 :
1589 : ! **************************************************************************************************
1590 : !> \brief Create the topology section for FIST.. and the base is running running...
1591 : !> Contains all information regarding topology to be read in input file..
1592 : !> \param section the section to create
1593 : !> \author teo
1594 : ! **************************************************************************************************
1595 9284 : SUBROUTINE create_topology_section(section)
1596 : TYPE(section_type), POINTER :: section
1597 :
1598 : TYPE(keyword_type), POINTER :: keyword
1599 : TYPE(section_type), POINTER :: print_key, subsection
1600 :
1601 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1602 : CALL section_create(section, __LOCATION__, name="TOPOLOGY", &
1603 : description="Section specifying information regarding how to handle the topology"// &
1604 : " for classical runs.", &
1605 9284 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1606 :
1607 9284 : NULLIFY (keyword, print_key)
1608 : ! Logical
1609 : CALL keyword_create(keyword, __LOCATION__, name="USE_ELEMENT_AS_KIND", &
1610 : description="Kinds are generated according to the element name."// &
1611 : " Default=True for SE and TB methods.", &
1612 : usage="USE_ELEMENT_AS_KIND logical", &
1613 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1614 9284 : CALL section_add_keyword(section, keyword)
1615 9284 : CALL keyword_release(keyword)
1616 :
1617 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1618 : variants=["CHARGE_O"], &
1619 : description="Read MM charges from the OCCUP field of PDB file.", &
1620 : usage="CHARGE_OCCUP logical", &
1621 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1622 9284 : CALL section_add_keyword(section, keyword)
1623 9284 : CALL keyword_release(keyword)
1624 :
1625 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1626 : variants=["CHARGE_B"], &
1627 : description="Read MM charges from the BETA field of PDB file.", &
1628 : usage="CHARGE_BETA logical", &
1629 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1630 9284 : CALL section_add_keyword(section, keyword)
1631 9284 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1634 : description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1635 : " No limitations of number of digits.", &
1636 : usage="CHARGE_EXTENDED logical", &
1637 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1638 9284 : CALL section_add_keyword(section, keyword)
1639 9284 : CALL keyword_release(keyword)
1640 :
1641 : CALL keyword_create(keyword, __LOCATION__, name="PARA_RES", &
1642 : description="For a protein, each residue is now considered a molecule", &
1643 : usage="PARA_RES logical", &
1644 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1645 9284 : CALL section_add_keyword(section, keyword)
1646 9284 : CALL keyword_release(keyword)
1647 :
1648 : CALL keyword_create(keyword, __LOCATION__, name="MOL_CHECK", &
1649 : description="Check molecules have the same number of atom and names.", &
1650 : usage="MOL_CHECK logical", &
1651 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1652 9284 : CALL section_add_keyword(section, keyword)
1653 9284 : CALL keyword_release(keyword)
1654 :
1655 : CALL keyword_create(keyword, __LOCATION__, name="USE_G96_VELOCITY", &
1656 : description="Use the velocities in the G96 coordinate files as the starting velocity", &
1657 : usage="USE_G96_VELOCITY logical", &
1658 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1659 9284 : CALL section_add_keyword(section, keyword)
1660 9284 : CALL keyword_release(keyword)
1661 :
1662 : ! Character
1663 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
1664 : variants=s2a("COORD_FILE"), &
1665 : description="Specifies the filename that contains coordinates.", &
1666 9284 : usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1667 9284 : CALL section_add_keyword(section, keyword)
1668 9284 : CALL keyword_release(keyword)
1669 :
1670 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_FORMAT", &
1671 : variants=s2a("COORDINATE"), &
1672 : description="Set up the way in which coordinates will be read.", &
1673 : usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1674 : enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1675 : enum_i_vals=[do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1676 : do_coord_cif, do_coord_xtl, do_coord_cp2k], &
1677 : enum_desc=s2a( &
1678 : "Coordinates read in the &COORD section of the input file", &
1679 : "Coordinates provided through a PDB file format", &
1680 : "Coordinates provided through an XYZ file format", &
1681 : "Coordinates provided through a GROMOS96 file format", &
1682 : "Coordinates provided through an AMBER file format", &
1683 : "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1684 : "Coordinates provided through a XTL (MSI native) file format", &
1685 : "Read the coordinates in CP2K &COORD section format from an external file. "// &
1686 : "NOTE: This file will be overwritten with the latest coordinates."), &
1687 9284 : default_i_val=do_coord_off)
1688 9284 : CALL section_add_keyword(section, keyword)
1689 9284 : CALL keyword_release(keyword)
1690 :
1691 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_ATOMS", &
1692 : variants=s2a("NATOMS", "NATOM"), &
1693 : description="Optionally define the number of atoms read from an external file "// &
1694 : "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1695 : repeats=.FALSE., &
1696 : n_var=1, &
1697 : type_of_var=integer_t, &
1698 : default_i_val=-1, &
1699 9284 : usage="NATOMS 768000")
1700 9284 : CALL section_add_keyword(section, keyword)
1701 9284 : CALL keyword_release(keyword)
1702 :
1703 9284 : CALL connectivity_framework(section, do_conn_generate)
1704 :
1705 : CALL keyword_create(keyword, __LOCATION__, name="DISABLE_EXCLUSION_LISTS", &
1706 : description="Do not build any exclusion lists.", &
1707 : usage="DISABLE_EXCLUSION_LISTS", &
1708 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1709 9284 : CALL section_add_keyword(section, keyword)
1710 9284 : CALL keyword_release(keyword)
1711 :
1712 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_VDW", &
1713 : description="Specifies which kind of Van der Waals interaction to skip.", &
1714 : usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1715 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1716 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1717 9284 : default_i_val=do_skip_13)
1718 9284 : CALL section_add_keyword(section, keyword)
1719 9284 : CALL keyword_release(keyword)
1720 :
1721 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_EI", &
1722 : description="Specifies which kind of Electrostatic interaction to skip.", &
1723 : usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1724 : enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1725 : enum_i_vals=[do_skip_11, do_skip_12, do_skip_13, do_skip_14], &
1726 9284 : default_i_val=do_skip_13)
1727 9284 : CALL section_add_keyword(section, keyword)
1728 9284 : CALL keyword_release(keyword)
1729 :
1730 : CALL keyword_create(keyword, __LOCATION__, name="AUTOGEN_EXCLUDE_LISTS", &
1731 : description="When True, the exclude lists are solely based on"// &
1732 : " the bond data in the topology. The (minimal)"// &
1733 : " number of bonds between two atoms is used to"// &
1734 : " determine if the atom pair is added to an"// &
1735 : " exclusion list. When False, 1-2 exclusion is based"// &
1736 : " on bonds in the topology, 1-3 exclusion is based"// &
1737 : " on bonds and bends in the topology, 1-4 exclusion"// &
1738 : " is based on bonds, bends and dihedrals in the"// &
1739 : " topology. This implies that a missing dihedral in"// &
1740 : " the topology will cause the corresponding 1-4 pair"// &
1741 : " not to be in the exclusion list, in case 1-4"// &
1742 : " exclusion is requested for VDW or EI interactions.", &
1743 : usage="AUTOGEN_EXCLUDE_LISTS logical", &
1744 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1745 9284 : CALL section_add_keyword(section, keyword)
1746 9284 : CALL keyword_release(keyword)
1747 :
1748 : CALL keyword_create( &
1749 : keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
1750 : description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1751 : "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1752 : "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1753 : "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1754 9284 : n_var=3, default_i_vals=[1, 1, 1], repeats=.FALSE.)
1755 9284 : CALL section_add_keyword(section, keyword)
1756 9284 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PROGRESSION_FACTOR", &
1759 : description="This keyword is quite technical and should normally not be changed by the user. It "// &
1760 : "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1761 : "memory used once the topology is built.", &
1762 9284 : n_var=1, default_r_val=1.2_dp, repeats=.FALSE.)
1763 9284 : CALL section_add_keyword(section, keyword)
1764 9284 : CALL keyword_release(keyword)
1765 :
1766 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PDB", &
1767 : description="controls the dumping of the PDB at the starting geometry", &
1768 9284 : print_level=debug_print_level, filename="dump")
1769 9284 : CALL section_add_subsection(section, print_key)
1770 :
1771 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
1772 : variants=["CHARGE_O"], &
1773 : description="Write the MM charges to the OCCUP field of the PDB file", &
1774 : usage="CHARGE_OCCUP logical", &
1775 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1776 9284 : CALL section_add_keyword(print_key, keyword)
1777 9284 : CALL keyword_release(keyword)
1778 :
1779 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
1780 : variants=["CHARGE_B"], &
1781 : description="Write the MM charges to the BETA field of the PDB file", &
1782 : usage="CHARGE_BETA logical", &
1783 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1784 9284 : CALL section_add_keyword(print_key, keyword)
1785 9284 : CALL keyword_release(keyword)
1786 :
1787 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
1788 : description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1789 : usage="CHARGE_EXTENDED logical", &
1790 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1791 9284 : CALL section_add_keyword(print_key, keyword)
1792 9284 : CALL keyword_release(keyword)
1793 :
1794 9284 : CALL section_release(print_key)
1795 :
1796 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PSF", &
1797 : description="controls the dumping of the PSF connectivity", &
1798 9284 : print_level=debug_print_level, filename="dump")
1799 9284 : CALL section_add_subsection(section, print_key)
1800 9284 : CALL section_release(print_key)
1801 :
1802 9284 : NULLIFY (subsection)
1803 9284 : CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1804 9284 : CALL section_add_subsection(section, subsection)
1805 9284 : CALL section_release(subsection)
1806 :
1807 9284 : CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1808 9284 : CALL section_add_subsection(section, subsection)
1809 9284 : CALL section_release(subsection)
1810 :
1811 9284 : CALL create_center_section(subsection)
1812 9284 : CALL section_add_subsection(section, subsection)
1813 9284 : CALL section_release(subsection)
1814 :
1815 9284 : CALL create_generate_section(subsection)
1816 9284 : CALL section_add_subsection(section, subsection)
1817 9284 : CALL section_release(subsection)
1818 :
1819 9284 : CALL create_molset_section(subsection)
1820 9284 : CALL section_add_subsection(section, subsection)
1821 9284 : CALL section_release(subsection)
1822 :
1823 9284 : END SUBROUTINE create_topology_section
1824 :
1825 : ! **************************************************************************************************
1826 : !> \brief Setup a list of fine exclusion elements
1827 : !> \param section the section to create
1828 : !> \param header ...
1829 : !> \author Teodoro Laino [tlaino] - 12.2009
1830 : ! **************************************************************************************************
1831 18568 : SUBROUTINE create_exclude_list_section(section, header)
1832 : TYPE(section_type), POINTER :: section
1833 : CHARACTER(LEN=*), INTENT(IN) :: header
1834 :
1835 : TYPE(keyword_type), POINTER :: keyword
1836 :
1837 18568 : CPASSERT(.NOT. ASSOCIATED(section))
1838 18568 : NULLIFY (keyword)
1839 : CALL section_create(section, __LOCATION__, TRIM(header), &
1840 : description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1841 : "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1842 : "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1843 : "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1844 : "interactions. ", &
1845 18568 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1846 :
1847 : CALL keyword_create(keyword, __LOCATION__, name="BOND", &
1848 : description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1849 : usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1850 18568 : n_var=2)
1851 18568 : CALL section_add_keyword(section, keyword)
1852 18568 : CALL keyword_release(keyword)
1853 18568 : END SUBROUTINE create_exclude_list_section
1854 :
1855 : ! **************************************************************************************************
1856 : !> \brief Specify keywords used to center molecule in the box
1857 : !> \param section the section to create
1858 : !> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1859 : ! **************************************************************************************************
1860 9284 : SUBROUTINE create_center_section(section)
1861 : TYPE(section_type), POINTER :: section
1862 :
1863 : TYPE(keyword_type), POINTER :: keyword
1864 :
1865 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1866 9284 : NULLIFY (keyword)
1867 : CALL section_create(section, __LOCATION__, "CENTER_COORDINATES", &
1868 : description="Allows centering the coordinates of the system in the box. "// &
1869 : "The centering point can be defined by the user.", &
1870 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1871 :
1872 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1873 : description="Controls the activation of the centering method", &
1874 : usage="&CENTER_COORDINATES T", &
1875 : default_l_val=.FALSE., &
1876 9284 : lone_keyword_l_val=.TRUE.)
1877 9284 : CALL section_add_keyword(section, keyword)
1878 9284 : CALL keyword_release(keyword)
1879 :
1880 : CALL keyword_create(keyword, __LOCATION__, name="CENTER_POINT", &
1881 : description="Specify the point used for centering the coordinates. Default is to "// &
1882 : "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1883 9284 : repeats=.FALSE.)
1884 9284 : CALL section_add_keyword(section, keyword)
1885 9284 : CALL keyword_release(keyword)
1886 9284 : END SUBROUTINE create_center_section
1887 :
1888 : ! **************************************************************************************************
1889 : !> \brief Specify keywords used to setup several molecules with few connectivity files
1890 : !> \param section the section to create
1891 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1892 : ! **************************************************************************************************
1893 9284 : SUBROUTINE create_molset_section(section)
1894 : TYPE(section_type), POINTER :: section
1895 :
1896 : TYPE(keyword_type), POINTER :: keyword
1897 : TYPE(section_type), POINTER :: subsection, subsubsection
1898 :
1899 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1900 9284 : NULLIFY (keyword, subsection, subsubsection)
1901 : CALL section_create(section, __LOCATION__, name="MOL_SET", &
1902 : description="Specify the connectivity of a full system specifying the connectivity"// &
1903 : " of the fragments of the system.", &
1904 9284 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1905 :
1906 : ! MOLECULES
1907 : CALL section_create(subsection, __LOCATION__, name="MOLECULE", &
1908 : description="Specify information about the connectivity of single molecules", &
1909 9284 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1910 :
1911 : CALL keyword_create(keyword, __LOCATION__, name="NMOL", &
1912 : description="number of molecules ", &
1913 9284 : usage="NMOL {integer}", default_i_val=1)
1914 9284 : CALL section_add_keyword(subsection, keyword)
1915 9284 : CALL keyword_release(keyword)
1916 :
1917 9284 : CALL connectivity_framework(subsection, do_conn_psf)
1918 9284 : CALL section_add_subsection(section, subsection)
1919 9284 : CALL section_release(subsection)
1920 :
1921 : ! MERGE MOLECULES
1922 : CALL section_create(subsection, __LOCATION__, name="MERGE_MOLECULES", &
1923 : description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
1924 : " between the two or more molecules defined with independent connectivity.", &
1925 9284 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1926 :
1927 : CALL section_create(subsubsection, __LOCATION__, name="bonds", &
1928 9284 : description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.FALSE.)
1929 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1930 : description="Two integer indexes per line defining the new bond."// &
1931 : " Indexes must be relative to the full system and not to the single molecules", &
1932 : repeats=.TRUE., &
1933 9284 : usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
1934 9284 : CALL section_add_keyword(subsubsection, keyword)
1935 9284 : CALL keyword_release(keyword)
1936 9284 : CALL section_add_subsection(subsection, subsubsection)
1937 9284 : CALL section_release(subsubsection)
1938 :
1939 : CALL section_create(subsubsection, __LOCATION__, name="angles", &
1940 : description="Defines new angles", n_keywords=2, n_subsections=0, &
1941 9284 : repeats=.FALSE.)
1942 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1943 : description="Three integer indexes per line defining the new angle"// &
1944 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1945 9284 : usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
1946 9284 : CALL section_add_keyword(subsubsection, keyword)
1947 9284 : CALL keyword_release(keyword)
1948 9284 : CALL section_add_subsection(subsection, subsubsection)
1949 9284 : CALL section_release(subsubsection)
1950 :
1951 : CALL section_create(subsubsection, __LOCATION__, name="torsions", &
1952 : description="Defines new torsions", n_keywords=2, n_subsections=0, &
1953 9284 : repeats=.FALSE.)
1954 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1955 : description="Four integer indexes per line defining the new torsion"// &
1956 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1957 9284 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1958 9284 : CALL section_add_keyword(subsubsection, keyword)
1959 9284 : CALL keyword_release(keyword)
1960 9284 : CALL section_add_subsection(subsection, subsubsection)
1961 9284 : CALL section_release(subsubsection)
1962 :
1963 : CALL section_create(subsubsection, __LOCATION__, name="impropers", &
1964 : description="Defines new impropers", n_keywords=2, n_subsections=0, &
1965 9284 : repeats=.FALSE.)
1966 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1967 : description="Four integer indexes per line defining the new improper"// &
1968 : " Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
1969 9284 : usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1970 9284 : CALL section_add_keyword(subsubsection, keyword)
1971 9284 : CALL keyword_release(keyword)
1972 9284 : CALL section_add_subsection(subsection, subsubsection)
1973 9284 : CALL section_release(subsubsection)
1974 :
1975 9284 : CALL section_add_subsection(section, subsection)
1976 9284 : CALL section_release(subsection)
1977 :
1978 9284 : END SUBROUTINE create_molset_section
1979 :
1980 : ! **************************************************************************************************
1981 : !> \brief Specify keywords used to generate connectivity
1982 : !> \param section the section to create
1983 : !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1984 : ! **************************************************************************************************
1985 9284 : SUBROUTINE create_generate_section(section)
1986 : TYPE(section_type), POINTER :: section
1987 :
1988 : TYPE(keyword_type), POINTER :: keyword
1989 : TYPE(section_type), POINTER :: subsection
1990 :
1991 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1992 9284 : NULLIFY (keyword, subsection)
1993 : CALL section_create(section, __LOCATION__, name="GENERATE", &
1994 : description="Setup of keywords controlling the generation of the connectivity", &
1995 9284 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1996 :
1997 : CALL keyword_create(keyword, __LOCATION__, name="REORDER", &
1998 : description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
1999 : usage="REORDER <LOGICAL>", &
2000 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2001 9284 : CALL section_add_keyword(section, keyword)
2002 9284 : CALL keyword_release(keyword)
2003 :
2004 : CALL keyword_create(keyword, __LOCATION__, name="CREATE_MOLECULES", &
2005 : description="Create molecules names and definition. Can be used to override the"// &
2006 : " molecules specifications of a possible input connectivity or to create molecules"// &
2007 : " specifications for file types as XYZ, missing of molecules definitions.", &
2008 : usage="CREATE_MOLECULES <LOGICAL>", &
2009 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2010 9284 : CALL section_add_keyword(section, keyword)
2011 9284 : CALL keyword_release(keyword)
2012 :
2013 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM", &
2014 : description="Used in conjunction with BONDPARM_FACTOR to "// &
2015 : "help determine wheather there is bonding "// &
2016 : "between two atoms based on a distance criteria. "// &
2017 : "Can use covalent radii information or VDW radii information", &
2018 : usage="BONDPARM (COVALENT||VDW)", &
2019 : enum_c_vals=s2a("COVALENT", "VDW"), &
2020 : enum_i_vals=[do_bondparm_covalent, do_bondparm_vdw], &
2021 9284 : default_i_val=do_bondparm_covalent)
2022 9284 : CALL section_add_keyword(section, keyword)
2023 9284 : CALL keyword_release(keyword)
2024 :
2025 : CALL keyword_create(keyword, __LOCATION__, name="BONDPARM_FACTOR", &
2026 : description="Used in conjunction with BONDPARM to help "// &
2027 : "determine wheather there is bonding between "// &
2028 : "two atoms based on a distance criteria.", &
2029 9284 : usage="bondparm_factor {real}", default_r_val=1.1_dp)
2030 9284 : CALL section_add_keyword(section, keyword)
2031 9284 : CALL keyword_release(keyword)
2032 :
2033 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MAX", &
2034 : description="Maximum distance to generate neighbor lists to build connectivity", &
2035 : usage="BONDLENGTH_MAX <real>", &
2036 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2037 9284 : unit_str="angstrom")
2038 9284 : CALL section_add_keyword(section, keyword)
2039 9284 : CALL keyword_release(keyword)
2040 :
2041 : CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MIN", &
2042 : description="Minimum distance to generate neighbor lists to build connectivity", &
2043 : usage="BONDLENGTH_MIN <real>", &
2044 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2045 9284 : unit_str="angstrom")
2046 9284 : CALL section_add_keyword(section, keyword)
2047 9284 : CALL keyword_release(keyword)
2048 :
2049 : ! BONDS
2050 : CALL section_create(subsection, __LOCATION__, name="BOND", &
2051 : description="Section used to add/remove bonds in the connectivity."// &
2052 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2053 9284 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2054 :
2055 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2056 : description="controls the activation of the bond", &
2057 : usage="&BOND (ADD|REMOVE)", &
2058 : enum_c_vals=s2a("ADD", "REMOVE"), &
2059 : enum_i_vals=[do_add, do_remove], &
2060 9284 : default_i_val=do_add)
2061 9284 : CALL section_add_keyword(subsection, keyword)
2062 9284 : CALL keyword_release(keyword)
2063 :
2064 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2065 : description="Specifies two atomic index united by a covalent bond", &
2066 : usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2067 9284 : repeats=.TRUE.)
2068 9284 : CALL section_add_keyword(subsection, keyword)
2069 9284 : CALL keyword_release(keyword)
2070 :
2071 9284 : CALL section_add_subsection(section, subsection)
2072 9284 : CALL section_release(subsection)
2073 :
2074 : ! ANGLES
2075 : CALL section_create(subsection, __LOCATION__, name="ANGLE", &
2076 : description="Section used to add/remove angles in the connectivity."// &
2077 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2078 9284 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2079 :
2080 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2081 : description="controls the activation of the bond", &
2082 : usage="&ANGLE (ADD|REMOVE)", &
2083 : enum_c_vals=s2a("ADD", "REMOVE"), &
2084 : enum_i_vals=[do_add, do_remove], &
2085 9284 : default_i_val=do_add)
2086 9284 : CALL section_add_keyword(subsection, keyword)
2087 9284 : CALL keyword_release(keyword)
2088 :
2089 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2090 : description="Specifies two atomic index united by a covalent bond", &
2091 : usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2092 9284 : repeats=.TRUE.)
2093 9284 : CALL section_add_keyword(subsection, keyword)
2094 9284 : CALL keyword_release(keyword)
2095 :
2096 9284 : CALL section_add_subsection(section, subsection)
2097 9284 : CALL section_release(subsection)
2098 :
2099 : ! TORSIONS
2100 : CALL section_create(subsection, __LOCATION__, name="TORSION", &
2101 : description="Section used to add/remove torsion in the connectivity."// &
2102 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2103 9284 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2104 :
2105 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2106 : description="controls the activation of the bond", &
2107 : usage="&TORSION (ADD|REMOVE)", &
2108 : enum_c_vals=s2a("ADD", "REMOVE"), &
2109 : enum_i_vals=[do_add, do_remove], &
2110 9284 : default_i_val=do_add)
2111 9284 : CALL section_add_keyword(subsection, keyword)
2112 9284 : CALL keyword_release(keyword)
2113 :
2114 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2115 : description="Specifies two atomic index united by a covalent bond", &
2116 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2117 9284 : repeats=.TRUE.)
2118 9284 : CALL section_add_keyword(subsection, keyword)
2119 9284 : CALL keyword_release(keyword)
2120 :
2121 9284 : CALL section_add_subsection(section, subsection)
2122 9284 : CALL section_release(subsection)
2123 :
2124 : ! IMPROPERS
2125 : CALL section_create(subsection, __LOCATION__, name="IMPROPER", &
2126 : description="Section used to add/remove improper in the connectivity."// &
2127 : " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2128 9284 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2129 :
2130 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2131 : description="controls the activation of the bond", &
2132 : usage="&IMPROPER (ADD|REMOVE)", &
2133 : enum_c_vals=s2a("ADD", "REMOVE"), &
2134 : enum_i_vals=[do_add, do_remove], &
2135 9284 : default_i_val=do_add)
2136 9284 : CALL section_add_keyword(subsection, keyword)
2137 9284 : CALL keyword_release(keyword)
2138 :
2139 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2140 : description="Specifies two atomic index united by a covalent bond", &
2141 : usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2142 9284 : repeats=.TRUE.)
2143 9284 : CALL section_add_keyword(subsection, keyword)
2144 9284 : CALL keyword_release(keyword)
2145 :
2146 9284 : CALL section_add_subsection(section, subsection)
2147 9284 : CALL section_release(subsection)
2148 :
2149 : ! ISOLATED ATOMS
2150 : CALL section_create(subsection, __LOCATION__, name="ISOLATED_ATOMS", &
2151 : description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2152 9284 : "ions in solution.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
2153 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2154 : description="Specifies a list of atomic indexes of the isolated ion", &
2155 : usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2156 9284 : repeats=.TRUE.)
2157 9284 : CALL section_add_keyword(subsection, keyword)
2158 9284 : CALL keyword_release(keyword)
2159 :
2160 9284 : CALL section_add_subsection(section, subsection)
2161 9284 : CALL section_release(subsection)
2162 :
2163 : ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2164 9284 : CALL create_neighbor_lists_section(subsection)
2165 9284 : CALL section_add_subsection(section, subsection)
2166 9284 : CALL section_release(subsection)
2167 :
2168 9284 : CALL create_gen_print_section(subsection)
2169 9284 : CALL section_add_subsection(section, subsection)
2170 9284 : CALL section_release(subsection)
2171 :
2172 9284 : END SUBROUTINE create_generate_section
2173 :
2174 : ! **************************************************************************************************
2175 : !> \brief Create the print gen section
2176 : !> \param section the section to create
2177 : !> \author teo
2178 : ! **************************************************************************************************
2179 9284 : SUBROUTINE create_gen_print_section(section)
2180 : TYPE(section_type), POINTER :: section
2181 :
2182 : TYPE(section_type), POINTER :: print_key
2183 :
2184 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2185 : CALL section_create(section, __LOCATION__, name="print", &
2186 : description="Section of possible print options in GENERATE code.", &
2187 9284 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2188 :
2189 9284 : NULLIFY (print_key)
2190 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
2191 : description="Activates the printing of the neighbor lists used"// &
2192 : " for generating the connectivity.", print_level=high_print_level, &
2193 9284 : filename="", unit_str="angstrom")
2194 9284 : CALL section_add_subsection(section, print_key)
2195 9284 : CALL section_release(print_key)
2196 :
2197 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
2198 : description="Activates the printing of the subcells used for the "// &
2199 : "generation of neighbor lists for connectivity.", &
2200 9284 : print_level=high_print_level, filename="__STD_OUT__")
2201 9284 : CALL section_add_subsection(section, print_key)
2202 9284 : CALL section_release(print_key)
2203 :
2204 9284 : END SUBROUTINE create_gen_print_section
2205 :
2206 : ! **************************************************************************************************
2207 : !> \brief Specify keywords used to define connectivity
2208 : !> \param section the section to create
2209 : !> \param default ...
2210 : !> \author teo
2211 : ! **************************************************************************************************
2212 18568 : SUBROUTINE connectivity_framework(section, default)
2213 : TYPE(section_type), POINTER :: section
2214 : INTEGER, INTENT(IN) :: default
2215 :
2216 : TYPE(keyword_type), POINTER :: keyword
2217 :
2218 18568 : CPASSERT(ASSOCIATED(section))
2219 18568 : NULLIFY (keyword)
2220 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_NAME", &
2221 : variants=["CONN_FILE"], &
2222 : description="Specifies the filename that contains the molecular connectivity.", &
2223 37136 : usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2224 18568 : CALL section_add_keyword(section, keyword)
2225 18568 : CALL keyword_release(keyword)
2226 :
2227 : CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_FORMAT", &
2228 : variants=["CONNECTIVITY"], &
2229 : description="Ways to determine and generate a molecules. "// &
2230 : "Default is to use GENERATE", &
2231 : usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2232 : enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2233 : enum_i_vals=[do_conn_psf, &
2234 : do_conn_psf_u, &
2235 : do_conn_mol_set, &
2236 : do_conn_generate, &
2237 : do_conn_off, &
2238 : do_conn_g87, &
2239 : do_conn_g96, &
2240 : do_conn_amb7, &
2241 : do_conn_user], &
2242 : enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2243 : " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2244 : "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2245 : "Use multiple PSF (for now...) files to generate the whole system.", &
2246 : "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2247 : "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2248 : "Use GROMOS G87 topology file.", &
2249 : "Use GROMOS G96 topology file.", &
2250 : "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2251 : "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2252 : "the COORD section. This option can be handy for the definition of molecules with QS "// &
2253 : "or to save memory in the case of very large systems (use PARA_RES off)."), &
2254 37136 : default_i_val=default)
2255 18568 : CALL section_add_keyword(section, keyword)
2256 18568 : CALL keyword_release(keyword)
2257 18568 : END SUBROUTINE connectivity_framework
2258 :
2259 : ! **************************************************************************************************
2260 : !> \brief Create CP2K input section for the DFT+U method parameters
2261 : !> \param section ...
2262 : !> \date 01.11.2007
2263 : !> \author Matthias Krack (MK)
2264 : !> \version 1.0
2265 : ! **************************************************************************************************
2266 9284 : SUBROUTINE create_dft_plus_u_section(section)
2267 :
2268 : TYPE(section_type), POINTER :: section
2269 :
2270 : TYPE(keyword_type), POINTER :: keyword
2271 : TYPE(section_type), POINTER :: subsection
2272 :
2273 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2274 :
2275 : CALL section_create(section, __LOCATION__, &
2276 : name="DFT_PLUS_U", &
2277 : description="Define the parameters for a DFT+U run", &
2278 : n_keywords=3, &
2279 : n_subsections=1, &
2280 9284 : repeats=.FALSE.)
2281 9284 : NULLIFY (keyword)
2282 :
2283 : CALL keyword_create(keyword, __LOCATION__, &
2284 : name="_SECTION_PARAMETERS_", &
2285 : description="Controls the activation of the DFT+U section", &
2286 : usage="&DFT_PLUS_U ON", &
2287 : default_l_val=.FALSE., &
2288 9284 : lone_keyword_l_val=.TRUE.)
2289 9284 : CALL section_add_keyword(section, keyword)
2290 9284 : CALL keyword_release(keyword)
2291 :
2292 : CALL keyword_create(keyword, __LOCATION__, &
2293 : name="L", &
2294 : description="Angular momentum quantum number of the "// &
2295 : "orbitals to which the correction is applied", &
2296 : repeats=.FALSE., &
2297 : n_var=1, &
2298 : type_of_var=integer_t, &
2299 : default_i_val=-1, &
2300 9284 : usage="L 2")
2301 9284 : CALL section_add_keyword(section, keyword)
2302 9284 : CALL keyword_release(keyword)
2303 :
2304 : CALL keyword_create(keyword, __LOCATION__, &
2305 : name="U_MINUS_J", &
2306 : variants=["U_EFF"], &
2307 : description="Effective parameter U(eff) = U - J", &
2308 : repeats=.FALSE., &
2309 : n_var=1, &
2310 : type_of_var=real_t, &
2311 : default_r_val=0.0_dp, &
2312 : unit_str="au_e", &
2313 18568 : usage="U_MINUS_J [eV] 1.4")
2314 9284 : CALL section_add_keyword(section, keyword)
2315 9284 : CALL keyword_release(keyword)
2316 :
2317 : CALL keyword_create(keyword, __LOCATION__, &
2318 : name="N", &
2319 : description="principal quantum number of the "// &
2320 : "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2321 : repeats=.FALSE., &
2322 : n_var=1, &
2323 : type_of_var=integer_t, &
2324 : default_i_val=-1, &
2325 9284 : usage="N 2")
2326 9284 : CALL section_add_keyword(section, keyword)
2327 9284 : CALL keyword_release(keyword)
2328 :
2329 : CALL keyword_create(keyword, __LOCATION__, &
2330 : name="U", &
2331 : description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2332 : repeats=.FALSE., &
2333 : n_var=1, &
2334 : type_of_var=real_t, &
2335 : default_r_val=0.0_dp, &
2336 : unit_str="au_e", &
2337 9284 : usage="U [eV] 1.4")
2338 9284 : CALL section_add_keyword(section, keyword)
2339 9284 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, &
2342 : name="J", &
2343 : description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2344 : repeats=.FALSE., &
2345 : n_var=1, &
2346 : type_of_var=real_t, &
2347 : default_r_val=0.0_dp, &
2348 : unit_str="au_e", &
2349 9284 : usage="J [eV] 1.4")
2350 9284 : CALL section_add_keyword(section, keyword)
2351 9284 : CALL keyword_release(keyword)
2352 :
2353 : CALL keyword_create(keyword, __LOCATION__, &
2354 : name="alpha", &
2355 : description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2356 : repeats=.FALSE., &
2357 : n_var=1, &
2358 : type_of_var=real_t, &
2359 : default_r_val=0.0_dp, &
2360 : unit_str="au_e", &
2361 9284 : usage="alpha [eV] 1.4")
2362 9284 : CALL section_add_keyword(section, keyword)
2363 9284 : CALL keyword_release(keyword)
2364 :
2365 : CALL keyword_create(keyword, __LOCATION__, &
2366 : name="beta", &
2367 : description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2368 : repeats=.FALSE., &
2369 : n_var=1, &
2370 : type_of_var=real_t, &
2371 : default_r_val=0.0_dp, &
2372 : unit_str="au_e", &
2373 9284 : usage="beta [eV] 1.4")
2374 9284 : CALL section_add_keyword(section, keyword)
2375 9284 : CALL keyword_release(keyword)
2376 :
2377 : CALL keyword_create(keyword, __LOCATION__, &
2378 : name="J0", &
2379 : description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2380 : repeats=.FALSE., &
2381 : n_var=1, &
2382 : type_of_var=real_t, &
2383 : default_r_val=0.0_dp, &
2384 : unit_str="au_e", &
2385 9284 : usage="J0 [eV] 1.4")
2386 9284 : CALL section_add_keyword(section, keyword)
2387 9284 : CALL keyword_release(keyword)
2388 :
2389 : CALL keyword_create(keyword, __LOCATION__, &
2390 : name="occupation", &
2391 : description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2392 : repeats=.FALSE., &
2393 : n_var=1, &
2394 : type_of_var=real_t, &
2395 : default_r_val=0.0_dp, &
2396 9284 : usage="occupation 6")
2397 9284 : CALL section_add_keyword(section, keyword)
2398 9284 : CALL keyword_release(keyword)
2399 :
2400 : CALL keyword_create(keyword, __LOCATION__, &
2401 : name="U_RAMPING", &
2402 : description="Increase the effective U parameter stepwise using the specified "// &
2403 : "increment until the target value given by U_MINUS_J is reached.", &
2404 : repeats=.FALSE., &
2405 : n_var=1, &
2406 : type_of_var=real_t, &
2407 : default_r_val=0.0_dp, &
2408 : unit_str="au_e", &
2409 9284 : usage="U_RAMPING [eV] 0.1")
2410 9284 : CALL section_add_keyword(section, keyword)
2411 9284 : CALL keyword_release(keyword)
2412 :
2413 : CALL keyword_create(keyword, __LOCATION__, &
2414 : name="EPS_U_RAMPING", &
2415 : description="Threshold value (SCF convergence) for incrementing the effective "// &
2416 : "U value when U ramping is active.", &
2417 : repeats=.FALSE., &
2418 : n_var=1, &
2419 : type_of_var=real_t, &
2420 : default_r_val=1.0E-5_dp, &
2421 9284 : usage="EPS_U_RAMPING 1.0E-6")
2422 9284 : CALL section_add_keyword(section, keyword)
2423 9284 : CALL keyword_release(keyword)
2424 :
2425 : CALL keyword_create(keyword, __LOCATION__, &
2426 : name="INIT_U_RAMPING_EACH_SCF", &
2427 : description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2428 : "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2429 : repeats=.FALSE., &
2430 : default_l_val=.FALSE., &
2431 : lone_keyword_l_val=.TRUE., &
2432 9284 : usage="INIT_U_RAMPING_EACH_SCF on")
2433 9284 : CALL section_add_keyword(section, keyword)
2434 9284 : CALL keyword_release(keyword)
2435 :
2436 9284 : NULLIFY (subsection)
2437 :
2438 : CALL section_create(subsection, __LOCATION__, &
2439 : name="ENFORCE_OCCUPATION", &
2440 : description="Enforce and control a special (initial) orbital occupation. "// &
2441 : "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2442 : "It should only be used to prepare an initial configuration. An "// &
2443 : "inadequate parameter choice can easily inhibit SCF convergence.", &
2444 : n_keywords=5, &
2445 : n_subsections=0, &
2446 9284 : repeats=.FALSE.)
2447 :
2448 : CALL keyword_create(keyword, __LOCATION__, &
2449 : name="_SECTION_PARAMETERS_", &
2450 : description="Controls the activation of the ENFORCE_OCCUPATION section", &
2451 : usage="&ENFORCE_OCCUPATION ON", &
2452 : default_l_val=.FALSE., &
2453 9284 : lone_keyword_l_val=.TRUE.)
2454 9284 : CALL section_add_keyword(subsection, keyword)
2455 9284 : CALL keyword_release(keyword)
2456 :
2457 : CALL keyword_create(keyword, __LOCATION__, name="NELEC", &
2458 : variants=["N_ELECTRONS"], &
2459 : description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2460 : repeats=.FALSE., &
2461 : n_var=-1, &
2462 : type_of_var=real_t, &
2463 : default_r_val=0.0_dp, &
2464 18568 : usage="NELEC 5.0 4.0")
2465 9284 : CALL section_add_keyword(subsection, keyword)
2466 9284 : CALL keyword_release(keyword)
2467 :
2468 : CALL keyword_create(keyword, __LOCATION__, &
2469 : name="ORBITALS", &
2470 : variants=["M"], &
2471 : description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2472 : "the range -L to L defining the M values of the spherical orbitals is expected.", &
2473 : repeats=.FALSE., &
2474 : n_var=-1, &
2475 : type_of_var=integer_t, &
2476 : default_i_val=0, &
2477 18568 : usage="ORBITALS 0 +1 -1")
2478 9284 : CALL section_add_keyword(subsection, keyword)
2479 9284 : CALL keyword_release(keyword)
2480 :
2481 : CALL keyword_create(keyword, __LOCATION__, &
2482 : name="EPS_SCF", &
2483 : description="The occupation constraint is enforced until this threshold value "// &
2484 : "for the SCF convergence criterion is reached", &
2485 : repeats=.FALSE., &
2486 : n_var=1, &
2487 : type_of_var=real_t, &
2488 : default_r_val=1.0E30_dp, &
2489 9284 : usage="EPS_SCF 0.001")
2490 9284 : CALL section_add_keyword(subsection, keyword)
2491 9284 : CALL keyword_release(keyword)
2492 :
2493 : CALL keyword_create(keyword, __LOCATION__, &
2494 : name="MAX_SCF", &
2495 : description="The occupation constraint is applied for this number of initial SCF iterations", &
2496 : repeats=.FALSE., &
2497 : n_var=1, &
2498 : type_of_var=integer_t, &
2499 : default_i_val=-1, &
2500 9284 : usage="MAX_SCF 5")
2501 9284 : CALL section_add_keyword(subsection, keyword)
2502 9284 : CALL keyword_release(keyword)
2503 :
2504 : CALL keyword_create(keyword, __LOCATION__, &
2505 : name="SMEAR", &
2506 : description="The occupation constraint is applied with smearing", &
2507 : repeats=.FALSE., &
2508 : default_l_val=.FALSE., &
2509 : lone_keyword_l_val=.TRUE., &
2510 9284 : usage="SMEAR ON")
2511 9284 : CALL section_add_keyword(subsection, keyword)
2512 9284 : CALL keyword_release(keyword)
2513 :
2514 9284 : CALL section_add_subsection(section, subsection)
2515 9284 : CALL section_release(subsection)
2516 :
2517 9284 : END SUBROUTINE create_dft_plus_u_section
2518 :
2519 : END MODULE input_cp2k_subsys
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