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input_cp2k_subsys.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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  SUBROUTINE create_cell_section(section, periodic)
80  TYPE(section_type), POINTER :: section
81  INTEGER, INTENT(IN), OPTIONAL :: periodic
82 
83  TYPE(section_type), POINTER :: subsection
84 
85  cpassert(.NOT. ASSOCIATED(section))
86  CALL section_create(section, __location__, "CELL", &
87  description="Input parameters needed to set up the simulation cell. "// &
88  "Simple products and fractions combined with functions of a single "// &
89  "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
90  "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available.")
91  CALL create_cell_section_low(section, periodic)
92 
93  NULLIFY (subsection)
94  CALL section_create(subsection, __location__, "CELL_REF", &
95  description="Input parameters needed to set up the reference cell. "// &
96  "This option can be used to keep the FFT grid fixed while "// &
97  "running a cell optimization or NpT molecular dynamics. "// &
98  "Check the &CELL section for further details.")
99  CALL create_cell_section_low(subsection, periodic)
100  CALL section_add_subsection(section, subsection)
101  CALL section_release(subsection)
102 
103  END SUBROUTINE create_cell_section
104 
105 ! **************************************************************************************************
106 !> \brief populates cell section with keywords
107 !> \param section ...
108 !> \param periodic ...
109 !> \author teo
110 ! **************************************************************************************************
111  SUBROUTINE create_cell_section_low(section, periodic)
112  TYPE(section_type), POINTER :: section
113  INTEGER, INTENT(IN), OPTIONAL :: periodic
114 
115  INTEGER :: my_periodic
116  TYPE(keyword_type), POINTER :: keyword
117 
118  my_periodic = use_perd_xyz
119  IF (PRESENT(periodic)) my_periodic = periodic
120 
121  NULLIFY (keyword)
122  CALL keyword_create(keyword, __location__, name="A", &
123  description="Specify the Cartesian components for the cell vector A. "// &
124  "This defines the first column of the h matrix.", &
125  usage="A 10.000 0.000 0.000", unit_str="angstrom", &
126  n_var=3, type_of_var=real_t, repeats=.false.)
127  CALL section_add_keyword(section, keyword)
128  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  n_var=3, type_of_var=real_t, repeats=.false.)
135  CALL section_add_keyword(section, keyword)
136  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  n_var=3, type_of_var=real_t, repeats=.false.)
143  CALL section_add_keyword(section, keyword)
144  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  n_var=3, type_of_var=real_t, repeats=.false.)
154  CALL section_add_keyword(section, keyword)
155  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  repeats=.false.)
168  CALL section_add_keyword(section, keyword)
169  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  type_of_var=lchar_t)
175  CALL section_add_keyword(section, keyword)
176  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  default_i_val=do_cell_cp2k)
187  CALL section_add_keyword(section, keyword)
188  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  default_i_val=my_periodic)
202  CALL section_add_keyword(section, keyword)
203  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  n_var=3, default_i_vals=(/1, 1, 1/), repeats=.false.)
211  CALL section_add_keyword(section, keyword)
212  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 &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
220  "Monoclinic (a &ne; b &ne; c, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
221  "Monoclinic (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; &ne; 90&deg;)", &
222  "Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
223  "Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
224  "Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
225  "Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
226  "Tetragonal (alias for TETRAGONAL_AB)", &
227  "Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
228  "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
229  "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
230  "Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 120&deg;)", &
231  "Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
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  default_i_val=cell_sym_none)
240  CALL section_add_keyword(section, keyword)
241  CALL keyword_release(keyword)
242 
243  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  SUBROUTINE create_rng_section(section)
251  TYPE(section_type), POINTER :: section
252 
253  TYPE(keyword_type), POINTER :: keyword
254 
255  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  n_keywords=1, n_subsections=0, repeats=.false.)
259  NULLIFY (keyword)
260 
261  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
262  description="Specify an initial RNG stream record", repeats=.true., &
263  usage="{RNG record string}", type_of_var=lchar_t)
264  CALL section_add_keyword(section, keyword)
265  CALL keyword_release(keyword)
266 
267  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  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  cpassert(.NOT. ASSOCIATED(section))
282  CALL section_create(section, __location__, name="subsys", &
283  description="a subsystem: coordinates, topology, molecules and cell", &
284  n_keywords=1, n_subsections=9, repeats=.false.)
285 
286  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  default_i_vals=(/12345/))
296  CALL section_add_keyword(section, keyword)
297  CALL keyword_release(keyword)
298 
299  NULLIFY (subsection)
300 
301  CALL create_rng_section(subsection)
302  CALL section_add_subsection(section, subsection)
303  CALL section_release(subsection)
304 
305  CALL create_cell_section(subsection)
306  CALL section_add_subsection(section, subsection)
307  CALL section_release(subsection)
308 
309  CALL create_coord_section(subsection)
310  CALL section_add_subsection(section, subsection)
311  CALL section_release(subsection)
312 
313  CALL create_velocity_section(subsection)
314  CALL section_add_subsection(section, subsection)
315  CALL section_release(subsection)
316 
317  CALL create_kind_section(subsection)
318  CALL section_add_subsection(section, subsection)
319  CALL section_release(subsection)
320 
321  CALL create_topology_section(subsection)
322  CALL section_add_subsection(section, subsection)
323  CALL section_release(subsection)
324 
325  CALL create_colvar_section(section=subsection)
326  CALL section_add_subsection(section, subsection)
327  CALL section_release(subsection)
328 
329  CALL create_multipole_section(subsection)
330  CALL section_add_subsection(section, subsection)
331  CALL section_release(subsection)
332 
333  CALL create_shell_coord_section(subsection)
334  CALL section_add_subsection(section, subsection)
335  CALL section_release(subsection)
336 
337  CALL create_shell_vel_section(subsection)
338  CALL section_add_subsection(section, subsection)
339  CALL section_release(subsection)
340  CALL create_core_coord_section(subsection)
341  CALL section_add_subsection(section, subsection)
342  CALL section_release(subsection)
343 
344  CALL create_core_vel_section(subsection)
345  CALL section_add_subsection(section, subsection)
346  CALL section_release(subsection)
347 
348  CALL create_subsys_print_section(subsection)
349  CALL section_add_subsection(section, subsection)
350  CALL section_release(subsection)
351 
352  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  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  NULLIFY (print_key, keyword)
366  cpassert(.NOT. ASSOCIATED(section))
367  CALL section_create(section, __location__, name="print", &
368  description="Controls printings related to the subsys", &
369  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  print_level=medium_print_level, filename="__STD_OUT__")
376  CALL section_add_subsection(section, print_key)
377  CALL section_release(print_key)
378 
379  CALL create_structure_data_section(print_key)
380  CALL section_add_subsection(section, print_key)
381  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  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  default_r_val=0.5_dp*bohr, unit_str="angstrom")
395  CALL section_add_keyword(print_key, keyword)
396  CALL keyword_release(keyword)
397  CALL section_add_subsection(section, print_key)
398  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  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  default_l_val=.false., lone_keyword_l_val=.true.)
406  CALL section_add_keyword(print_key, keyword)
407  CALL keyword_release(keyword)
408  CALL keyword_create(keyword, __location__, name="cif_info", &
409  description="Prints information when parsing CIF files.", &
410  default_l_val=.false., lone_keyword_l_val=.true.)
411  CALL section_add_keyword(print_key, keyword)
412  CALL keyword_release(keyword)
413  CALL keyword_create(keyword, __location__, name="pdb_info", &
414  description="Prints information when parsing PDB files.", &
415  default_l_val=.false., lone_keyword_l_val=.true.)
416  CALL section_add_keyword(print_key, keyword)
417  CALL keyword_release(keyword)
418  CALL keyword_create(keyword, __location__, name="xyz_info", &
419  description="Prints information when parsing XYZ files.", &
420  default_l_val=.false., lone_keyword_l_val=.true.)
421  CALL section_add_keyword(print_key, keyword)
422  CALL keyword_release(keyword)
423  CALL keyword_create(keyword, __location__, name="psf_info", &
424  description="Prints information when parsing PSF files.", &
425  default_l_val=.false., lone_keyword_l_val=.true.)
426  CALL section_add_keyword(print_key, keyword)
427  CALL keyword_release(keyword)
428  CALL keyword_create(keyword, __location__, name="amber_info", &
429  description="Prints information when parsing ABER topology files.", &
430  default_l_val=.false., lone_keyword_l_val=.true.)
431  CALL section_add_keyword(print_key, keyword)
432  CALL keyword_release(keyword)
433  CALL keyword_create(keyword, __location__, name="g96_info", &
434  description="Prints information when parsing G96 files.", &
435  default_l_val=.false., lone_keyword_l_val=.true.)
436  CALL section_add_keyword(print_key, keyword)
437  CALL keyword_release(keyword)
438  CALL keyword_create(keyword, __location__, name="crd_info", &
439  description="Prints information when parsing CRD files.", &
440  default_l_val=.false., lone_keyword_l_val=.true.)
441  CALL section_add_keyword(print_key, keyword)
442  CALL keyword_release(keyword)
443  CALL keyword_create(keyword, __location__, name="gtop_info", &
444  description="Prints information when parsing GROMOS topology files.", &
445  default_l_val=.false., lone_keyword_l_val=.true.)
446  CALL section_add_keyword(print_key, keyword)
447  CALL keyword_release(keyword)
448  CALL keyword_create(keyword, __location__, name="util_info", &
449  description="Prints information regarding topology utilities", &
450  default_l_val=.false., lone_keyword_l_val=.true.)
451  CALL section_add_keyword(print_key, keyword)
452  CALL keyword_release(keyword)
453  CALL keyword_create(keyword, __location__, name="generate_info", &
454  description="Prints information regarding topology generation", &
455  default_l_val=.false., lone_keyword_l_val=.true.)
456  CALL section_add_keyword(print_key, keyword)
457  CALL keyword_release(keyword)
458  CALL section_add_subsection(section, print_key)
459  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  unit_str="angstrom")
465  CALL section_add_subsection(section, print_key)
466  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  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  default_l_val=.false., lone_keyword_l_val=.true.)
476  CALL section_add_keyword(print_key, keyword)
477  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  default_l_val=.false., lone_keyword_l_val=.true.)
481  CALL section_add_keyword(print_key, keyword)
482  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  default_l_val=.false., lone_keyword_l_val=.true.)
486  CALL section_add_keyword(print_key, keyword)
487  CALL keyword_release(keyword)
488  CALL section_add_subsection(section, print_key)
489  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  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  default_l_val=.false., lone_keyword_l_val=.true.)
497  CALL section_add_keyword(print_key, keyword)
498  CALL keyword_release(keyword)
499  CALL keyword_create(keyword, __location__, name="EPS_GEO", &
500  description="Accuracy required for symmetry detection", &
501  default_r_val=1.0e-4_dp)
502  CALL section_add_keyword(print_key, keyword)
503  CALL keyword_release(keyword)
504  CALL keyword_create(keyword, __location__, name="STANDARD_ORIENTATION", &
505  description="Print molecular coordinates in standard orientation", &
506  default_l_val=.false., lone_keyword_l_val=.true.)
507  CALL section_add_keyword(print_key, keyword)
508  CALL keyword_release(keyword)
509  CALL keyword_create(keyword, __location__, name="INERTIA", &
510  description="Print molecular inertia tensor", &
511  default_l_val=.false., lone_keyword_l_val=.true.)
512  CALL section_add_keyword(print_key, keyword)
513  CALL keyword_release(keyword)
514  CALL keyword_create(keyword, __location__, name="SYMMETRY_ELEMENTS", &
515  description="Print symmetry elements", &
516  default_l_val=.false., lone_keyword_l_val=.true.)
517  CALL section_add_keyword(print_key, keyword)
518  CALL keyword_release(keyword)
519  CALL keyword_create(keyword, __location__, name="ALL", &
520  description="Print all symmetry information", &
521  default_l_val=.false., lone_keyword_l_val=.true.)
522  CALL section_add_keyword(print_key, keyword)
523  CALL keyword_release(keyword)
524  CALL keyword_create(keyword, __location__, name="ROTATION_MATRICES", &
525  description="All the rotation matrices of the point group", &
526  default_l_val=.false.)
527  CALL section_add_keyword(print_key, keyword)
528  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  default_c_val="NONE")
533  CALL section_add_keyword(print_key, keyword)
534  CALL keyword_release(keyword)
535  CALL section_add_subsection(section, print_key)
536  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  print_level=medium_print_level, filename="__STD_OUT__")
541  CALL section_add_subsection(section, print_key)
542  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  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  default_l_val=.true., lone_keyword_l_val=.true.)
551  CALL section_add_keyword(print_key, keyword)
552  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  default_l_val=.true., lone_keyword_l_val=.true.)
557  CALL section_add_keyword(print_key, keyword)
558  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  default_l_val=.true., lone_keyword_l_val=.true.)
563  CALL section_add_keyword(print_key, keyword)
564  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  default_l_val=.true., lone_keyword_l_val=.true.)
569  CALL section_add_keyword(print_key, keyword)
570  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  default_l_val=.true., lone_keyword_l_val=.true.)
575  CALL section_add_keyword(print_key, keyword)
576  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  default_l_val=.true., lone_keyword_l_val=.true.)
582  CALL section_add_keyword(print_key, keyword)
583  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  default_l_val=.true., lone_keyword_l_val=.true.)
589  CALL section_add_keyword(print_key, keyword)
590  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  default_l_val=.true., lone_keyword_l_val=.true.)
595  CALL section_add_keyword(print_key, keyword)
596  CALL keyword_release(keyword)
597 
598  CALL section_add_subsection(section, print_key)
599  CALL section_release(print_key)
600 
601  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  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  cpassert(.NOT. ASSOCIATED(section))
615  CALL section_create(section, __location__, name="multipoles", &
616  description="Specifies the dipoles and quadrupoles for particles.", &
617  n_keywords=1, n_subsections=0, repeats=.false.)
618 
619  NULLIFY (keyword, subsection)
620  CALL section_create(subsection, __location__, name="dipoles", &
621  description="Specifies the dipoles of the particles.", &
622  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  type_of_var=real_t, n_var=3)
628  CALL section_add_keyword(subsection, keyword)
629  CALL keyword_release(keyword)
630  CALL section_add_subsection(section, subsection)
631  CALL section_release(subsection)
632 
633  CALL section_create(subsection, __location__, name="quadrupoles", &
634  description="Specifies the quadrupoles of the particles.", &
635  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  type_of_var=real_t, n_var=6)
641  CALL section_add_keyword(subsection, keyword)
642  CALL keyword_release(keyword)
643  CALL section_add_subsection(section, subsection)
644  CALL section_release(subsection)
645 
646  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  SUBROUTINE create_structure_data_section(print_key)
654  TYPE(section_type), POINTER :: print_key
655 
656  TYPE(keyword_type), POINTER :: keyword
657 
658  cpassert(.NOT. ASSOCIATED(print_key))
659 
660  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  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  type_of_var=integer_t)
672  CALL section_add_keyword(print_key, keyword)
673  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  type_of_var=integer_t)
680  CALL section_add_keyword(print_key, keyword)
681  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  type_of_var=integer_t)
687  CALL section_add_keyword(print_key, keyword)
688  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  type_of_var=integer_t)
694  CALL section_add_keyword(print_key, keyword)
695  CALL keyword_release(keyword)
696 
697  CALL keyword_create(keyword, __location__, name="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  repeats=.true., type_of_var=integer_t)
702  CALL section_add_keyword(print_key, keyword)
703  CALL keyword_release(keyword)
704 
705  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  SUBROUTINE create_velocity_section(section)
713  TYPE(section_type), POINTER :: section
714 
715  TYPE(keyword_type), POINTER :: keyword
716 
717  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  n_keywords=1, n_subsections=0, repeats=.false.)
722  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="UNIT angstrom*au_t^-1", &
728  default_c_val="bohr*au_t^-1")
729  CALL section_add_keyword(section, keyword)
730  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  type_of_var=real_t, n_var=3)
738  CALL section_add_keyword(section, keyword)
739  CALL keyword_release(keyword)
740 
741  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  SUBROUTINE create_shell_vel_section(section)
749  TYPE(section_type), POINTER :: section
750 
751  TYPE(keyword_type), POINTER :: keyword
752 
753  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  n_keywords=1, n_subsections=0, repeats=.false.)
758  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  type_of_var=real_t, n_var=3)
766  CALL section_add_keyword(section, keyword)
767  CALL keyword_release(keyword)
768 
769  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  SUBROUTINE create_core_vel_section(section)
777  TYPE(section_type), POINTER :: section
778 
779  TYPE(keyword_type), POINTER :: keyword
780 
781  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  n_keywords=1, n_subsections=0, repeats=.false.)
786  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  type_of_var=real_t, n_var=3)
794  CALL section_add_keyword(section, keyword)
795  CALL keyword_release(keyword)
796 
797  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  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  n_keywords=1, n_subsections=0, repeats=.false.)
812  NULLIFY (keyword)
813  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
814  description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
815  repeats=.true., type_of_var=lchar_t)
816  CALL section_add_keyword(section, keyword)
817  CALL keyword_release(keyword)
818 
819  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  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  n_keywords=1, n_subsections=0, repeats=.false.)
834  NULLIFY (keyword)
835  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
836  description="CP2K KG TNADD Potential Standard Format (TNADD)", &
837  repeats=.true., type_of_var=lchar_t)
838  CALL section_add_keyword(section, keyword)
839  CALL keyword_release(keyword)
840 
841  END SUBROUTINE create_kgpot_section
842 
843 ! **************************************************************************************************
844 !> \brief Creates the &BASIS section
845 !> \param section the section to create
846 !> \author teo
847 ! **************************************************************************************************
848  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  n_keywords=1, n_subsections=0, repeats=.true.)
856 
857  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  usage="Orbital", default_c_val="Orbital")
863  CALL section_add_keyword(section, keyword)
864  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  "```")
891  CALL section_add_keyword(section, keyword)
892  CALL keyword_release(keyword)
893 
894  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  SUBROUTINE create_coord_section(section)
902  TYPE(section_type), POINTER :: section
903 
904  TYPE(keyword_type), POINTER :: keyword
905 
906  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  n_keywords=1, n_subsections=0, repeats=.false.)
915  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  usage="UNIT angstrom", default_c_val="angstrom")
920  CALL section_add_keyword(section, keyword)
921  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  lone_keyword_l_val=.true.)
928  CALL section_add_keyword(section, keyword)
929  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  type_of_var=lchar_t)
938  CALL section_add_keyword(section, keyword)
939  CALL keyword_release(keyword)
940  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  SUBROUTINE create_shell_coord_section(section)
948  TYPE(section_type), POINTER :: section
949 
950  TYPE(keyword_type), POINTER :: keyword
951 
952  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  n_keywords=1, n_subsections=0, repeats=.false.)
957  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  usage="UNIT angstrom", default_c_val="angstrom")
962  CALL section_add_keyword(section, keyword)
963  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  lone_keyword_l_val=.true.)
970  CALL section_add_keyword(section, keyword)
971  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  type_of_var=lchar_t)
979  CALL section_add_keyword(section, keyword)
980  CALL keyword_release(keyword)
981 
982  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  SUBROUTINE create_core_coord_section(section)
990  TYPE(section_type), POINTER :: section
991 
992  TYPE(keyword_type), POINTER :: keyword
993 
994  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  n_keywords=1, n_subsections=0, repeats=.false.)
999  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  usage="UNIT angstrom", default_c_val="angstrom")
1004  CALL section_add_keyword(section, keyword)
1005  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  lone_keyword_l_val=.true.)
1012  CALL section_add_keyword(section, keyword)
1013  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  type_of_var=lchar_t)
1021  CALL section_add_keyword(section, keyword)
1022  CALL keyword_release(keyword)
1023 
1024  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  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  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  n_keywords=19, n_subsections=1, repeats=.true.)
1042 
1043  NULLIFY (keyword)
1044 
1045  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1046  description="The name of the kind described in this section.", &
1047  usage="H", default_c_val="DEFAULT")
1048  CALL section_add_keyword(section, keyword)
1049  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  repeats=.true., n_var=-1)
1060  CALL section_add_keyword(section, keyword)
1061  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  removed=.true.)
1073  CALL section_add_keyword(section, keyword)
1074  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  removed=.true.)
1084  CALL section_add_keyword(section, keyword)
1085  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="", default_c_val=" ", &
1092  n_var=1, &
1093  deprecation_notice="Use 'BASIS_SET LRI ...' instead.", &
1094  removed=.true.)
1095  CALL section_add_keyword(section, keyword)
1096  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  removed=.true.)
1107  CALL section_add_keyword(section, keyword)
1108  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_COND n_elec(s) n_elec(p) n_elec(d) ... ", &
1115  n_var=-1, type_of_var=integer_t)
1116  CALL section_add_keyword(section, keyword)
1117  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  default_r_val=0.0_dp)
1123  CALL section_add_keyword(section, keyword)
1124  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  default_r_val=0.0_dp)
1131  CALL section_add_keyword(section, keyword)
1132  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  usage="ELEMENT O", type_of_var=char_t, n_var=1)
1139  CALL section_add_keyword(section, keyword)
1140  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  usage="MASS 2.0", type_of_var=real_t, n_var=1)
1147  CALL section_add_keyword(section, keyword)
1148  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  usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1154  CALL section_add_keyword(section, keyword)
1155  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  usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
1161  CALL section_add_keyword(section, keyword)
1162  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  citations=(/goedecker1996, hartwigsen1998, krack2005/), n_var=-1)
1169  CALL section_add_keyword(section, keyword)
1170  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  usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
1176  CALL section_add_keyword(section, keyword)
1177  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  usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
1183  CALL section_add_keyword(section, keyword)
1184  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  usage="ECP_SEMI_LOCAL {T,F}", default_l_val=.true., lone_keyword_l_val=.true.)
1191  CALL section_add_keyword(section, keyword)
1192  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  unit_str="angstrom")
1199  CALL section_add_keyword(section, keyword)
1200  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  usage="VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str="angstrom")
1206  CALL section_add_keyword(section, keyword)
1207  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  usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1213  CALL section_add_keyword(section, keyword)
1214  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  usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
1220  CALL section_add_keyword(section, keyword)
1221  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  usage="RHO_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
1228  CALL section_add_keyword(section, keyword)
1229  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  usage="LEBEDEV_GRID 40", default_i_val=50)
1235  CALL section_add_keyword(section, keyword)
1236  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  usage="RADIAL_GRID 70", default_i_val=50)
1242  CALL section_add_keyword(section, keyword)
1243  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  unit_str="angstrom", n_var=1)
1257  CALL section_add_keyword(section, keyword)
1258  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  usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1264  CALL section_add_keyword(section, keyword)
1265  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  usage="LMAX_DFTB 1", default_i_val=-1)
1270  CALL section_add_keyword(section, keyword)
1271  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  usage="MAO 4", default_i_val=-1)
1276  CALL section_add_keyword(section, keyword)
1277  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  usage="SE_P_ORBITALS_ON_H", default_l_val=.false., lone_keyword_l_val=.true.)
1285  CALL section_add_keyword(section, keyword)
1286  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  usage="GPW_TYPE", default_l_val=.false., lone_keyword_l_val=.true.)
1292  CALL section_add_keyword(section, keyword)
1293  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  lone_keyword_l_val=.true.)
1304  CALL section_add_keyword(section, keyword)
1305  CALL keyword_release(keyword)
1306 
1307  CALL keyword_create(keyword, __location__, &
1308  name="FLOATING_BASIS_CENTER", &
1309  description="This keyword makes all atoms of this kind "// &
1310  "floating functions, i.e. without pseudo or nuclear charge"// &
1311  " which are subject to a geometry optimization in the outer SCF.", &
1312  usage="FLOATING_BASIS_CENTER", &
1313  default_l_val=.false., &
1314  lone_keyword_l_val=.true.)
1315  CALL section_add_keyword(section, keyword)
1316  CALL keyword_release(keyword)
1317 
1318  CALL keyword_create(keyword, __location__, &
1319  name="NO_OPTIMIZE", &
1320  description="Skip optimization of this type (used in specific basis set or"// &
1321  " potential optimization schemes)", &
1322  usage="NO_OPTIMIZE", &
1323  default_l_val=.false., &
1324  lone_keyword_l_val=.true.)
1325  CALL section_add_keyword(section, keyword)
1326  CALL keyword_release(keyword)
1327 
1328  CALL keyword_create(keyword, __location__, name="PAO_BASIS_SIZE", &
1329  description="The block size used for the polarized atomic orbital basis. "// &
1330  "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1331  "below one will disables the PAO method for the given atomic kind. "// &
1332  "By default PAO is disbabled.", default_i_val=0)
1333  CALL section_add_keyword(section, keyword)
1334  CALL keyword_release(keyword)
1335 
1336  NULLIFY (subsection)
1337  CALL create_pao_potential_section(subsection)
1338  CALL section_add_subsection(section, subsection)
1339  CALL section_release(subsection)
1340 
1341  CALL create_pao_descriptor_section(subsection)
1342  CALL section_add_subsection(section, subsection)
1343  CALL section_release(subsection)
1344 
1345  CALL create_basis_section(subsection)
1346  CALL section_add_subsection(section, subsection)
1347  CALL section_release(subsection)
1348 
1349  CALL create_potential_section(subsection)
1350  CALL section_add_subsection(section, subsection)
1351  CALL section_release(subsection)
1352 
1353  CALL create_kgpot_section(subsection)
1354  CALL section_add_subsection(section, subsection)
1355  CALL section_release(subsection)
1356 
1357  CALL create_dft_plus_u_section(subsection)
1358  CALL section_add_subsection(section, subsection)
1359  CALL section_release(subsection)
1360 
1361  CALL create_bs_section(subsection)
1362  CALL section_add_subsection(section, subsection)
1363  CALL section_release(subsection)
1364 
1365  END SUBROUTINE create_kind_section
1366 
1367 ! **************************************************************************************************
1368 !> \brief Creates the PAO_POTENTIAL section
1369 !> \param section the section to create
1370 !> \author Ole Schuett
1371 ! **************************************************************************************************
1372  SUBROUTINE create_pao_potential_section(section)
1373  TYPE(section_type), POINTER :: section
1374 
1375  TYPE(keyword_type), POINTER :: keyword
1376 
1377  cpassert(.NOT. ASSOCIATED(section))
1378  NULLIFY (keyword)
1379 
1380  CALL section_create(section, __location__, name="PAO_POTENTIAL", repeats=.true., &
1381  description="Settings of the PAO potentials, which are atomic kind specific.")
1382 
1383  CALL keyword_create(keyword, __location__, name="MAXL", &
1384  description="Maximum angular moment of the potential "// &
1385  "(must be an even number).", default_i_val=0)
1386  CALL section_add_keyword(section, keyword)
1387  CALL keyword_release(keyword)
1388 
1389  CALL keyword_create(keyword, __location__, name="BETA", &
1390  description="Exponent of the Gaussian potential term.", &
1391  default_r_val=1.0_dp)
1392  CALL section_add_keyword(section, keyword)
1393  CALL keyword_release(keyword)
1394 
1395  CALL keyword_create(keyword, __location__, name="WEIGHT", &
1396  description="Weight of Gaussian potential term.", &
1397  default_r_val=1.0_dp)
1398  CALL section_add_keyword(section, keyword)
1399  CALL keyword_release(keyword)
1400 
1401  CALL keyword_create(keyword, __location__, name="MAX_PROJECTOR", &
1402  description="Maximum angular moment of the potential's projectors. "// &
1403  "Used only by the GTH parametrization", default_i_val=2)
1404  CALL section_add_keyword(section, keyword)
1405  CALL keyword_release(keyword)
1406 
1407  END SUBROUTINE create_pao_potential_section
1408 
1409 ! **************************************************************************************************
1410 !> \brief Creates the PAO_DESCRIPTOR section
1411 !> \param section the section to create
1412 !> \author Ole Schuett
1413 ! **************************************************************************************************
1414  SUBROUTINE create_pao_descriptor_section(section)
1415  TYPE(section_type), POINTER :: section
1416 
1417  TYPE(keyword_type), POINTER :: keyword
1418 
1419  cpassert(.NOT. ASSOCIATED(section))
1420  NULLIFY (keyword)
1421 
1422  CALL section_create(section, __location__, name="PAO_DESCRIPTOR", repeats=.true., &
1423  description="Settings of the PAO descriptor, which are atomic kind specific.")
1424 
1425  CALL keyword_create(keyword, __location__, name="BETA", &
1426  description="Exponent of the Gaussian potential term.", &
1427  default_r_val=1.0_dp)
1428  CALL section_add_keyword(section, keyword)
1429  CALL keyword_release(keyword)
1430 
1431  CALL keyword_create(keyword, __location__, name="SCREENING", &
1432  description="Exponent of the Gaussian screening.", &
1433  default_r_val=0.2_dp)
1434  CALL section_add_keyword(section, keyword)
1435  CALL keyword_release(keyword)
1436 
1437  CALL keyword_create(keyword, __location__, name="WEIGHT", &
1438  description="Weight of Gaussian potential term.", &
1439  default_r_val=1.0_dp)
1440  CALL section_add_keyword(section, keyword)
1441  CALL keyword_release(keyword)
1442 
1443  END SUBROUTINE create_pao_descriptor_section
1444 
1445 ! **************************************************************************************************
1446 !> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
1447 !> different from default in initialization of the density matrix
1448 !> it works only with GUESS ATOMIC
1449 !> \param section ...
1450 !> \date 05.08.2009
1451 !> \author MI
1452 !> \version 1.0
1453 ! **************************************************************************************************
1454  SUBROUTINE create_bs_section(section)
1455 
1456  TYPE(section_type), POINTER :: section
1457 
1458  TYPE(keyword_type), POINTER :: keyword
1459  TYPE(section_type), POINTER :: subsection
1460 
1461  cpassert(.NOT. ASSOCIATED(section))
1462 
1463  CALL section_create(section, __location__, &
1464  name="BS", &
1465  description="Define the required atomic orbital occupation "// &
1466  "assigned in initialization of the density matrix, by adding or "// &
1467  "subtracting electrons from specific angular momentum channels. "// &
1468  "It works only with GUESS ATOMIC.", &
1469  n_keywords=0, &
1470  n_subsections=2, &
1471  repeats=.false.)
1472 
1473  NULLIFY (keyword, subsection)
1474 
1475  CALL keyword_create(keyword, __location__, &
1476  name="_SECTION_PARAMETERS_", &
1477  description="controls the activation of the BS section", &
1478  usage="&BS ON", &
1479  default_l_val=.false., &
1480  lone_keyword_l_val=.true.)
1481  CALL section_add_keyword(section, keyword)
1482  CALL keyword_release(keyword)
1483 
1484  CALL section_create(subsection, __location__, name="ALPHA", description="alpha spin", &
1485  n_keywords=3, &
1486  n_subsections=0, &
1487  repeats=.false.)
1488 
1489  CALL keyword_create(keyword, __location__, &
1490  name="NEL", &
1491  description="Orbital ccupation change per angular momentum quantum number. "// &
1492  "In unrestricted calculations applied to spin alpha.", &
1493  repeats=.false., &
1494  n_var=-1, &
1495  default_i_val=-1, &
1496  usage="NEL 2")
1497  CALL section_add_keyword(subsection, keyword)
1498  CALL keyword_release(keyword)
1499 
1500  CALL keyword_create(keyword, __location__, &
1501  name="L", &
1502  variants=(/"L"/), &
1503  description="Angular momentum quantum number of the "// &
1504  "orbitals whose occupation is changed", &
1505  repeats=.false., &
1506  n_var=-1, &
1507  default_i_val=-1, &
1508  usage="L 2")
1509  CALL section_add_keyword(subsection, keyword)
1510  CALL keyword_release(keyword)
1511 
1512  CALL keyword_create(keyword, __location__, &
1513  name="N", &
1514  variants=(/"N"/), &
1515  description="Principal quantum number of the "// &
1516  "orbitals whose occupation is changed. "// &
1517  "Default is the first not occupied", &
1518  repeats=.false., &
1519  n_var=-1, &
1520  default_i_val=0, &
1521  usage="N 2")
1522  CALL section_add_keyword(subsection, keyword)
1523  CALL keyword_release(keyword)
1524  CALL section_add_subsection(section, subsection)
1525  CALL section_release(subsection)
1526 
1527  CALL section_create(subsection, __location__, name="BETA", description="beta spin", &
1528  n_keywords=3, &
1529  n_subsections=0, &
1530  repeats=.false.)
1531 
1532  CALL keyword_create(keyword, __location__, &
1533  name="NEL", &
1534  description="Orbital ccupation change per angular momentum quantum number. "// &
1535  "Applied to spin beta and active only in unrestricted calculations.", &
1536  repeats=.false., &
1537  n_var=-1, &
1538  default_i_val=-1, &
1539  usage="NEL 2")
1540  CALL section_add_keyword(subsection, keyword)
1541  CALL keyword_release(keyword)
1542 
1543  CALL keyword_create(keyword, __location__, &
1544  name="L", &
1545  description="Angular momentum quantum number of the "// &
1546  "orbitals of beta spin whose occupation is changed. "// &
1547  "Active only for unrestricted calculations", &
1548  repeats=.false., &
1549  n_var=-1, &
1550  default_i_val=-1, &
1551  usage="L 2")
1552  CALL section_add_keyword(subsection, keyword)
1553  CALL keyword_release(keyword)
1554 
1555  CALL keyword_create(keyword, __location__, &
1556  name="N", &
1557  description="Principal quantum number of the "// &
1558  "orbitals of beta spin whose occupation is changed. "// &
1559  "Default is the first not occupied. "// &
1560  "Active only for unrestricted calculations", &
1561  repeats=.false., &
1562  n_var=-1, &
1563  default_i_val=0, &
1564  usage="N 2")
1565  CALL section_add_keyword(subsection, keyword)
1566  CALL keyword_release(keyword)
1567 
1568  CALL section_add_subsection(section, subsection)
1569  CALL section_release(subsection)
1570 
1571  END SUBROUTINE create_bs_section
1572 
1573 ! **************************************************************************************************
1574 !> \brief Create the topology section for FIST.. and the base is running running...
1575 !> Contains all information regarding topology to be read in input file..
1576 !> \param section the section to create
1577 !> \author teo
1578 ! **************************************************************************************************
1579  SUBROUTINE create_topology_section(section)
1580  TYPE(section_type), POINTER :: section
1581 
1582  TYPE(keyword_type), POINTER :: keyword
1583  TYPE(section_type), POINTER :: print_key, subsection
1584 
1585  cpassert(.NOT. ASSOCIATED(section))
1586  CALL section_create(section, __location__, name="TOPOLOGY", &
1587  description="Section specifying information regarding how to handle the topology"// &
1588  " for classical runs.", &
1589  n_keywords=5, n_subsections=0, repeats=.false.)
1590 
1591  NULLIFY (keyword, print_key)
1592  ! Logical
1593  CALL keyword_create(keyword, __location__, name="USE_ELEMENT_AS_KIND", &
1594  description="Kinds are generated according to the element name."// &
1595  " Default=True for SE and TB methods.", &
1596  usage="USE_ELEMENT_AS_KIND logical", &
1597  default_l_val=.false., lone_keyword_l_val=.true.)
1598  CALL section_add_keyword(section, keyword)
1599  CALL keyword_release(keyword)
1600 
1601  CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1602  variants=(/"CHARGE_O"/), &
1603  description="Read MM charges from the OCCUP field of PDB file.", &
1604  usage="CHARGE_OCCUP logical", &
1605  default_l_val=.false., lone_keyword_l_val=.true.)
1606  CALL section_add_keyword(section, keyword)
1607  CALL keyword_release(keyword)
1608 
1609  CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1610  variants=(/"CHARGE_B"/), &
1611  description="Read MM charges from the BETA field of PDB file.", &
1612  usage="CHARGE_BETA logical", &
1613  default_l_val=.false., lone_keyword_l_val=.true.)
1614  CALL section_add_keyword(section, keyword)
1615  CALL keyword_release(keyword)
1616 
1617  CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1618  description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
1619  " No limitations of number of digits.", &
1620  usage="CHARGE_EXTENDED logical", &
1621  default_l_val=.false., lone_keyword_l_val=.true.)
1622  CALL section_add_keyword(section, keyword)
1623  CALL keyword_release(keyword)
1624 
1625  CALL keyword_create(keyword, __location__, name="PARA_RES", &
1626  description="For a protein, each residue is now considered a molecule", &
1627  usage="PARA_RES logical", &
1628  default_l_val=.true., lone_keyword_l_val=.true.)
1629  CALL section_add_keyword(section, keyword)
1630  CALL keyword_release(keyword)
1631 
1632  CALL keyword_create(keyword, __location__, name="MOL_CHECK", &
1633  description="Check molecules have the same number of atom and names.", &
1634  usage="MOL_CHECK logical", &
1635  default_l_val=.true., lone_keyword_l_val=.true.)
1636  CALL section_add_keyword(section, keyword)
1637  CALL keyword_release(keyword)
1638 
1639  CALL keyword_create(keyword, __location__, name="USE_G96_VELOCITY", &
1640  description="Use the velocities in the G96 coordinate files as the starting velocity", &
1641  usage="USE_G96_VELOCITY logical", &
1642  default_l_val=.false., lone_keyword_l_val=.true.)
1643  CALL section_add_keyword(section, keyword)
1644  CALL keyword_release(keyword)
1645 
1646  ! Character
1647  CALL keyword_create(keyword, __location__, name="COORD_FILE_NAME", &
1648  variants=s2a("COORD_FILE"), &
1649  description="Specifies the filename that contains coordinates.", &
1650  usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
1651  CALL section_add_keyword(section, keyword)
1652  CALL keyword_release(keyword)
1653 
1654  CALL keyword_create(keyword, __location__, name="COORD_FILE_FORMAT", &
1655  variants=s2a("COORDINATE"), &
1656  description="Set up the way in which coordinates will be read.", &
1657  usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1658  enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
1659  enum_i_vals=(/do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
1660  do_coord_cif, do_coord_xtl, do_coord_cp2k/), &
1661  enum_desc=s2a( &
1662  "Coordinates read in the &COORD section of the input file", &
1663  "Coordinates provided through a PDB file format", &
1664  "Coordinates provided through an XYZ file format", &
1665  "Coordinates provided through a GROMOS96 file format", &
1666  "Coordinates provided through an AMBER file format", &
1667  "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1668  "Coordinates provided through a XTL (MSI native) file format", &
1669  "Read the coordinates in CP2K &COORD section format from an external file. "// &
1670  "NOTE: This file will be overwritten with the latest coordinates."), &
1671  default_i_val=do_coord_off)
1672  CALL section_add_keyword(section, keyword)
1673  CALL keyword_release(keyword)
1674 
1675  CALL keyword_create(keyword, __location__, name="NUMBER_OF_ATOMS", &
1676  variants=s2a("NATOMS", "NATOM"), &
1677  description="Optionally define the number of atoms read from an external file "// &
1678  "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1679  repeats=.false., &
1680  n_var=1, &
1681  type_of_var=integer_t, &
1682  default_i_val=-1, &
1683  usage="NATOMS 768000")
1684  CALL section_add_keyword(section, keyword)
1685  CALL keyword_release(keyword)
1686 
1687  CALL connectivity_framework(section, do_conn_generate)
1688 
1689  CALL keyword_create(keyword, __location__, name="DISABLE_EXCLUSION_LISTS", &
1690  description="Do not build any exclusion lists.", &
1691  usage="DISABLE_EXCLUSION_LISTS", &
1692  default_l_val=.false., lone_keyword_l_val=.true.)
1693  CALL section_add_keyword(section, keyword)
1694  CALL keyword_release(keyword)
1695 
1696  CALL keyword_create(keyword, __location__, name="EXCLUDE_VDW", &
1697  description="Specifies which kind of Van der Waals interaction to skip.", &
1698  usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1699  enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1700  enum_i_vals=(/do_skip_11, do_skip_12, do_skip_13, do_skip_14/), &
1701  default_i_val=do_skip_13)
1702  CALL section_add_keyword(section, keyword)
1703  CALL keyword_release(keyword)
1704 
1705  CALL keyword_create(keyword, __location__, name="EXCLUDE_EI", &
1706  description="Specifies which kind of Electrostatic interaction to skip.", &
1707  usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1708  enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
1709  enum_i_vals=(/do_skip_11, do_skip_12, do_skip_13, do_skip_14/), &
1710  default_i_val=do_skip_13)
1711  CALL section_add_keyword(section, keyword)
1712  CALL keyword_release(keyword)
1713 
1714  CALL keyword_create(keyword, __location__, name="AUTOGEN_EXCLUDE_LISTS", &
1715  description="When True, the exclude lists are solely based on"// &
1716  " the bond data in the topology. The (minimal)"// &
1717  " number of bonds between two atoms is used to"// &
1718  " determine if the atom pair is added to an"// &
1719  " exclusion list. When False, 1-2 exclusion is based"// &
1720  " on bonds in the topology, 1-3 exclusion is based"// &
1721  " on bonds and bends in the topology, 1-4 exclusion"// &
1722  " is based on bonds, bends and dihedrals in the"// &
1723  " topology. This implies that a missing dihedral in"// &
1724  " the topology will cause the corresponding 1-4 pair"// &
1725  " not to be in the exclusion list, in case 1-4"// &
1726  " exclusion is requested for VDW or EI interactions.", &
1727  usage="AUTOGEN_EXCLUDE_LISTS logical", &
1728  default_l_val=.false., lone_keyword_l_val=.true.)
1729  CALL section_add_keyword(section, keyword)
1730  CALL keyword_release(keyword)
1731 
1732  CALL keyword_create( &
1733  keyword, __location__, name="MULTIPLE_UNIT_CELL", &
1734  description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1735  "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1736  "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1737  "specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
1738  n_var=3, default_i_vals=(/1, 1, 1/), repeats=.false.)
1739  CALL section_add_keyword(section, keyword)
1740  CALL keyword_release(keyword)
1741 
1742  CALL keyword_create(keyword, __location__, name="MEMORY_PROGRESSION_FACTOR", &
1743  description="This keyword is quite technical and should normally not be changed by the user. It "// &
1744  "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1745  "memory used once the topology is built.", &
1746  n_var=1, default_r_val=1.2_dp, repeats=.false.)
1747  CALL section_add_keyword(section, keyword)
1748  CALL keyword_release(keyword)
1749 
1750  CALL cp_print_key_section_create(print_key, __location__, "DUMP_PDB", &
1751  description="controls the dumping of the PDB at the starting geometry", &
1752  print_level=debug_print_level, filename="dump")
1753  CALL section_add_subsection(section, print_key)
1754 
1755  CALL keyword_create(keyword, __location__, name="CHARGE_OCCUP", &
1756  variants=(/"CHARGE_O"/), &
1757  description="Write the MM charges to the OCCUP field of the PDB file", &
1758  usage="CHARGE_OCCUP logical", &
1759  default_l_val=.false., lone_keyword_l_val=.true.)
1760  CALL section_add_keyword(print_key, keyword)
1761  CALL keyword_release(keyword)
1762 
1763  CALL keyword_create(keyword, __location__, name="CHARGE_BETA", &
1764  variants=(/"CHARGE_B"/), &
1765  description="Write the MM charges to the BETA field of the PDB file", &
1766  usage="CHARGE_BETA logical", &
1767  default_l_val=.false., lone_keyword_l_val=.true.)
1768  CALL section_add_keyword(print_key, keyword)
1769  CALL keyword_release(keyword)
1770 
1771  CALL keyword_create(keyword, __location__, name="CHARGE_EXTENDED", &
1772  description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1773  usage="CHARGE_EXTENDED logical", &
1774  default_l_val=.false., lone_keyword_l_val=.true.)
1775  CALL section_add_keyword(print_key, keyword)
1776  CALL keyword_release(keyword)
1777 
1778  CALL section_release(print_key)
1779 
1780  CALL cp_print_key_section_create(print_key, __location__, "DUMP_PSF", &
1781  description="controls the dumping of the PSF connectivity", &
1782  print_level=debug_print_level, filename="dump")
1783  CALL section_add_subsection(section, print_key)
1784  CALL section_release(print_key)
1785 
1786  NULLIFY (subsection)
1787  CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
1788  CALL section_add_subsection(section, subsection)
1789  CALL section_release(subsection)
1790 
1791  CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
1792  CALL section_add_subsection(section, subsection)
1793  CALL section_release(subsection)
1794 
1795  CALL create_center_section(subsection)
1796  CALL section_add_subsection(section, subsection)
1797  CALL section_release(subsection)
1798 
1799  CALL create_generate_section(subsection)
1800  CALL section_add_subsection(section, subsection)
1801  CALL section_release(subsection)
1802 
1803  CALL create_molset_section(subsection)
1804  CALL section_add_subsection(section, subsection)
1805  CALL section_release(subsection)
1806 
1807  END SUBROUTINE create_topology_section
1808 
1809 ! **************************************************************************************************
1810 !> \brief Setup a list of fine exclusion elements
1811 !> \param section the section to create
1812 !> \param header ...
1813 !> \author Teodoro Laino [tlaino] - 12.2009
1814 ! **************************************************************************************************
1815  SUBROUTINE create_exclude_list_section(section, header)
1816  TYPE(section_type), POINTER :: section
1817  CHARACTER(LEN=*), INTENT(IN) :: header
1818 
1819  TYPE(keyword_type), POINTER :: keyword
1820 
1821  cpassert(.NOT. ASSOCIATED(section))
1822  NULLIFY (keyword)
1823  CALL section_create(section, __location__, trim(header), &
1824  description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1825  "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1826  "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1827  "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1828  "interactions. ", &
1829  n_keywords=1, n_subsections=0, repeats=.false.)
1830 
1831  CALL keyword_create(keyword, __location__, name="BOND", &
1832  description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1833  usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
1834  n_var=2)
1835  CALL section_add_keyword(section, keyword)
1836  CALL keyword_release(keyword)
1837  END SUBROUTINE create_exclude_list_section
1838 
1839 ! **************************************************************************************************
1840 !> \brief Specify keywords used to center molecule in the box
1841 !> \param section the section to create
1842 !> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
1843 ! **************************************************************************************************
1844  SUBROUTINE create_center_section(section)
1845  TYPE(section_type), POINTER :: section
1846 
1847  TYPE(keyword_type), POINTER :: keyword
1848 
1849  cpassert(.NOT. ASSOCIATED(section))
1850  NULLIFY (keyword)
1851  CALL section_create(section, __location__, "CENTER_COORDINATES", &
1852  description="Allows centering the coordinates of the system in the box. "// &
1853  "The centering point can be defined by the user.", &
1854  n_keywords=1, n_subsections=0, repeats=.false.)
1855 
1856  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1857  description="Controls the activation of the centering method", &
1858  usage="&CENTER_COORDINATES T", &
1859  default_l_val=.false., &
1860  lone_keyword_l_val=.true.)
1861  CALL section_add_keyword(section, keyword)
1862  CALL keyword_release(keyword)
1863 
1864  CALL keyword_create(keyword, __location__, name="CENTER_POINT", &
1865  description="Specify the point used for centering the coordinates. Default is to "// &
1866  "center the system in cell/2. ", type_of_var=real_t, n_var=3, &
1867  repeats=.false.)
1868  CALL section_add_keyword(section, keyword)
1869  CALL keyword_release(keyword)
1870  END SUBROUTINE create_center_section
1871 
1872 ! **************************************************************************************************
1873 !> \brief Specify keywords used to setup several molecules with few connectivity files
1874 !> \param section the section to create
1875 !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1876 ! **************************************************************************************************
1877  SUBROUTINE create_molset_section(section)
1878  TYPE(section_type), POINTER :: section
1879 
1880  TYPE(keyword_type), POINTER :: keyword
1881  TYPE(section_type), POINTER :: subsection, subsubsection
1882 
1883  cpassert(.NOT. ASSOCIATED(section))
1884  NULLIFY (keyword, subsection, subsubsection)
1885  CALL section_create(section, __location__, name="MOL_SET", &
1886  description="Specify the connectivity of a full system specifying the connectivity"// &
1887  " of the fragments of the system.", &
1888  n_keywords=2, n_subsections=0, repeats=.false.)
1889 
1890  ! MOLECULES
1891  CALL section_create(subsection, __location__, name="MOLECULE", &
1892  description="Specify information about the connectivity of single molecules", &
1893  n_keywords=2, n_subsections=0, repeats=.true.)
1894 
1895  CALL keyword_create(keyword, __location__, name="NMOL", &
1896  description="number of molecules ", &
1897  usage="NMOL {integer}", default_i_val=1)
1898  CALL section_add_keyword(subsection, keyword)
1899  CALL keyword_release(keyword)
1900 
1901  CALL connectivity_framework(subsection, do_conn_psf)
1902  CALL section_add_subsection(section, subsection)
1903  CALL section_release(subsection)
1904 
1905  ! MERGE MOLECULES
1906  CALL section_create(subsection, __location__, name="MERGE_MOLECULES", &
1907  description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
1908  " between the two or more molecules defined with independent connectivity.", &
1909  n_keywords=2, n_subsections=0, repeats=.false.)
1910 
1911  CALL section_create(subsubsection, __location__, name="bonds", &
1912  description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.false.)
1913  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1914  description="Two integer indexes per line defining the new bond."// &
1915  " Indexes must be relative to the full system and not to the single molecules", &
1916  repeats=.true., &
1917  usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
1918  CALL section_add_keyword(subsubsection, keyword)
1919  CALL keyword_release(keyword)
1920  CALL section_add_subsection(subsection, subsubsection)
1921  CALL section_release(subsubsection)
1922 
1923  CALL section_create(subsubsection, __location__, name="angles", &
1924  description="Defines new angles", n_keywords=2, n_subsections=0, &
1925  repeats=.false.)
1926  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1927  description="Three integer indexes per line defining the new angle"// &
1928  " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1929  usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
1930  CALL section_add_keyword(subsubsection, keyword)
1931  CALL keyword_release(keyword)
1932  CALL section_add_subsection(subsection, subsubsection)
1933  CALL section_release(subsubsection)
1934 
1935  CALL section_create(subsubsection, __location__, name="torsions", &
1936  description="Defines new torsions", n_keywords=2, n_subsections=0, &
1937  repeats=.false.)
1938  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1939  description="Four integer indexes per line defining the new torsion"// &
1940  " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1941  usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1942  CALL section_add_keyword(subsubsection, keyword)
1943  CALL keyword_release(keyword)
1944  CALL section_add_subsection(subsection, subsubsection)
1945  CALL section_release(subsubsection)
1946 
1947  CALL section_create(subsubsection, __location__, name="impropers", &
1948  description="Defines new impropers", n_keywords=2, n_subsections=0, &
1949  repeats=.false.)
1950  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1951  description="Four integer indexes per line defining the new improper"// &
1952  " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1953  usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
1954  CALL section_add_keyword(subsubsection, keyword)
1955  CALL keyword_release(keyword)
1956  CALL section_add_subsection(subsection, subsubsection)
1957  CALL section_release(subsubsection)
1958 
1959  CALL section_add_subsection(section, subsection)
1960  CALL section_release(subsection)
1961 
1962  END SUBROUTINE create_molset_section
1963 
1964 ! **************************************************************************************************
1965 !> \brief Specify keywords used to generate connectivity
1966 !> \param section the section to create
1967 !> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
1968 ! **************************************************************************************************
1969  SUBROUTINE create_generate_section(section)
1970  TYPE(section_type), POINTER :: section
1971 
1972  TYPE(keyword_type), POINTER :: keyword
1973  TYPE(section_type), POINTER :: subsection
1974 
1975  cpassert(.NOT. ASSOCIATED(section))
1976  NULLIFY (keyword, subsection)
1977  CALL section_create(section, __location__, name="GENERATE", &
1978  description="Setup of keywords controlling the generation of the connectivity", &
1979  n_keywords=2, n_subsections=0, repeats=.true.)
1980 
1981  CALL keyword_create(keyword, __location__, name="REORDER", &
1982  description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
1983  usage="REORDER <LOGICAL>", &
1984  default_l_val=.false., lone_keyword_l_val=.true.)
1985  CALL section_add_keyword(section, keyword)
1986  CALL keyword_release(keyword)
1987 
1988  CALL keyword_create(keyword, __location__, name="CREATE_MOLECULES", &
1989  description="Create molecules names and definition. Can be used to override the"// &
1990  " molecules specifications of a possible input connectivity or to create molecules"// &
1991  " specifications for file types as XYZ, missing of molecules definitions.", &
1992  usage="CREATE_MOLECULES <LOGICAL>", &
1993  default_l_val=.false., lone_keyword_l_val=.true.)
1994  CALL section_add_keyword(section, keyword)
1995  CALL keyword_release(keyword)
1996 
1997  CALL keyword_create(keyword, __location__, name="BONDPARM", &
1998  description="Used in conjunction with BONDPARM_FACTOR to "// &
1999  "help determine wheather there is bonding "// &
2000  "between two atoms based on a distance criteria. "// &
2001  "Can use covalent radii information or VDW radii information", &
2002  usage="BONDPARM (COVALENT||VDW)", &
2003  enum_c_vals=s2a("COVALENT", "VDW"), &
2004  enum_i_vals=(/do_bondparm_covalent, do_bondparm_vdw/), &
2005  default_i_val=do_bondparm_covalent)
2006  CALL section_add_keyword(section, keyword)
2007  CALL keyword_release(keyword)
2008 
2009  CALL keyword_create(keyword, __location__, name="BONDPARM_FACTOR", &
2010  description="Used in conjunction with BONDPARM to help "// &
2011  "determine wheather there is bonding between "// &
2012  "two atoms based on a distance criteria.", &
2013  usage="bondparm_factor {real}", default_r_val=1.1_dp)
2014  CALL section_add_keyword(section, keyword)
2015  CALL keyword_release(keyword)
2016 
2017  CALL keyword_create(keyword, __location__, name="BONDLENGTH_MAX", &
2018  description="Maximum distance to generate neighbor lists to build connectivity", &
2019  usage="BONDLENGTH_MAX <real>", &
2020  default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2021  unit_str="angstrom")
2022  CALL section_add_keyword(section, keyword)
2023  CALL keyword_release(keyword)
2024 
2025  CALL keyword_create(keyword, __location__, name="BONDLENGTH_MIN", &
2026  description="Minimum distance to generate neighbor lists to build connectivity", &
2027  usage="BONDLENGTH_MIN <real>", &
2028  default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="angstrom"), &
2029  unit_str="angstrom")
2030  CALL section_add_keyword(section, keyword)
2031  CALL keyword_release(keyword)
2032 
2033  ! BONDS
2034  CALL section_create(subsection, __location__, name="BOND", &
2035  description="Section used to add/remove bonds in the connectivity."// &
2036  " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2037  n_keywords=1, n_subsections=0, repeats=.true.)
2038 
2039  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2040  description="controls the activation of the bond", &
2041  usage="&BOND (ADD|REMOVE)", &
2042  enum_c_vals=s2a("ADD", "REMOVE"), &
2043  enum_i_vals=(/do_add, do_remove/), &
2044  default_i_val=do_add)
2045  CALL section_add_keyword(subsection, keyword)
2046  CALL keyword_release(keyword)
2047 
2048  CALL keyword_create(keyword, __location__, name="ATOMS", &
2049  description="Specifies two atomic index united by a covalent bond", &
2050  usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
2051  repeats=.true.)
2052  CALL section_add_keyword(subsection, keyword)
2053  CALL keyword_release(keyword)
2054 
2055  CALL section_add_subsection(section, subsection)
2056  CALL section_release(subsection)
2057 
2058  ! ANGLES
2059  CALL section_create(subsection, __location__, name="ANGLE", &
2060  description="Section used to add/remove angles in the connectivity."// &
2061  " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2062  n_keywords=1, n_subsections=0, repeats=.true.)
2063 
2064  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2065  description="controls the activation of the bond", &
2066  usage="&ANGLE (ADD|REMOVE)", &
2067  enum_c_vals=s2a("ADD", "REMOVE"), &
2068  enum_i_vals=(/do_add, do_remove/), &
2069  default_i_val=do_add)
2070  CALL section_add_keyword(subsection, keyword)
2071  CALL keyword_release(keyword)
2072 
2073  CALL keyword_create(keyword, __location__, name="ATOMS", &
2074  description="Specifies two atomic index united by a covalent bond", &
2075  usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
2076  repeats=.true.)
2077  CALL section_add_keyword(subsection, keyword)
2078  CALL keyword_release(keyword)
2079 
2080  CALL section_add_subsection(section, subsection)
2081  CALL section_release(subsection)
2082 
2083  ! TORSIONS
2084  CALL section_create(subsection, __location__, name="TORSION", &
2085  description="Section used to add/remove torsion in the connectivity."// &
2086  " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2087  n_keywords=1, n_subsections=0, repeats=.true.)
2088 
2089  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2090  description="controls the activation of the bond", &
2091  usage="&TORSION (ADD|REMOVE)", &
2092  enum_c_vals=s2a("ADD", "REMOVE"), &
2093  enum_i_vals=(/do_add, do_remove/), &
2094  default_i_val=do_add)
2095  CALL section_add_keyword(subsection, keyword)
2096  CALL keyword_release(keyword)
2097 
2098  CALL keyword_create(keyword, __location__, name="ATOMS", &
2099  description="Specifies two atomic index united by a covalent bond", &
2100  usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2101  repeats=.true.)
2102  CALL section_add_keyword(subsection, keyword)
2103  CALL keyword_release(keyword)
2104 
2105  CALL section_add_subsection(section, subsection)
2106  CALL section_release(subsection)
2107 
2108  ! IMPROPERS
2109  CALL section_create(subsection, __location__, name="IMPROPER", &
2110  description="Section used to add/remove improper in the connectivity."// &
2111  " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2112  n_keywords=1, n_subsections=0, repeats=.true.)
2113 
2114  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2115  description="controls the activation of the bond", &
2116  usage="&IMPROPER (ADD|REMOVE)", &
2117  enum_c_vals=s2a("ADD", "REMOVE"), &
2118  enum_i_vals=(/do_add, do_remove/), &
2119  default_i_val=do_add)
2120  CALL section_add_keyword(subsection, keyword)
2121  CALL keyword_release(keyword)
2122 
2123  CALL keyword_create(keyword, __location__, name="ATOMS", &
2124  description="Specifies two atomic index united by a covalent bond", &
2125  usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
2126  repeats=.true.)
2127  CALL section_add_keyword(subsection, keyword)
2128  CALL keyword_release(keyword)
2129 
2130  CALL section_add_subsection(section, subsection)
2131  CALL section_release(subsection)
2132 
2133  ! ISOLATED ATOMS
2134  CALL section_create(subsection, __location__, name="ISOLATED_ATOMS", &
2135  description=" This section specifies the atoms that one considers isolated. Useful when present "// &
2136  "ions in solution.", n_keywords=1, n_subsections=0, repeats=.false.)
2137  CALL keyword_create(keyword, __location__, name="LIST", &
2138  description="Specifies a list of atomic indexes of the isolated ion", &
2139  usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
2140  repeats=.true.)
2141  CALL section_add_keyword(subsection, keyword)
2142  CALL keyword_release(keyword)
2143 
2144  CALL section_add_subsection(section, subsection)
2145  CALL section_release(subsection)
2146 
2147  ! Neighbor lists keys and printing handling the construction of NL for the connectivity
2148  CALL create_neighbor_lists_section(subsection)
2149  CALL section_add_subsection(section, subsection)
2150  CALL section_release(subsection)
2151 
2152  CALL create_gen_print_section(subsection)
2153  CALL section_add_subsection(section, subsection)
2154  CALL section_release(subsection)
2155 
2156  END SUBROUTINE create_generate_section
2157 
2158 ! **************************************************************************************************
2159 !> \brief Create the print gen section
2160 !> \param section the section to create
2161 !> \author teo
2162 ! **************************************************************************************************
2163  SUBROUTINE create_gen_print_section(section)
2164  TYPE(section_type), POINTER :: section
2165 
2166  TYPE(section_type), POINTER :: print_key
2167 
2168  cpassert(.NOT. ASSOCIATED(section))
2169  CALL section_create(section, __location__, name="print", &
2170  description="Section of possible print options in GENERATE code.", &
2171  n_keywords=0, n_subsections=1, repeats=.false.)
2172 
2173  NULLIFY (print_key)
2174  CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
2175  description="Activates the printing of the neighbor lists used"// &
2176  " for generating the connectivity.", print_level=high_print_level, &
2177  filename="", unit_str="angstrom")
2178  CALL section_add_subsection(section, print_key)
2179  CALL section_release(print_key)
2180 
2181  CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
2182  description="Activates the printing of the subcells used for the "// &
2183  "generation of neighbor lists for connectivity.", &
2184  print_level=high_print_level, filename="__STD_OUT__")
2185  CALL section_add_subsection(section, print_key)
2186  CALL section_release(print_key)
2187 
2188  END SUBROUTINE create_gen_print_section
2189 
2190 ! **************************************************************************************************
2191 !> \brief Specify keywords used to define connectivity
2192 !> \param section the section to create
2193 !> \param default ...
2194 !> \author teo
2195 ! **************************************************************************************************
2196  SUBROUTINE connectivity_framework(section, default)
2197  TYPE(section_type), POINTER :: section
2198  INTEGER, INTENT(IN) :: default
2199 
2200  TYPE(keyword_type), POINTER :: keyword
2201 
2202  cpassert(ASSOCIATED(section))
2203  NULLIFY (keyword)
2204  CALL keyword_create(keyword, __location__, name="CONN_FILE_NAME", &
2205  variants=(/"CONN_FILE"/), &
2206  description="Specifies the filename that contains the molecular connectivity.", &
2207  usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
2208  CALL section_add_keyword(section, keyword)
2209  CALL keyword_release(keyword)
2210 
2211  CALL keyword_create(keyword, __location__, name="CONN_FILE_FORMAT", &
2212  variants=(/"CONNECTIVITY"/), &
2213  description="Ways to determine and generate a molecules. "// &
2214  "Default is to use GENERATE", &
2215  usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2216  enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
2217  enum_i_vals=(/do_conn_psf, &
2218  do_conn_psf_u, &
2219  do_conn_mol_set, &
2220  do_conn_generate, &
2221  do_conn_off, &
2222  do_conn_g87, &
2223  do_conn_g96, &
2224  do_conn_amb7, &
2225  do_conn_user/), &
2226  enum_desc=s2a("Use a PSF file to determine the connectivity."// &
2227  " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2228  "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2229  "Use multiple PSF (for now...) files to generate the whole system.", &
2230  "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2231  "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2232  "Use GROMOS G87 topology file.", &
2233  "Use GROMOS G96 topology file.", &
2234  "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2235  "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2236  "the COORD section. This option can be handy for the definition of molecules with QS "// &
2237  "or to save memory in the case of very large systems (use PARA_RES off)."), &
2238  default_i_val=default)
2239  CALL section_add_keyword(section, keyword)
2240  CALL keyword_release(keyword)
2241  END SUBROUTINE connectivity_framework
2242 
2243 ! **************************************************************************************************
2244 !> \brief Create CP2K input section for the DFT+U method parameters
2245 !> \param section ...
2246 !> \date 01.11.2007
2247 !> \author Matthias Krack (MK)
2248 !> \version 1.0
2249 ! **************************************************************************************************
2250  SUBROUTINE create_dft_plus_u_section(section)
2251 
2252  TYPE(section_type), POINTER :: section
2253 
2254  TYPE(keyword_type), POINTER :: keyword
2255  TYPE(section_type), POINTER :: subsection
2256 
2257  cpassert(.NOT. ASSOCIATED(section))
2258 
2259  CALL section_create(section, __location__, &
2260  name="DFT_PLUS_U", &
2261  description="Define the parameters for a DFT+U run", &
2262  n_keywords=3, &
2263  n_subsections=1, &
2264  repeats=.false.)
2265  NULLIFY (keyword)
2266 
2267  CALL keyword_create(keyword, __location__, &
2268  name="_SECTION_PARAMETERS_", &
2269  description="Controls the activation of the DFT+U section", &
2270  usage="&DFT_PLUS_U ON", &
2271  default_l_val=.false., &
2272  lone_keyword_l_val=.true.)
2273  CALL section_add_keyword(section, keyword)
2274  CALL keyword_release(keyword)
2275 
2276  CALL keyword_create(keyword, __location__, &
2277  name="L", &
2278  description="Angular momentum quantum number of the "// &
2279  "orbitals to which the correction is applied", &
2280  repeats=.false., &
2281  n_var=1, &
2282  type_of_var=integer_t, &
2283  default_i_val=-1, &
2284  usage="L 2")
2285  CALL section_add_keyword(section, keyword)
2286  CALL keyword_release(keyword)
2287 
2288  CALL keyword_create(keyword, __location__, &
2289  name="U_MINUS_J", &
2290  variants=(/"U_EFF"/), &
2291  description="Effective parameter U(eff) = U - J", &
2292  repeats=.false., &
2293  n_var=1, &
2294  type_of_var=real_t, &
2295  default_r_val=0.0_dp, &
2296  unit_str="au_e", &
2297  usage="U_MINUS_J [eV] 1.4")
2298  CALL section_add_keyword(section, keyword)
2299  CALL keyword_release(keyword)
2300 
2301  CALL keyword_create(keyword, __location__, &
2302  name="N", &
2303  description="principal quantum number of the "// &
2304  "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2305  repeats=.false., &
2306  n_var=1, &
2307  type_of_var=integer_t, &
2308  default_i_val=-1, &
2309  usage="N 2")
2310  CALL section_add_keyword(section, keyword)
2311  CALL keyword_release(keyword)
2312 
2313  CALL keyword_create(keyword, __location__, &
2314  name="U", &
2315  description="U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2316  repeats=.false., &
2317  n_var=1, &
2318  type_of_var=real_t, &
2319  default_r_val=0.0_dp, &
2320  unit_str="au_e", &
2321  usage="U [eV] 1.4")
2322  CALL section_add_keyword(section, keyword)
2323  CALL keyword_release(keyword)
2324 
2325  CALL keyword_create(keyword, __location__, &
2326  name="J", &
2327  description="J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2328  repeats=.false., &
2329  n_var=1, &
2330  type_of_var=real_t, &
2331  default_r_val=0.0_dp, &
2332  unit_str="au_e", &
2333  usage="J [eV] 1.4")
2334  CALL section_add_keyword(section, keyword)
2335  CALL keyword_release(keyword)
2336 
2337  CALL keyword_create(keyword, __location__, &
2338  name="alpha", &
2339  description="alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2340  repeats=.false., &
2341  n_var=1, &
2342  type_of_var=real_t, &
2343  default_r_val=0.0_dp, &
2344  unit_str="au_e", &
2345  usage="alpha [eV] 1.4")
2346  CALL section_add_keyword(section, keyword)
2347  CALL keyword_release(keyword)
2348 
2349  CALL keyword_create(keyword, __location__, &
2350  name="beta", &
2351  description="beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2352  repeats=.false., &
2353  n_var=1, &
2354  type_of_var=real_t, &
2355  default_r_val=0.0_dp, &
2356  unit_str="au_e", &
2357  usage="beta [eV] 1.4")
2358  CALL section_add_keyword(section, keyword)
2359  CALL keyword_release(keyword)
2360 
2361  CALL keyword_create(keyword, __location__, &
2362  name="J0", &
2363  description="J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2364  repeats=.false., &
2365  n_var=1, &
2366  type_of_var=real_t, &
2367  default_r_val=0.0_dp, &
2368  unit_str="au_e", &
2369  usage="J0 [eV] 1.4")
2370  CALL section_add_keyword(section, keyword)
2371  CALL keyword_release(keyword)
2372 
2373  CALL keyword_create(keyword, __location__, &
2374  name="occupation", &
2375  description="number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2376  repeats=.false., &
2377  n_var=1, &
2378  type_of_var=real_t, &
2379  default_r_val=0.0_dp, &
2380  usage="occupation 6")
2381  CALL section_add_keyword(section, keyword)
2382  CALL keyword_release(keyword)
2383 
2384  CALL keyword_create(keyword, __location__, &
2385  name="U_RAMPING", &
2386  description="Increase the effective U parameter stepwise using the specified "// &
2387  "increment until the target value given by U_MINUS_J is reached.", &
2388  repeats=.false., &
2389  n_var=1, &
2390  type_of_var=real_t, &
2391  default_r_val=0.0_dp, &
2392  unit_str="au_e", &
2393  usage="U_RAMPING [eV] 0.1")
2394  CALL section_add_keyword(section, keyword)
2395  CALL keyword_release(keyword)
2396 
2397  CALL keyword_create(keyword, __location__, &
2398  name="EPS_U_RAMPING", &
2399  description="Threshold value (SCF convergence) for incrementing the effective "// &
2400  "U value when U ramping is active.", &
2401  repeats=.false., &
2402  n_var=1, &
2403  type_of_var=real_t, &
2404  default_r_val=1.0e-5_dp, &
2405  usage="EPS_U_RAMPING 1.0E-6")
2406  CALL section_add_keyword(section, keyword)
2407  CALL keyword_release(keyword)
2408 
2409  CALL keyword_create(keyword, __location__, &
2410  name="INIT_U_RAMPING_EACH_SCF", &
2411  description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2412  "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2413  repeats=.false., &
2414  default_l_val=.false., &
2415  lone_keyword_l_val=.true., &
2416  usage="INIT_U_RAMPING_EACH_SCF on")
2417  CALL section_add_keyword(section, keyword)
2418  CALL keyword_release(keyword)
2419 
2420  NULLIFY (subsection)
2421 
2422  CALL section_create(subsection, __location__, &
2423  name="ENFORCE_OCCUPATION", &
2424  description="Enforce and control a special (initial) orbital occupation. "// &
2425  "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2426  "It should only be used to prepare an initial configuration. An "// &
2427  "inadequate parameter choice can easily inhibit SCF convergence.", &
2428  n_keywords=5, &
2429  n_subsections=0, &
2430  repeats=.false.)
2431 
2432  CALL keyword_create(keyword, __location__, &
2433  name="_SECTION_PARAMETERS_", &
2434  description="Controls the activation of the ENFORCE_OCCUPATION section", &
2435  usage="&ENFORCE_OCCUPATION ON", &
2436  default_l_val=.false., &
2437  lone_keyword_l_val=.true.)
2438  CALL section_add_keyword(subsection, keyword)
2439  CALL keyword_release(keyword)
2440 
2441  CALL keyword_create(keyword, __location__, name="NELEC", &
2442  variants=(/"N_ELECTRONS"/), &
2443  description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2444  repeats=.false., &
2445  n_var=-1, &
2446  type_of_var=real_t, &
2447  default_r_val=0.0_dp, &
2448  usage="NELEC 5.0 4.0")
2449  CALL section_add_keyword(subsection, keyword)
2450  CALL keyword_release(keyword)
2451 
2452  CALL keyword_create(keyword, __location__, &
2453  name="ORBITALS", &
2454  variants=(/"M"/), &
2455  description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2456  "the range -L to L defining the M values of the spherical orbitals is expected.", &
2457  repeats=.false., &
2458  n_var=-1, &
2459  type_of_var=integer_t, &
2460  default_i_val=0, &
2461  usage="ORBITALS 0 +1 -1")
2462  CALL section_add_keyword(subsection, keyword)
2463  CALL keyword_release(keyword)
2464 
2465  CALL keyword_create(keyword, __location__, &
2466  name="EPS_SCF", &
2467  description="The occupation constraint is enforced until this threshold value "// &
2468  "for the SCF convergence criterion is reached", &
2469  repeats=.false., &
2470  n_var=1, &
2471  type_of_var=real_t, &
2472  default_r_val=1.0e30_dp, &
2473  usage="EPS_SCF 0.001")
2474  CALL section_add_keyword(subsection, keyword)
2475  CALL keyword_release(keyword)
2476 
2477  CALL keyword_create(keyword, __location__, &
2478  name="MAX_SCF", &
2479  description="The occupation constraint is applied for this number of initial SCF iterations", &
2480  repeats=.false., &
2481  n_var=1, &
2482  type_of_var=integer_t, &
2483  default_i_val=-1, &
2484  usage="MAX_SCF 5")
2485  CALL section_add_keyword(subsection, keyword)
2486  CALL keyword_release(keyword)
2487 
2488  CALL keyword_create(keyword, __location__, &
2489  name="SMEAR", &
2490  description="The occupation constraint is applied with smearing", &
2491  repeats=.false., &
2492  default_l_val=.false., &
2493  lone_keyword_l_val=.true., &
2494  usage="SMEAR ON")
2495  CALL section_add_keyword(subsection, keyword)
2496  CALL keyword_release(keyword)
2497 
2498  CALL section_add_subsection(section, subsection)
2499  CALL section_release(subsection)
2500 
2501  END SUBROUTINE create_dft_plus_u_section
2502 
2503 END MODULE input_cp2k_subsys
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::guidon2010
integer, save, public guidon2010
Definition: bibliography.F:43
bibliography::goedecker1996
integer, save, public goedecker1996
Definition: bibliography.F:43
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition: bibliography.F:43
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition: bibliography.F:43
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition: bibliography.F:43
bibliography::krack2005
integer, save, public krack2005
Definition: bibliography.F:43
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition: cell_types.F:42
cell_types::cell_sym_monoclinic
integer, parameter, public cell_sym_monoclinic
Definition: cell_types.F:29
cell_types::use_perd_y
integer, parameter, public use_perd_y
Definition: cell_types.F:42
cell_types::cell_sym_triclinic
integer, parameter, public cell_sym_triclinic
Definition: cell_types.F:29
cell_types::cell_sym_tetragonal_ab
integer, parameter, public cell_sym_tetragonal_ab
Definition: cell_types.F:29
cell_types::use_perd_xz
integer, parameter, public use_perd_xz
Definition: cell_types.F:42
cell_types::cell_sym_rhombohedral
integer, parameter, public cell_sym_rhombohedral
Definition: cell_types.F:29
cell_types::use_perd_x
integer, parameter, public use_perd_x
Definition: cell_types.F:42
cell_types::cell_sym_tetragonal_ac
integer, parameter, public cell_sym_tetragonal_ac
Definition: cell_types.F:29
cell_types::use_perd_z
integer, parameter, public use_perd_z
Definition: cell_types.F:42
cell_types::use_perd_yz
integer, parameter, public use_perd_yz
Definition: cell_types.F:42
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition: cell_types.F:42
cell_types::cell_sym_hexagonal_gamma_60
integer, parameter, public cell_sym_hexagonal_gamma_60
Definition: cell_types.F:29
cell_types::cell_sym_orthorhombic
integer, parameter, public cell_sym_orthorhombic
Definition: cell_types.F:29
cell_types::cell_sym_none
integer, parameter, public cell_sym_none
Definition: cell_types.F:29
cell_types::cell_sym_hexagonal_gamma_120
integer, parameter, public cell_sym_hexagonal_gamma_120
Definition: cell_types.F:29
cell_types::cell_sym_monoclinic_gamma_ab
integer, parameter, public cell_sym_monoclinic_gamma_ab
Definition: cell_types.F:29
cell_types::cell_sym_cubic
integer, parameter, public cell_sym_cubic
Definition: cell_types.F:29
cell_types::use_perd_xy
integer, parameter, public use_perd_xy
Definition: cell_types.F:42
cell_types::cell_sym_tetragonal_bc
integer, parameter, public cell_sym_tetragonal_bc
Definition: cell_types.F:29
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition: cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition: cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition: cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition: cp_output_handling.F:174
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition: cp_units.F:1150
header
Definition: header.F:13
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_remove
integer, parameter, public do_remove
Definition: input_constants.F:615
input_constants::do_conn_g87
integer, parameter, public do_conn_g87
Definition: input_constants.F:412
input_constants::do_coord_crd
integer, parameter, public do_coord_crd
Definition: input_constants.F:412
input_constants::do_skip_13
integer, parameter, public do_skip_13
Definition: input_constants.F:412
input_constants::do_coord_xtl
integer, parameter, public do_coord_xtl
Definition: input_constants.F:412
input_constants::do_conn_psf_u
integer, parameter, public do_conn_psf_u
Definition: input_constants.F:412
input_constants::do_bondparm_covalent
integer, parameter, public do_bondparm_covalent
Definition: input_constants.F:412
input_constants::dump_pdb
integer, parameter, public dump_pdb
Definition: input_constants.F:375
input_constants::do_conn_off
integer, parameter, public do_conn_off
Definition: input_constants.F:412
input_constants::do_bondparm_vdw
integer, parameter, public do_bondparm_vdw
Definition: input_constants.F:412
input_constants::do_conn_user
integer, parameter, public do_conn_user
Definition: input_constants.F:412
input_constants::do_coord_cif
integer, parameter, public do_coord_cif
Definition: input_constants.F:412
input_constants::do_conn_amb7
integer, parameter, public do_conn_amb7
Definition: input_constants.F:412
input_constants::do_cell_cif
integer, parameter, public do_cell_cif
Definition: input_constants.F:83
input_constants::do_cell_xsc
integer, parameter, public do_cell_xsc
Definition: input_constants.F:83
input_constants::do_conn_psf
integer, parameter, public do_conn_psf
Definition: input_constants.F:412
input_constants::do_skip_12
integer, parameter, public do_skip_12
Definition: input_constants.F:412
input_constants::do_add
integer, parameter, public do_add
Definition: input_constants.F:615
input_constants::do_conn_generate
integer, parameter, public do_conn_generate
Definition: input_constants.F:412
input_constants::do_conn_mol_set
integer, parameter, public do_conn_mol_set
Definition: input_constants.F:412
input_constants::do_conn_g96
integer, parameter, public do_conn_g96
Definition: input_constants.F:412
input_constants::do_coord_pdb
integer, parameter, public do_coord_pdb
Definition: input_constants.F:412
input_constants::do_skip_11
integer, parameter, public do_skip_11
Definition: input_constants.F:412
input_constants::do_cell_cp2k
integer, parameter, public do_cell_cp2k
Definition: input_constants.F:83
input_constants::do_skip_14
integer, parameter, public do_skip_14
Definition: input_constants.F:412
input_constants::gaussian
integer, parameter, public gaussian
Definition: input_constants.F:153
input_constants::do_coord_xyz
integer, parameter, public do_coord_xyz
Definition: input_constants.F:412
input_constants::do_coord_off
integer, parameter, public do_coord_off
Definition: input_constants.F:412
input_constants::do_coord_g96
integer, parameter, public do_coord_g96
Definition: input_constants.F:412
input_constants::do_coord_cp2k
integer, parameter, public do_coord_cp2k
Definition: input_constants.F:412
input_cp2k_colvar
Definition: input_cp2k_colvar.F:13
input_cp2k_colvar::create_colvar_section
recursive subroutine, public create_colvar_section(section, skip_recursive_colvar)
creates the colvar section
Definition: input_cp2k_colvar.F:63
input_cp2k_mm
creates the mm section of the input
Definition: input_cp2k_mm.F:16
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition: input_cp2k_mm.F:1252
input_cp2k_subsys
builds the subsystem section of the input
Definition: input_cp2k_subsys.F:14
input_cp2k_subsys::create_subsys_section
subroutine, public create_subsys_section(section)
creates the structure of a subsys, i.e. a full set of atoms+mol+bounds+cell
Definition: input_cp2k_subsys.F:276
input_cp2k_subsys::create_rng_section
subroutine, public create_rng_section(section)
Creates the random number restart section.
Definition: input_cp2k_subsys.F:251
input_cp2k_subsys::create_basis_section
subroutine, public create_basis_section(section)
Creates the &BASIS section.
Definition: input_cp2k_subsys.F:849
input_cp2k_subsys::create_structure_data_section
subroutine, public create_structure_data_section(print_key)
creates structure data section for output.. both subsys (for initialization) and motion section....
Definition: input_cp2k_subsys.F:654
input_cp2k_subsys::create_cell_section
subroutine, public create_cell_section(section, periodic)
creates the cell section
Definition: input_cp2k_subsys.F:80
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::bohr
real(kind=dp), parameter, public bohr
Definition: physcon.F:147
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition: string_utilities.F:29