(git:ccc2433)
input_cp2k_atom.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 input structure for the ATOM module
10 !> \author jgh
11 ! **************************************************************************************************
12 MODULE input_cp2k_atom
13  USE cp_output_handling, ONLY: cp_print_key_section_create,&
14  debug_print_level,&
15  high_print_level,&
16  medium_print_level,&
17  silent_print_level
18  USE input_constants, ONLY: &
19  atom_basis_run, atom_energy_run, atom_no_run, atom_pseudo_run, barrier_conf, &
20  contracted_gto, do_analytic, do_dkh0_atom, do_dkh1_atom, do_dkh2_atom, do_dkh3_atom, &
21  do_gapw_gcs, do_gapw_gct, do_gapw_log, do_nonrel_atom, do_numeric, do_rhf_atom, &
22  do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_semi_analytic, do_uhf_atom, do_uks_atom, &
23  do_zoramp_atom, ecp_pseudo, gaussian, geometrical_gto, gth_pseudo, no_conf, no_pseudo, &
24  numerical, poly_conf, sgp_pseudo, slater, upf_pseudo
25  USE input_cp2k_xc, ONLY: create_xc_section
26  USE input_keyword_types, ONLY: keyword_create,&
27  keyword_release,&
28  keyword_type
29  USE input_section_types, ONLY: section_add_keyword,&
30  section_add_subsection,&
31  section_create,&
32  section_release,&
33  section_type
34  USE input_val_types, ONLY: char_t,&
35  integer_t,&
36  lchar_t,&
37  logical_t,&
38  real_t
39  USE kinds, ONLY: dp
40  USE string_utilities, ONLY: s2a
41 #include "./base/base_uses.f90"
42 
43  IMPLICIT NONE
44  PRIVATE
45 
46  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
47  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_atom'
48 
49  PUBLIC :: create_atom_section
50 
51 ! **************************************************************************************************
52 
53 CONTAINS
54 
55 ! **************************************************************************************************
56 !> \brief Creates the input section for the atom code
57 !> \param section the section to create
58 !> \author jgh
59 ! **************************************************************************************************
60  SUBROUTINE create_atom_section(section)
61  TYPE(section_type), POINTER :: section
62 
63  TYPE(keyword_type), POINTER :: keyword
64  TYPE(section_type), POINTER :: subsection
65 
66  cpassert(.NOT. ASSOCIATED(section))
67  CALL section_create(section, __location__, name="ATOM", &
68  description="Section handling input for atomic calculations.", &
69  n_keywords=1, n_subsections=1, repeats=.false.)
70  NULLIFY (keyword, subsection)
71 
72  CALL keyword_create(keyword, __location__, name="ATOMIC_NUMBER", &
73  description="Specify the atomic number", &
74  default_i_val=1)
75  CALL section_add_keyword(section, keyword)
76  CALL keyword_release(keyword)
77 
78  CALL keyword_create(keyword, __location__, name="ELEMENT", &
79  description="Specify the element to be calculated", &
80  usage="ELEMENT char", n_var=1, type_of_var=char_t, &
81  default_c_val="H")
82  CALL section_add_keyword(section, keyword)
83  CALL keyword_release(keyword)
84 
85  CALL keyword_create(keyword, __location__, name="RUN_TYPE", &
86  description="Type of run that you want to perform "// &
87  "[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] ", &
88  usage="RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)", &
89  default_i_val=atom_energy_run, &
90  enum_c_vals=s2a("NONE", "ENERGY", "BASIS_OPTIMIZATION", "PSEUDOPOTENTIAL_OPTIMIZATION"), &
91  enum_i_vals=(/atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run/), &
92  enum_desc=s2a("Perform no run", &
93  "Perform energy optimization", &
94  "Perform basis optimization", &
95  "Perform pseudopotential optimization"))
96  CALL section_add_keyword(section, keyword)
97  CALL keyword_release(keyword)
98 
99  CALL keyword_create(keyword, __location__, name="COULOMB_INTEGRALS", &
100  description="Method to calculate Coulomb integrals", &
101  usage="COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", &
102  default_i_val=do_numeric, &
103  enum_c_vals=(/"ANALYTIC ", &
104  "SEMI_ANALYTIC ", &
105  "NUMERIC "/), &
106  enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), &
107  enum_desc=s2a("Use analytical method", &
108  "Use semi-analytical method", &
109  "Use numerical method"))
110  CALL section_add_keyword(section, keyword)
111  CALL keyword_release(keyword)
112 
113  CALL keyword_create(keyword, __location__, name="EXCHANGE_INTEGRALS", &
114  description="Method to calculate Exchange integrals", &
115  usage="EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", &
116  default_i_val=do_numeric, &
117  enum_c_vals=(/"ANALYTIC ", &
118  "SEMI_ANALYTIC ", &
119  "NUMERIC "/), &
120  enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), &
121  enum_desc=s2a("Use analytical method. Not available for longrange Hartree-Fock", &
122  "Use semi-analytical method", &
123  "Use numerical method"))
124  CALL section_add_keyword(section, keyword)
125  CALL keyword_release(keyword)
126 
127  CALL keyword_create(keyword, __location__, name="CORE", &
128  description="Specifies the core electrons for a pseudopotential", &
129  usage="CORE 1s2 ... or CORE [Ne] or CORE none for 0 electron cores", repeats=.false., &
130  n_var=-1, type_of_var=char_t)
131  CALL section_add_keyword(section, keyword)
132  CALL keyword_release(keyword)
133 
134  CALL keyword_create(keyword, __location__, name="ELECTRON_CONFIGURATION", &
135  description="Specifies the electron configuration. "// &
136  "Optional the multiplicity (m) and a core state [XX] can be declared", &
137  usage="ELECTRON_CONFIGURATION (1) [Ne] 3s2 ... ", repeats=.true., &
138  n_var=-1, type_of_var=char_t)
139  CALL section_add_keyword(section, keyword)
140  CALL keyword_release(keyword)
141 
142  CALL keyword_create(keyword, __location__, name="MAX_ANGULAR_MOMENTUM", &
143  description="Specifies the largest angular momentum calculated [0-3]", &
144  usage="MAX_ANGULAR_MOMENTUM 3", repeats=.false., &
145  default_i_val=3)
146  CALL section_add_keyword(section, keyword)
147  CALL keyword_release(keyword)
148 
149  CALL keyword_create(keyword, __location__, name="CALCULATE_STATES", &
150  description="Specifies the number of states calculated per l value", &
151  usage="CALCULATE_STATES 5 5 5 3 ", repeats=.false., &
152  default_i_val=0, n_var=-1, type_of_var=integer_t)
153  CALL section_add_keyword(section, keyword)
154  CALL keyword_release(keyword)
155 
156  CALL keyword_create(keyword, __location__, name="USE_GAUSS_HERMITE", &
157  description="Whether a Gauss-Hermite grid is to be used for the numerical integration of "// &
158  "longrange exchange integrals", &
159  usage="USE_GAUSS_HERMITE TRUE", repeats=.false., &
160  default_l_val=.false.)
161  CALL section_add_keyword(section, keyword)
162  CALL keyword_release(keyword)
163 
164  CALL keyword_create(keyword, __location__, name="GRID_POINTS_GH", &
165  description="Number of grid points for Gauss-Hermite grid", &
166  usage="GRID_POINTS_GH 100", repeats=.false., &
167  default_i_val=100)
168  CALL section_add_keyword(section, keyword)
169  CALL keyword_release(keyword)
170 
171  CALL create_atom_print_section(subsection)
172  CALL section_add_subsection(section, subsection)
173  CALL section_release(subsection)
174 
175  CALL create_atom_aebasis_section(subsection)
176  CALL section_add_subsection(section, subsection)
177  CALL section_release(subsection)
178 
179  CALL create_atom_ppbasis_section(subsection)
180  CALL section_add_subsection(section, subsection)
181  CALL section_release(subsection)
182 
183  CALL create_atom_method_section(subsection)
184  CALL section_add_subsection(section, subsection)
185  CALL section_release(subsection)
186 
187  CALL create_optimization_section(subsection)
188  CALL section_add_subsection(section, subsection)
189  CALL section_release(subsection)
190 
191  CALL create_potential_section(subsection)
192  CALL section_add_subsection(section, subsection)
193  CALL section_release(subsection)
194 
195  CALL create_powell_section(subsection)
196  CALL section_add_subsection(section, subsection)
197  CALL section_release(subsection)
198 
199  END SUBROUTINE create_atom_section
200 
201 ! **************************************************************************************************
202 !> \brief Create the print atom section
203 !> \param section the section to create
204 !> \author jgh
205 ! **************************************************************************************************
206  SUBROUTINE create_atom_print_section(section)
207  TYPE(section_type), POINTER :: section
208 
209  TYPE(keyword_type), POINTER :: keyword
210  TYPE(section_type), POINTER :: print_key, subsection
211 
212  cpassert(.NOT. ASSOCIATED(section))
213  CALL section_create(section, __location__, name="print", &
214  description="Section of possible print options specific of the ATOM code.", &
215  n_keywords=0, n_subsections=1, repeats=.false.)
216 
217  NULLIFY (print_key, keyword)
218 
219  ! Print key section
220  CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
221  description="Controls the printing of the banner of the ATOM program", &
222  print_level=silent_print_level, filename="__STD_OUT__")
223  CALL section_add_subsection(section, print_key)
224  CALL section_release(print_key)
225 
226  ! Print key section
227  CALL cp_print_key_section_create(print_key, __location__, "METHOD_INFO", &
228  description="Controls the printing of method information", &
229  print_level=medium_print_level, filename="__STD_OUT__")
230  CALL section_add_subsection(section, print_key)
231  CALL section_release(print_key)
232 
233  ! Print key section
234  CALL cp_print_key_section_create(print_key, __location__, "BASIS_SET", &
235  description="Controls the printing of the basis sets", &
236  print_level=high_print_level, filename="__STD_OUT__")
237  CALL section_add_subsection(section, print_key)
238  CALL section_release(print_key)
239 
240  ! Print key section
241  CALL cp_print_key_section_create(print_key, __location__, "POTENTIAL", &
242  description="Controls the printing of the potentials", &
243  print_level=high_print_level, filename="__STD_OUT__")
244  CALL section_add_subsection(section, print_key)
245  CALL section_release(print_key)
246 
247  ! Print key section
248  CALL cp_print_key_section_create( &
249  print_key, __location__, "FIT_DENSITY", &
250  description="Fit the total electronic density to a linear combination of Gaussian functions", &
251  print_level=high_print_level, filename="__STD_OUT__")
252  CALL keyword_create(keyword, __location__, name="NUM_GTO", &
253  description="Number of Gaussian type functions for density fit", &
254  usage="NUM_GTO integer ", type_of_var=integer_t, &
255  default_i_val=40)
256  CALL section_add_keyword(print_key, keyword)
257  CALL keyword_release(keyword)
258  CALL section_add_subsection(section, print_key)
259  CALL section_release(print_key)
260 
261  ! Print key section
262  CALL cp_print_key_section_create(print_key, __location__, "FIT_KGPOT", &
263  description="Fit an approximation to the non-additive"// &
264  " kinetic energy potential used in KG", &
265  print_level=high_print_level, filename="__STD_OUT__")
266  CALL keyword_create(keyword, __location__, name="NUM_GAUSSIAN", &
267  description="Number of Gaussian terms for the fit", &
268  usage="NUM_GAUSSIAN integer ", type_of_var=integer_t, &
269  default_i_val=1)
270  CALL section_add_keyword(print_key, keyword)
271  CALL keyword_release(keyword)
272  CALL keyword_create(keyword, __location__, name="NUM_POLYNOM", &
273  description="Number of terms in the polynomial expansion", &
274  usage="NUM_POLYNOM integer ", type_of_var=integer_t, &
275  default_i_val=4)
276  CALL section_add_keyword(print_key, keyword)
277  CALL keyword_release(keyword)
278  CALL section_add_subsection(section, print_key)
279  CALL section_release(print_key)
280 
281  ! Print key section
282  CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_BASIS", &
283  description="Calculate a response basis set contraction scheme", &
284  print_level=high_print_level, filename="__STD_OUT__")
285  CALL keyword_create(keyword, __location__, name="DELTA_CHARGE", &
286  description="Variation of charge used in finite difference calculation", &
287  usage="DELTA_CHARGE real ", type_of_var=real_t, &
288  default_r_val=0.05_dp)
289  CALL section_add_keyword(print_key, keyword)
290  CALL keyword_release(keyword)
291  CALL keyword_create(keyword, __location__, name="DERIVATIVES", &
292  description="Number of wavefunction derivatives to calculate", &
293  usage="DERIVATIVES integer ", type_of_var=integer_t, &
294  default_i_val=2)
295  CALL section_add_keyword(print_key, keyword)
296  CALL keyword_release(keyword)
297  CALL section_add_subsection(section, print_key)
298  CALL section_release(print_key)
299 
300  ! Print key section
301  CALL cp_print_key_section_create(print_key, __location__, "GEOMETRICAL_RESPONSE_BASIS", &
302  description="Calculate a response basis set based on a set of geometrical exponents", &
303  print_level=high_print_level, filename="__STD_OUT__")
304  !
305  CALL keyword_create(keyword, __location__, name="DELTA_CHARGE", &
306  description="Variation of charge used in finite difference calculation", &
307  usage="DELTA_CHARGE real ", type_of_var=real_t, &
308  default_r_val=0.05_dp)
309  CALL section_add_keyword(print_key, keyword)
310  CALL keyword_release(keyword)
311  !
312  CALL keyword_create(keyword, __location__, name="DERIVATIVES", &
313  description="Number of wavefunction derivatives to calculate", &
314  usage="DERIVATIVES integer ", type_of_var=integer_t, &
315  default_i_val=3)
316  CALL section_add_keyword(print_key, keyword)
317  CALL keyword_release(keyword)
318  !
319  CALL keyword_create(keyword, __location__, name="QUADRATURE", &
320  description="Algorithm to construct the atomic radial grids", &
321  usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", &
322  enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
323  enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
324  enum_desc=s2a("Gauss-Chebyshev quadrature", &
325  "Transformed Gauss-Chebyshev quadrature", &
326  "Logarithmic transformed Gauss-Chebyshev quadrature"), &
327  default_i_val=do_gapw_log)
328  CALL section_add_keyword(print_key, keyword)
329  CALL keyword_release(keyword)
330  !
331  CALL keyword_create(keyword, __location__, name="GRID_POINTS", &
332  description="Number of radial grid points", &
333  usage="GRID_POINTS integer", &
334  default_i_val=400)
335  CALL section_add_keyword(print_key, keyword)
336  CALL keyword_release(keyword)
337  !
338  CALL keyword_create(keyword, __location__, name="NUM_GTO_CORE", &
339  description="Number of Gaussian type functions for s, p, d, ... "// &
340  "for the main body of the basis", &
341  usage="NUM_GTO 6 ", n_var=1, type_of_var=integer_t, &
342  default_i_val=-1)
343  CALL section_add_keyword(print_key, keyword)
344  CALL keyword_release(keyword)
345  CALL keyword_create(keyword, __location__, name="NUM_GTO_EXTENDED", &
346  description="Number of Gaussian type functions for s, p, d, ... "// &
347  "for the extension set", &
348  usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, &
349  default_i_val=-1)
350  CALL section_add_keyword(print_key, keyword)
351  CALL keyword_release(keyword)
352  CALL keyword_create(keyword, __location__, name="NUM_GTO_POLARIZATION", &
353  description="Number of Gaussian type functions for the polarization set", &
354  usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, &
355  default_i_val=-1)
356  CALL section_add_keyword(print_key, keyword)
357  CALL keyword_release(keyword)
358  CALL keyword_create(keyword, __location__, name="EXTENSION_BASIS", &
359  description="Number of basis functions for s, p, d, ... "// &
360  "for the extension set", &
361  usage="EXTENSION_BASIS 4 3 2 1 ", n_var=-1, type_of_var=integer_t, &
362  default_i_val=-1)
363  CALL section_add_keyword(print_key, keyword)
364  CALL keyword_release(keyword)
365  CALL keyword_create(keyword, __location__, name="GEOMETRICAL_FACTOR", &
366  description="Geometrical basis: factor C in a*C^k (initial value for optimization)", &
367  usage="GEOMETRICAL_FACTOR real", &
368  default_r_val=2.3_dp)
369  CALL section_add_keyword(print_key, keyword)
370  CALL keyword_release(keyword)
371  CALL keyword_create(keyword, __location__, name="GEO_START_VALUE", &
372  description="Geometrical basis: starting value a in a*C^k (initial value for optimization)", &
373  usage="GEO_START_VALUE real", &
374  default_r_val=0.06_dp)
375  CALL section_add_keyword(print_key, keyword)
376  CALL keyword_release(keyword)
377  CALL keyword_create(keyword, __location__, name="CONFINEMENT", &
378  description="Onset value of barrier confinement potential [Bohr]", &
379  usage="CONFINEMENT real", &
380  default_r_val=8.00_dp)
381  CALL section_add_keyword(print_key, keyword)
382  CALL keyword_release(keyword)
383  CALL keyword_create(keyword, __location__, name="NAME_BODY", &
384  description="Specifies the body of the basis set name ", &
385  usage="NAME_BODY <char>", &
386  type_of_var=char_t, default_c_val="GRB", n_var=-1)
387  CALL section_add_keyword(print_key, keyword)
388  CALL keyword_release(keyword)
389  !
390  CALL section_add_subsection(section, print_key)
391  CALL section_release(print_key)
392 
393  ! Print key section
394  CALL cp_print_key_section_create(print_key, __location__, "SCF_INFO", &
395  description="Controls the printing of SCF information", &
396  print_level=medium_print_level, filename="__STD_OUT__")
397  CALL section_add_subsection(section, print_key)
398  CALL section_release(print_key)
399 
400  ! Print key section
401  CALL cp_print_key_section_create(print_key, __location__, "ORBITALS", &
402  description="Controls the printing of the optimized orbitals information", &
403  print_level=high_print_level, filename="__STD_OUT__")
404  CALL section_add_subsection(section, print_key)
405  CALL section_release(print_key)
406 
407  ! Print key section
408  CALL cp_print_key_section_create(print_key, __location__, "ANALYZE_BASIS", &
409  description="Calculates some basis set analysis data", &
410  print_level=high_print_level, filename="__STD_OUT__")
411  CALL keyword_create(keyword, __location__, name="OVERLAP_CONDITION_NUMBER", &
412  description="Condition number of the basis set overlap matrix calculated for a cubic crystal", &
413  usage="OVERLAP_CONDITION_NUMBER <logical>", type_of_var=logical_t, default_l_val=.false.)
414  CALL section_add_keyword(print_key, keyword)
415  CALL keyword_release(keyword)
416  CALL keyword_create(keyword, __location__, name="COMPLETENESS", &
417  description="Calculate a completeness estimate for the basis set.", &
418  usage="COMPLETENESS <logical>", type_of_var=logical_t, default_l_val=.false.)
419  CALL section_add_keyword(print_key, keyword)
420  CALL keyword_release(keyword)
421  CALL section_add_subsection(section, print_key)
422  CALL section_release(print_key)
423 
424  ! Print key section
425  CALL cp_print_key_section_create(print_key, __location__, "FIT_PSEUDO", &
426  description="Controls the printing of FIT PSEUDO task", &
427  print_level=medium_print_level, filename="__STD_OUT__")
428  CALL section_add_subsection(section, print_key)
429  CALL section_release(print_key)
430 
431  ! Print key section
432  CALL cp_print_key_section_create(print_key, __location__, "FIT_BASIS", &
433  description="Controls the printing of FIT BASIS task", &
434  print_level=medium_print_level, filename="__STD_OUT__")
435  CALL section_add_subsection(section, print_key)
436  CALL section_release(print_key)
437 
438  ! Print key section
439  CALL cp_print_key_section_create(print_key, __location__, "UPF_FILE", &
440  description="Write GTH pseudopotential in UPF format", &
441  print_level=high_print_level, filename="__STD_OUT__")
442  CALL section_add_subsection(section, print_key)
443  CALL section_release(print_key)
444 
445  ! Print key section
446  CALL cp_print_key_section_create(print_key, __location__, "SEPARABLE_GAUSSIAN_PSEUDO", &
447  description="Creates a representation of the pseudopotential in separable "// &
448  "form using Gaussian functions.", &
449  print_level=debug_print_level, filename="__STD_OUT__")
450  CALL section_add_subsection(section, print_key)
451  CALL section_release(print_key)
452 
453  ! Print key section: ADMM Analysis
454  CALL cp_print_key_section_create(print_key, __location__, "ADMM", &
455  description="Analysis of ADMM approximation to exact exchange", &
456  print_level=high_print_level, filename="__STD_OUT__")
457 
458  NULLIFY (subsection)
459  CALL section_create(subsection, __location__, name="ADMM_BASIS", &
460  description="Section of basis set information for ADMM calculations.", &
461  n_keywords=0, n_subsections=0, repeats=.false.)
462  CALL atom_basis_section(subsection)
463  CALL section_add_subsection(print_key, subsection)
464  CALL section_release(subsection)
465  CALL section_add_subsection(section, print_key)
466  CALL section_release(print_key)
467 
468  END SUBROUTINE create_atom_print_section
469 
470 ! **************************************************************************************************
471 !> \brief Create the all-electron basis section
472 !> \param section the section to create
473 !> \author jgh
474 ! **************************************************************************************************
475  SUBROUTINE create_atom_aebasis_section(section)
476  TYPE(section_type), POINTER :: section
477 
478  cpassert(.NOT. ASSOCIATED(section))
479  CALL section_create(section, __location__, name="AE_BASIS", &
480  description="Section of basis set information for all-electron calculations.", &
481  n_keywords=0, n_subsections=0, repeats=.false.)
482 
483  CALL atom_basis_section(section)
484 
485  END SUBROUTINE create_atom_aebasis_section
486 
487 ! **************************************************************************************************
488 !> \brief Create the pseudopotential basis section
489 !> \param section the section to create
490 !> \author jgh
491 ! **************************************************************************************************
492  SUBROUTINE create_atom_ppbasis_section(section)
493  TYPE(section_type), POINTER :: section
494 
495  cpassert(.NOT. ASSOCIATED(section))
496  CALL section_create(section, __location__, name="PP_BASIS", &
497  description="Section of basis set information for pseudopotential calculations.", &
498  n_keywords=0, n_subsections=0, repeats=.false.)
499 
500  CALL atom_basis_section(section)
501 
502  END SUBROUTINE create_atom_ppbasis_section
503 
504 ! **************************************************************************************************
505 !> \brief Keywords in the atom basis section
506 !> \param section the section to fill
507 !> \author jgh
508 ! **************************************************************************************************
509  SUBROUTINE atom_basis_section(section)
510  TYPE(section_type), POINTER :: section
511 
512  TYPE(keyword_type), POINTER :: keyword
513  TYPE(section_type), POINTER :: subsection
514 
515  cpassert(ASSOCIATED(section))
516  NULLIFY (keyword)
517 
518  CALL keyword_create(keyword, __location__, name="BASIS_TYPE", &
519  description="Basis set type", &
520  usage="BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)", &
521  default_i_val=gaussian, &
522  enum_c_vals=(/"GAUSSIAN ", &
523  "GEOMETRICAL_GTO ", &
524  "CONTRACTED_GTO ", &
525  "SLATER ", &
526  "NUMERICAL "/), &
527  enum_i_vals=(/gaussian, geometrical_gto, contracted_gto, slater, numerical/), &
528  enum_desc=s2a("Gaussian type orbitals", &
529  "Geometrical Gaussian type orbitals", &
530  "Contracted Gaussian type orbitals", &
531  "Slater-type orbitals", &
532  "Numerical basis type"))
533  CALL section_add_keyword(section, keyword)
534  CALL keyword_release(keyword)
535 
536  CALL keyword_create(keyword, __location__, name="NUM_GTO", &
537  description="Number of Gaussian type functions for s, p, d, ...", &
538  usage="NUM_GTO 5 5 5 ", n_var=-1, type_of_var=integer_t, &
539  default_i_val=-1)
540  CALL section_add_keyword(section, keyword)
541  CALL keyword_release(keyword)
542 
543  CALL keyword_create(keyword, __location__, name="NUM_SLATER", &
544  description="Number of Slater type functions for s, p, d, ...", &
545  usage="NUM_SLATER 5 5 5 ", n_var=-1, type_of_var=integer_t, &
546  default_i_val=-1)
547  CALL section_add_keyword(section, keyword)
548  CALL keyword_release(keyword)
549 
550  CALL keyword_create(keyword, __location__, name="START_INDEX", &
551  description="Starting index for Geometrical Basis sets", &
552  usage="START_INDEX 0 2 5 4 ", n_var=-1, type_of_var=integer_t, &
553  default_i_val=0)
554  CALL section_add_keyword(section, keyword)
555  CALL keyword_release(keyword)
556 
557  CALL keyword_create(keyword, __location__, name="S_EXPONENTS", &
558  description="Exponents for s functions", &
559  usage="S_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t)
560  CALL section_add_keyword(section, keyword)
561  CALL keyword_release(keyword)
562  CALL keyword_create(keyword, __location__, name="P_EXPONENTS", &
563  description="Exponents for p functions", &
564  usage="P_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t)
565  CALL section_add_keyword(section, keyword)
566  CALL keyword_release(keyword)
567  CALL keyword_create(keyword, __location__, name="D_EXPONENTS", &
568  description="Exponents for d functions", &
569  usage="D_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t)
570  CALL section_add_keyword(section, keyword)
571  CALL keyword_release(keyword)
572  CALL keyword_create(keyword, __location__, name="F_EXPONENTS", &
573  description="Exponents for f functions", &
574  usage="F_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t)
575  CALL section_add_keyword(section, keyword)
576  CALL keyword_release(keyword)
577 
578  CALL keyword_create(keyword, __location__, name="S_QUANTUM_NUMBERS", &
579  description="Main quantum numbers for s functions", &
580  usage="S_QUANTUM_NUMBERS 1 2 ... ", n_var=-1, type_of_var=integer_t)
581  CALL section_add_keyword(section, keyword)
582  CALL keyword_release(keyword)
583  CALL keyword_create(keyword, __location__, name="P_QUANTUM_NUMBERS", &
584  description="Main quantum numbers for p functions", &
585  usage="P_QUANTUM_NUMBERS 2 3 ... ", n_var=-1, type_of_var=integer_t)
586  CALL section_add_keyword(section, keyword)
587  CALL keyword_release(keyword)
588  CALL keyword_create(keyword, __location__, name="D_QUANTUM_NUMBERS", &
589  description="Main quantum numbers for d functions", &
590  usage="D_QUANTUM_NUMBERS 3 4 ... ", n_var=-1, type_of_var=integer_t)
591  CALL section_add_keyword(section, keyword)
592  CALL keyword_release(keyword)
593  CALL keyword_create(keyword, __location__, name="F_QUANTUM_NUMBERS", &
594  description="Main quantum numbers for f functions", &
595  usage="F_QUANTUM_NUMBERS 4 5 ... ", n_var=-1, type_of_var=integer_t)
596  CALL section_add_keyword(section, keyword)
597  CALL keyword_release(keyword)
598 
599  CALL keyword_create(keyword, __location__, name="GEOMETRICAL_FACTOR", &
600  description="Geometrical basis: factor C in a*C^k", &
601  usage="GEOMETRICAL_FACTOR real", &
602  default_r_val=2.6_dp)
603  CALL section_add_keyword(section, keyword)
604  CALL keyword_release(keyword)
605 
606  CALL keyword_create(keyword, __location__, name="GEO_START_VALUE", &
607  description="Geometrical basis: starting value a in a*C^k", &
608  usage="GEO_START_VALUE real", &
609  default_r_val=0.016_dp)
610  CALL section_add_keyword(section, keyword)
611  CALL keyword_release(keyword)
612 
613  CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
614  description="Name of the basis set file, may include a path", &
615  usage="BASIS_SET_FILE_NAME <FILENAME>", &
616  default_lc_val="BASIS_SET")
617  CALL section_add_keyword(section, keyword)
618  CALL keyword_release(keyword)
619 
620  CALL keyword_create(keyword, __location__, name="BASIS_SET", &
621  variants=s2a("ORBITAL_BASIS_SET", "ORB_BASIS"), &
622  description="The contracted Gaussian basis set", &
623  usage="BASIS_SET DZVP", default_c_val=" ", &
624  n_var=1)
625  CALL section_add_keyword(section, keyword)
626  CALL keyword_release(keyword)
627 
628  CALL keyword_create(keyword, __location__, name="QUADRATURE", &
629  description="Algorithm to construct the atomic radial grids", &
630  usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", &
631  enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
632  enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
633  enum_desc=s2a("Gauss-Chebyshev quadrature", &
634  "Transformed Gauss-Chebyshev quadrature", &
635  "Logarithmic transformed Gauss-Chebyshev quadrature"), &
636  default_i_val=do_gapw_log)
637  CALL section_add_keyword(section, keyword)
638  CALL keyword_release(keyword)
639 
640  CALL keyword_create(keyword, __location__, name="GRID_POINTS", &
641  description="Number of radial grid points", &
642  usage="GRID_POINTS integer", &
643  default_i_val=400)
644  CALL section_add_keyword(section, keyword)
645  CALL keyword_release(keyword)
646 
647  CALL keyword_create(keyword, __location__, name="EPS_EIGENVALUE", &
648  description="Cutoff of overlap matrix eigenvalues included into basis", &
649  usage="EPS_EIGENVALUE real", &
650  default_r_val=1.e-12_dp)
651  CALL section_add_keyword(section, keyword)
652  CALL keyword_release(keyword)
653 
654  NULLIFY (subsection)
655  CALL create_basis_section(subsection)
656  CALL section_add_subsection(section, subsection)
657  CALL section_release(subsection)
658 
659  END SUBROUTINE atom_basis_section
660 
661 ! **************************************************************************************************
662 !> \brief Create the method section for Atom calculations
663 !> \param section the section to create
664 !> \author jgh
665 ! **************************************************************************************************
666  SUBROUTINE create_atom_method_section(section)
667  TYPE(section_type), POINTER :: section
668 
669  TYPE(keyword_type), POINTER :: keyword
670  TYPE(section_type), POINTER :: subsection
671 
672  NULLIFY (subsection, keyword)
673  cpassert(.NOT. ASSOCIATED(section))
674  CALL section_create(section, __location__, name="METHOD", &
675  description="Section of information on method to use.", &
676  n_keywords=0, n_subsections=2, repeats=.true.)
677 
678  CALL keyword_create(keyword, __location__, name="METHOD_TYPE", &
679  description="Type of electronic structure method to be used", &
680  usage="METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)", &
681  default_i_val=do_rks_atom, &
682  enum_c_vals=(/"KOHN-SHAM ", &
683  "RKS ", &
684  "UKS ", &
685  "HARTREE-FOCK ", &
686  "RHF ", &
687  "UHF ", &
688  "ROHF "/), &
689  enum_i_vals=(/do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, &
690  do_rhf_atom, do_uhf_atom, do_rohf_atom/), &
691  enum_desc=s2a("Kohn-Sham electronic structure method", &
692  "Restricted Kohn-Sham electronic structure method", &
693  "Unrestricted Kohn-Sham electronic structure method", &
694  "Hartree-Fock electronic structure method", &
695  "Restricted Hartree-Fock electronic structure method", &
696  "Unrestricted Hartree-Fock electronic structure method", &
697  "Restricted open-shell Hartree-Fock electronic structure method"))
698  CALL section_add_keyword(section, keyword)
699  CALL keyword_release(keyword)
700 
701  CALL keyword_create(keyword, __location__, name="RELATIVISTIC", &
702  description="Type of scalar relativistic method to be used", &
703  usage="RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3))", &
704  default_i_val=do_nonrel_atom, &
705  enum_c_vals=(/"OFF ", &
706  "ZORA(MP) ", &
707  "scZORA(MP) ", &
708  "DKH(0) ", &
709  "DKH(1) ", &
710  "DKH(2) ", &
711  "DKH(3) "/), &
712  enum_i_vals=(/do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom, &
713  do_dkh1_atom, do_dkh2_atom, do_dkh3_atom/), &
714  enum_desc=s2a("Use no scalar relativistic method", &
715  "Use ZORA method with atomic model potential", &
716  "Use scaled ZORA method with atomic model potential", &
717  "Use Douglas-Kroll-Hess Hamiltonian of order 0", &
718  "Use Douglas-Kroll-Hess Hamiltonian of order 1", &
719  "Use Douglas-Kroll-Hess Hamiltonian of order 2", &
720  "Use Douglas-Kroll-Hess Hamiltonian of order 3"))
721  CALL section_add_keyword(section, keyword)
722  CALL keyword_release(keyword)
723 
724  CALL create_xc_section(subsection)
725  CALL section_add_subsection(section, subsection)
726  CALL section_release(subsection)
727 
728 ! ZMP creating zubsection for the zmp calculations
729  CALL create_zmp_section(subsection)
730  CALL section_add_subsection(section, subsection)
731  CALL section_release(subsection)
732 
733  CALL create_external_vxc(subsection)
734  CALL section_add_subsection(section, subsection)
735  CALL section_release(subsection)
736 
737  END SUBROUTINE create_atom_method_section
738 
739 ! **************************************************************************************************
740 !> \brief Create the ZMP subsection for Atom calculations
741 !>
742 !> \param section ...
743 !> \author D. Varsano [daniele.varsano@nano.cnr.it]
744 ! **************************************************************************************************
745  SUBROUTINE create_zmp_section(section)
746  TYPE(section_type), POINTER :: section
747 
748  TYPE(keyword_type), POINTER :: keyword
749  TYPE(section_type), POINTER :: subsection
750 
751  NULLIFY (subsection, keyword)
752  cpassert(.NOT. ASSOCIATED(section))
753  CALL section_create(section, __location__, name="ZMP", &
754  description="Section used to specify ZMP Potentials.", &
755  n_keywords=3, n_subsections=0, repeats=.false.)
756 
757  CALL keyword_create(keyword, __location__, name="FILE_DENSITY", &
758  description="Specifies the filename containing the target density ", &
759  usage="FILE_DENSITY <FILENAME>", &
760  type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1)
761  CALL section_add_keyword(section, keyword)
762  CALL keyword_release(keyword)
763 
764  CALL keyword_create(keyword, __location__, name="GRID_TOL", &
765  description="Tolerance in the equivalence of read-grid in ZMP method", &
766  usage="GRID_TOL <REAL>", default_r_val=1.e-12_dp)
767  CALL section_add_keyword(section, keyword)
768  CALL keyword_release(keyword)
769 
770  CALL keyword_create(keyword, __location__, name="LAMBDA", &
771  description="Parameter used for the constraint in ZMP method", &
772  usage="LAMBDA <REAL>", default_r_val=10.0_dp)
773  CALL section_add_keyword(section, keyword)
774  CALL keyword_release(keyword)
775 
776  CALL keyword_create(keyword, __location__, name="DM", &
777  description="read external density from density matrix", &
778  usage="DM <LOGICAL>", type_of_var=logical_t, default_l_val=.false.)
779  CALL section_add_keyword(section, keyword)
780  CALL keyword_release(keyword)
781 
782  CALL create_zmp_restart_section(subsection)
783  CALL section_add_subsection(section, subsection)
784  CALL section_release(subsection)
785 
786  END SUBROUTINE create_zmp_section
787 
788 ! **************************************************************************************************
789 !> \brief Create the ZMP restart subsection for Atom calculations
790 !>
791 !> \param section ...
792 !> \author D. Varsano [daniele.varsano@nano.cnr.it]
793 ! **************************************************************************************************
794  SUBROUTINE create_zmp_restart_section(section)
795  TYPE(section_type), POINTER :: section
796 
797  TYPE(keyword_type), POINTER :: keyword
798 
799  NULLIFY (keyword)
800  cpassert(.NOT. ASSOCIATED(section))
801  CALL section_create(section, __location__, name="RESTART", &
802  description="Section used to specify the restart option in the ZMP "// &
803  "procedure, and the file that must be read.", &
804  n_keywords=1, n_subsections=0, repeats=.false.)
805 
806  CALL keyword_create(keyword, __location__, name="FILE_RESTART", &
807  description="Specifies the filename containing the restart file density ", &
808  usage="FILE_RESTART <FILENAME>", &
809  type_of_var=char_t, default_c_val="RESTART.wfn", n_var=-1)
810  CALL section_add_keyword(section, keyword)
811  CALL keyword_release(keyword)
812 
813  END SUBROUTINE create_zmp_restart_section
814 
815 ! **************************************************************************************************
816 !> \brief Subroutine to create the external v_xc potential
817 !>
818 !> \param section ...
819 !> \author D. Varsano [daniele.varsano@nano.cnr.it]
820 ! **************************************************************************************************
821  SUBROUTINE create_external_vxc(section)
822  TYPE(section_type), POINTER :: section
823 
824  TYPE(keyword_type), POINTER :: keyword
825 
826  NULLIFY (keyword)
827  cpassert(.NOT. ASSOCIATED(section))
828  CALL section_create(section, __location__, name="EXTERNAL_VXC", &
829  description="Section used to specify exernal VXC Potentials.", &
830  n_keywords=1, n_subsections=0, repeats=.false.)
831 
832  CALL keyword_create(keyword, __location__, name="FILE_VXC", &
833  description="Specifies the filename containing the external vxc ", &
834  usage="FILE_VXC <FILENAME>", &
835  type_of_var=char_t, default_c_val="VXC.dat", n_var=-1)
836  CALL section_add_keyword(section, keyword)
837  CALL keyword_release(keyword)
838 
839  CALL keyword_create(keyword, __location__, name="GRID_TOL", &
840  description="Tolerance in the equivalence of read-grid in ZMP method", &
841  usage="GRID_TOL <REAL>", default_r_val=1.e-12_dp)
842  CALL section_add_keyword(section, keyword)
843  CALL keyword_release(keyword)
844 
845  END SUBROUTINE create_external_vxc
846 
847 ! **************************************************************************************************
848 !> \brief Create the optimization section for Atom calculations
849 !> \param section the section to create
850 !> \author jgh
851 ! **************************************************************************************************
852  SUBROUTINE create_optimization_section(section)
853  TYPE(section_type), POINTER :: section
854 
855  TYPE(keyword_type), POINTER :: keyword
856 
857  NULLIFY (keyword)
858  cpassert(.NOT. ASSOCIATED(section))
859  CALL section_create(section, __location__, name="OPTIMIZATION", &
860  description="Section of information on optimization thresholds and algorithms.", &
861  n_keywords=0, n_subsections=1, repeats=.false.)
862 
863  CALL keyword_create(keyword, __location__, name="MAX_ITER", &
864  description="Maximum number of iterations for optimization", &
865  usage="MAX_ITER 50", default_i_val=200)
866  CALL section_add_keyword(section, keyword)
867  CALL keyword_release(keyword)
868 
869  CALL keyword_create(keyword, __location__, name="EPS_SCF", &
870  description="Convergence criterion for SCF", &
871  usage="EPS_SCF 1.e-10", default_r_val=1.e-6_dp)
872  CALL section_add_keyword(section, keyword)
873  CALL keyword_release(keyword)
874 
875  CALL keyword_create(keyword, __location__, name="DAMPING", &
876  description="Damping parameter for extrapolation method", &
877  usage="DAMPING 0.4", default_r_val=0.4_dp)
878  CALL section_add_keyword(section, keyword)
879  CALL keyword_release(keyword)
880 
881  CALL keyword_create(keyword, __location__, name="EPS_DIIS", &
882  description="Starting DIIS method at convergence to EPS_DIIS", &
883  usage="EPS_DIIS 0.01", default_r_val=10000._dp)
884  CALL section_add_keyword(section, keyword)
885  CALL keyword_release(keyword)
886 
887  CALL keyword_create(keyword, __location__, name="N_DIIS", &
888  description="Maximum number of DIIS vectors", &
889  usage="N_DIIS 6", default_i_val=5)
890  CALL section_add_keyword(section, keyword)
891  CALL keyword_release(keyword)
892 
893  END SUBROUTINE create_optimization_section
894 
895 ! **************************************************************************************************
896 !> \brief Create the potential section for Atom calculations
897 !> \param section the section to create
898 !> \author jgh
899 ! **************************************************************************************************
900  SUBROUTINE create_potential_section(section)
901  TYPE(section_type), POINTER :: section
902 
903  TYPE(keyword_type), POINTER :: keyword
904  TYPE(section_type), POINTER :: subsection
905 
906  NULLIFY (keyword)
907  cpassert(.NOT. ASSOCIATED(section))
908  CALL section_create(section, __location__, name="POTENTIAL", &
909  description="Section of information on potential.", &
910  n_keywords=0, n_subsections=1, repeats=.false.)
911 
912  CALL keyword_create(keyword, __location__, name="CONFINEMENT_TYPE", &
913  description="Define functional form of confinement potential.", &
914  usage="CONFINEMENT_TYPE (NONE|POLYNOM|BARRIER)", &
915  default_i_val=poly_conf, &
916  enum_c_vals=(/"NONE ", &
917  "POLYNOM ", &
918  "BARRIER "/), &
919  enum_i_vals=(/no_conf, poly_conf, barrier_conf/), &
920  enum_desc=s2a("Do not use confinement potential", &
921  "Use polynomial confinement potential: a*(R/b)^c", &
922  "Use a smooth barrier potential: a*F[R-c)/b]"))
923  CALL section_add_keyword(section, keyword)
924  CALL keyword_release(keyword)
925 
926  CALL keyword_create(keyword, __location__, name="CONFINEMENT", &
927  description="Definition of parameters for confinement potential (a,b,c)", &
928  usage="CONFINEMENT prefactor range exponent (POLYNOM) "// &
929  "CONFINEMENT prefactor range r_onset (BARRIER)", &
930  default_r_vals=(/0._dp, 0._dp, 0._dp/), &
931  repeats=.false., n_var=-1)
932  CALL section_add_keyword(section, keyword)
933  CALL keyword_release(keyword)
934 
935  CALL keyword_create(keyword, __location__, name="PSEUDO_TYPE", &
936  description="Pseudopotential type", &
937  usage="PSEUDO_TYPE (NONE|GTH|UPF|ECP)", &
938  default_i_val=no_pseudo, &
939  enum_c_vals=(/"NONE ", &
940  "GTH ", &
941  "UPF ", &
942  "SGP ", &
943  "ECP "/), &
944  enum_i_vals=(/no_pseudo, gth_pseudo, upf_pseudo, sgp_pseudo, ecp_pseudo/), &
945  enum_desc=s2a("Do not use pseudopotentials", &
946  "Use Goedecker-Teter-Hutter pseudopotentials", &
947  "Use UPF norm-conserving pseudopotentials", &
948  "Use SGP norm-conserving pseudopotentials", &
949  "Use ECP semi-local pseudopotentials"))
950  CALL section_add_keyword(section, keyword)
951  CALL keyword_release(keyword)
952 
953  CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
954  description="Name of the pseudo potential file, may include a path", &
955  usage="POTENTIAL_FILE_NAME <FILENAME>", &
956  default_lc_val="POTENTIAL")
957  CALL section_add_keyword(section, keyword)
958  CALL keyword_release(keyword)
959 
960  CALL keyword_create(keyword, __location__, name="POTENTIAL_NAME", &
961  variants=(/"POT_NAME"/), &
962  description="The name of the pseudopotential for the defined kind.", &
963  usage="POTENTIAL_NAME <PSEUDO-POTENTIAL-NAME>", default_c_val=" ", n_var=1)
964  CALL section_add_keyword(section, keyword)
965  CALL keyword_release(keyword)
966 
967  NULLIFY (subsection)
968  CALL create_gthpotential_section(subsection)
969  CALL section_add_subsection(section, subsection)
970  CALL section_release(subsection)
971 
972  NULLIFY (subsection)
973  CALL create_ecp_section(subsection)
974  CALL section_add_subsection(section, subsection)
975  CALL section_release(subsection)
976 
977  END SUBROUTINE create_potential_section
978 
979 ! **************************************************************************************************
980 !> \brief Creates the &GTH_POTENTIAL section
981 !> \param section the section to create
982 !> \author teo
983 ! **************************************************************************************************
984  SUBROUTINE create_gthpotential_section(section)
985  TYPE(section_type), POINTER :: section
986 
987  TYPE(keyword_type), POINTER :: keyword
988 
989  CALL section_create(section, __location__, name="GTH_POTENTIAL", &
990  description="Section used to specify Potentials.", &
991  n_keywords=1, n_subsections=0, repeats=.false.)
992  NULLIFY (keyword)
993  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
994  description="CP2K Pseudo Potential Standard Format (GTH, ALL or KG)", &
995  repeats=.true., type_of_var=lchar_t)
996  CALL section_add_keyword(section, keyword)
997  CALL keyword_release(keyword)
998  END SUBROUTINE create_gthpotential_section
999 
1000 ! **************************************************************************************************
1001 !> \brief Creates the &ECP section
1002 !> \param section the section to create
1003 !> \author jgh
1004 ! **************************************************************************************************
1005  SUBROUTINE create_ecp_section(section)
1006  TYPE(section_type), POINTER :: section
1007 
1008  TYPE(keyword_type), POINTER :: keyword
1009 
1010  CALL section_create(section, __location__, name="ECP", &
1011  description="Section used to specify ECP's.", &
1012  n_keywords=1, n_subsections=0, repeats=.false.)
1013  NULLIFY (keyword)
1014  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1015  description="Effective Core Potentials definition", &
1016  repeats=.true., type_of_var=lchar_t)
1017  CALL section_add_keyword(section, keyword)
1018  CALL keyword_release(keyword)
1019  END SUBROUTINE create_ecp_section
1020 
1021 ! **************************************************************************************************
1022 !> \brief Creates the &BASIS section
1023 !> \param section the section to create
1024 !> \author teo
1025 ! **************************************************************************************************
1026  SUBROUTINE create_basis_section(section)
1027  TYPE(section_type), POINTER :: section
1028 
1029  TYPE(keyword_type), POINTER :: keyword
1030 
1031  CALL section_create(section, __location__, name="basis", &
1032  description="Section used to specify a general basis set for QM calculations.", &
1033  n_keywords=1, n_subsections=0, repeats=.false.)
1034  NULLIFY (keyword)
1035  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1036  description="CP2K Basis Set Standard Format", repeats=.true., &
1037  type_of_var=lchar_t)
1038  CALL section_add_keyword(section, keyword)
1039  CALL keyword_release(keyword)
1040  END SUBROUTINE create_basis_section
1041 
1042 ! **************************************************************************************************
1043 !> \brief Creates the &POWELL section
1044 !> \param section the section to create
1045 !> \author teo
1046 ! **************************************************************************************************
1047  SUBROUTINE create_powell_section(section)
1048  TYPE(section_type), POINTER :: section
1049 
1050  TYPE(keyword_type), POINTER :: keyword
1051 
1052  CALL section_create(section, __location__, name="powell", &
1053  description="Section defines basic parameters for Powell optimization", &
1054  n_keywords=4, n_subsections=0, repeats=.false.)
1055 
1056  NULLIFY (keyword)
1057  CALL keyword_create(keyword, __location__, name="ACCURACY", &
1058  description="Final accuracy requested in optimization (RHOEND)", &
1059  usage="ACCURACY 0.00001", &
1060  default_r_val=1.e-6_dp)
1061  CALL section_add_keyword(section, keyword)
1062  CALL keyword_release(keyword)
1063 
1064  CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1065  description="Initial step size for search algorithm (RHOBEG)", &
1066  usage="STEP_SIZE 0.005", &
1067  default_r_val=0.005_dp)
1068  CALL section_add_keyword(section, keyword)
1069  CALL keyword_release(keyword)
1070 
1071  CALL keyword_create(keyword, __location__, name="MAX_FUN", &
1072  description="Maximum number of function evaluations", &
1073  usage="MAX_FUN 1000", &
1074  default_i_val=5000)
1075  CALL section_add_keyword(section, keyword)
1076  CALL keyword_release(keyword)
1077 
1078  CALL keyword_create(keyword, __location__, name="MAX_INIT", &
1079  description="Maximum number of re-initialization of Powell method", &
1080  usage="MAX_INIT 5", &
1081  default_i_val=1)
1082  CALL section_add_keyword(section, keyword)
1083  CALL keyword_release(keyword)
1084 
1085  CALL keyword_create(keyword, __location__, name="STEP_SIZE_SCALING", &
1086  description="Scaling of Step Size on re-initialization of Powell method", &
1087  usage="STEP_SIZE_SCALING 0.80", &
1088  default_r_val=0.75_dp)
1089  CALL section_add_keyword(section, keyword)
1090  CALL keyword_release(keyword)
1091 
1092  CALL keyword_create(keyword, __location__, name="WEIGHT_POT_VIRTUAL", &
1093  description="Weight for virtual states in pseudopotential optimization", &
1094  usage="WEIGHT_POT_VIRTUAL 1.0", &
1095  default_r_val=1._dp)
1096  CALL section_add_keyword(section, keyword)
1097  CALL keyword_release(keyword)
1098 
1099  CALL keyword_create(keyword, __location__, name="WEIGHT_POT_SEMICORE", &
1100  description="Weight for semi core states in pseudopotential optimization", &
1101  usage="WEIGHT_POT_SEMICORE 1.0", &
1102  default_r_val=1._dp)
1103  CALL section_add_keyword(section, keyword)
1104  CALL keyword_release(keyword)
1105 
1106  CALL keyword_create(keyword, __location__, name="WEIGHT_POT_VALENCE", &
1107  description="Weight for valence states in pseudopotential optimization", &
1108  usage="WEIGHT_POT_VALENCE 1.0", &
1109  default_r_val=1.0_dp)
1110  CALL section_add_keyword(section, keyword)
1111  CALL keyword_release(keyword)
1112 
1113  CALL keyword_create(keyword, __location__, name="WEIGHT_POT_NODE", &
1114  description="Weight for node mismatch in pseudopotential optimization", &
1115  usage="WEIGHT_POT_NODE 1.0", &
1116  default_r_val=1.0_dp)
1117  CALL section_add_keyword(section, keyword)
1118  CALL keyword_release(keyword)
1119 
1120  CALL keyword_create(keyword, __location__, name="WEIGHT_DELTA_ENERGY", &
1121  description="Weight for energy differences in pseudopotential optimization", &
1122  usage="WEIGHT_DELTA_ENERGY 1.0", &
1123  default_r_val=1._dp)
1124  CALL section_add_keyword(section, keyword)
1125  CALL keyword_release(keyword)
1126 
1127  CALL keyword_create(keyword, __location__, name="WEIGHT_ELECTRON_CONFIGURATION", &
1128  description="Weight for different electronic states in optimization", &
1129  usage="WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...", &
1130  n_var=-1, type_of_var=real_t, default_r_val=1.0_dp)
1131  CALL section_add_keyword(section, keyword)
1132  CALL keyword_release(keyword)
1133 
1134  CALL keyword_create(keyword, __location__, name="WEIGHT_METHOD", &
1135  description="Weight for different methods in optimization", &
1136  usage="WEIGHT_METHOD 1.0 0.1 ...", &
1137  n_var=-1, type_of_var=real_t, default_r_val=1.0_dp)
1138  CALL section_add_keyword(section, keyword)
1139  CALL keyword_release(keyword)
1140 
1141  CALL keyword_create(keyword, __location__, name="TARGET_POT_VIRTUAL", &
1142  description="Target accuracy for virtual state eigenvalues in pseudopotential optimization", &
1143  usage="TARGET_POT_VIRTUAL 0.0001", &
1144  default_r_val=1.0e-3_dp, unit_str="hartree")
1145  CALL section_add_keyword(section, keyword)
1146  CALL keyword_release(keyword)
1147 
1148  CALL keyword_create(keyword, __location__, name="TARGET_POT_VALENCE", &
1149  description="Target accuracy for valence state eigenvalues in pseudopotential optimization", &
1150  usage="TARGET_POT_VALENCE 0.0001", &
1151  default_r_val=1.0e-5_dp, unit_str="hartree")
1152  CALL section_add_keyword(section, keyword)
1153  CALL keyword_release(keyword)
1154 
1155  CALL keyword_create(keyword, __location__, name="TARGET_POT_SEMICORE", &
1156  description="Target accuracy for semicore state eigenvalues in pseudopotential optimization", &
1157  usage="TARGET_POT_SEMICORE 0.01", &
1158  default_r_val=1.0e-3_dp, unit_str="hartree")
1159  CALL section_add_keyword(section, keyword)
1160  CALL keyword_release(keyword)
1161 
1162  CALL keyword_create(keyword, __location__, name="TARGET_DELTA_ENERGY", &
1163  description="Target accuracy for energy differences in pseudopotential optimization", &
1164  usage="TARGET_DELTA_ENERGY 0.01", &
1165  default_r_val=1.0e-4_dp, unit_str="hartree")
1166  CALL section_add_keyword(section, keyword)
1167  CALL keyword_release(keyword)
1168 
1169  CALL keyword_create(keyword, __location__, name="TARGET_PSIR0", &
1170  description="Minimum value for the wavefunctions at r=0 (only occupied states)"// &
1171  " Value=0 means keeping wfn(r=0)=0", &
1172  usage="TARGET_PSIR0 0.50", &
1173  default_r_val=0._dp)
1174  CALL section_add_keyword(section, keyword)
1175  CALL keyword_release(keyword)
1176 
1177  CALL keyword_create(keyword, __location__, name="WEIGHT_PSIR0", &
1178  description="Weight for the wavefunctions at r=0 (only occupied states)", &
1179  usage="WEIGHT_PSIR0 0.01", &
1180  default_r_val=0._dp)
1181  CALL section_add_keyword(section, keyword)
1182  CALL keyword_release(keyword)
1183 
1184  CALL keyword_create(keyword, __location__, name="RCOV_MULTIPLICATION", &
1185  description="Multiply Rcov integration limit for charge conservation", &
1186  usage="RCOV_MULTIPLICATION 1.10", &
1187  default_r_val=1._dp)
1188  CALL section_add_keyword(section, keyword)
1189  CALL keyword_release(keyword)
1190 
1191  CALL keyword_create(keyword, __location__, name="SEMICORE_LEVEL", &
1192  description="Energy at which to consider a full shell as semicore", &
1193  usage="SEMICORE_LEVEL 1.0", &
1194  default_r_val=1._dp, unit_str="hartree")
1195  CALL section_add_keyword(section, keyword)
1196  CALL keyword_release(keyword)
1197 
1198  CALL keyword_create(keyword, __location__, name="NOOPT_NLCC", &
1199  description="Don't optimize NLCC parameters.", &
1200  usage="NOOPT_NLCC T", &
1201  type_of_var=logical_t, &
1202  default_l_val=.false.)
1203  CALL section_add_keyword(section, keyword)
1204  CALL keyword_release(keyword)
1205 
1206  CALL keyword_create(keyword, __location__, name="PREOPT_NLCC", &
1207  description="Optimize NLCC parameters by fitting core charge density.", &
1208  usage="PREOPT_NLCC T", &
1209  type_of_var=logical_t, &
1210  default_l_val=.false.)
1211  CALL section_add_keyword(section, keyword)
1212  CALL keyword_release(keyword)
1213 
1214  END SUBROUTINE create_powell_section
1215 
1216 ! **************************************************************************************************
1217 
1218 END MODULE input_cp2k_atom
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::silent_print_level
integer, parameter, public silent_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
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_rhf_atom
integer, parameter, public do_rhf_atom
Definition: input_constants.F:159
input_constants::do_gapw_gct
integer, parameter, public do_gapw_gct
Definition: input_constants.F:225
input_constants::do_gapw_gcs
integer, parameter, public do_gapw_gcs
Definition: input_constants.F:225
input_constants::do_rks_atom
integer, parameter, public do_rks_atom
Definition: input_constants.F:159
input_constants::atom_pseudo_run
integer, parameter, public atom_pseudo_run
Definition: input_constants.F:143
input_constants::do_analytic
integer, parameter, public do_analytic
Definition: input_constants.F:149
input_constants::sgp_pseudo
integer, parameter, public sgp_pseudo
Definition: input_constants.F:174
input_constants::do_dkh3_atom
integer, parameter, public do_dkh3_atom
Definition: input_constants.F:165
input_constants::atom_no_run
integer, parameter, public atom_no_run
Definition: input_constants.F:143
input_constants::gth_pseudo
integer, parameter, public gth_pseudo
Definition: input_constants.F:174
input_constants::ecp_pseudo
integer, parameter, public ecp_pseudo
Definition: input_constants.F:174
input_constants::do_nonrel_atom
integer, parameter, public do_nonrel_atom
Definition: input_constants.F:165
input_constants::do_dkh0_atom
integer, parameter, public do_dkh0_atom
Definition: input_constants.F:165
input_constants::no_conf
integer, parameter, public no_conf
Definition: input_constants.F:180
input_constants::do_uhf_atom
integer, parameter, public do_uhf_atom
Definition: input_constants.F:159
input_constants::upf_pseudo
integer, parameter, public upf_pseudo
Definition: input_constants.F:174
input_constants::contracted_gto
integer, parameter, public contracted_gto
Definition: input_constants.F:153
input_constants::poly_conf
integer, parameter, public poly_conf
Definition: input_constants.F:180
input_constants::do_dkh2_atom
integer, parameter, public do_dkh2_atom
Definition: input_constants.F:165
input_constants::no_pseudo
integer, parameter, public no_pseudo
Definition: input_constants.F:174
input_constants::do_uks_atom
integer, parameter, public do_uks_atom
Definition: input_constants.F:159
input_constants::barrier_conf
integer, parameter, public barrier_conf
Definition: input_constants.F:180
input_constants::do_numeric
integer, parameter, public do_numeric
Definition: input_constants.F:149
input_constants::atom_basis_run
integer, parameter, public atom_basis_run
Definition: input_constants.F:143
input_constants::do_zoramp_atom
integer, parameter, public do_zoramp_atom
Definition: input_constants.F:165
input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition: input_constants.F:225
input_constants::atom_energy_run
integer, parameter, public atom_energy_run
Definition: input_constants.F:143
input_constants::gaussian
integer, parameter, public gaussian
Definition: input_constants.F:153
input_constants::do_dkh1_atom
integer, parameter, public do_dkh1_atom
Definition: input_constants.F:165
input_constants::do_rohf_atom
integer, parameter, public do_rohf_atom
Definition: input_constants.F:159
input_constants::do_semi_analytic
integer, parameter, public do_semi_analytic
Definition: input_constants.F:149
input_constants::geometrical_gto
integer, parameter, public geometrical_gto
Definition: input_constants.F:153
input_constants::numerical
integer, parameter, public numerical
Definition: input_constants.F:153
input_constants::do_sczoramp_atom
integer, parameter, public do_sczoramp_atom
Definition: input_constants.F:165
input_constants::slater
integer, parameter, public slater
Definition: input_constants.F:153
input_cp2k_atom
builds the input structure for the ATOM module
Definition: input_cp2k_atom.F:12
input_cp2k_atom::create_atom_section
subroutine, public create_atom_section(section)
Creates the input section for the atom code.
Definition: input_cp2k_atom.F:61
input_cp2k_xc
function that build the xc section of the input
Definition: input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition: input_cp2k_xc.F:1226
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::logical_t
integer, parameter, public logical_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
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16