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input_cp2k_qs.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the QS section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> 07.2024 moved out of input_cp2k_dft [JGH]
13!> \author fawzi
14! **************************************************************************************************
15MODULE input_cp2k_qs
16 USE bibliography, ONLY: &
17 andermatt2016, brelaz1979, dewar1977, dewar1985, golze2017a, golze2017b, iannuzzi2006, &
18 kolafa2004, krack2000, kuhne2007, lippert1997, lippert1999, repasky2002, rocha2006, &
19 schenter2008, stewart1989, stewart2007, thiel1992, vanvoorhis2015, vandevondele2005a, &
20 vandevondele2006
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 low_print_level
24 USE input_constants, ONLY: &
25 do_ddapc_constraint, do_ddapc_restraint, do_full_density, do_gapw_gcs, do_gapw_gct, &
26 do_gapw_log, do_lri_inv, do_lri_inv_auto, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
27 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
28 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
29 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
30 do_method_rm1, do_method_xtb, do_ppl_analytic, do_ppl_grid, do_pwgrid_ns_fullspace, &
31 do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, &
32 do_spin_density, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, &
33 gapw_1c_very_large, gaussian, numerical, slater, wfi_aspc_nr, wfi_frozen_method_nr, &
34 wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &
35 wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, &
36 wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr
37 USE input_cp2k_distribution, ONLY: create_distribution_section
38 USE input_cp2k_opt, ONLY: create_optimize_dmfet,&
39 create_optimize_embed,&
40 create_optimize_lri_basis_section
41 USE input_cp2k_scf, ONLY: create_cdft_control_section
42 USE input_cp2k_se, ONLY: create_se_control_section
43 USE input_cp2k_tb, ONLY: create_dftb_control_section,&
44 create_xtb_control_section
45 USE input_keyword_types, ONLY: keyword_create,&
46 keyword_release,&
47 keyword_type
48 USE input_section_types, ONLY: section_add_keyword,&
49 section_add_subsection,&
50 section_create,&
51 section_release,&
52 section_type
53 USE input_val_types, ONLY: integer_t,&
54 lchar_t,&
55 real_t
56 USE kinds, ONLY: dp
57 USE pw_grids, ONLY: do_pw_grid_blocked_false,&
58 do_pw_grid_blocked_free,&
59 do_pw_grid_blocked_true
60 USE string_utilities, ONLY: s2a
61#include "./base/base_uses.f90"
62
63 IMPLICIT NONE
64 PRIVATE
65
66 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_qs'
67
68 PUBLIC :: create_qs_section, create_lrigpw_section, create_ddapc_restraint_section
69
70CONTAINS
71
72! **************************************************************************************************
73!> \brief creates the input section for the qs part
74!> \param section the section to create
75!> \author teo
76! **************************************************************************************************
77 SUBROUTINE create_qs_section(section)
78 TYPE(section_type), POINTER :: section
79
80 TYPE(keyword_type), POINTER :: keyword
81 TYPE(section_type), POINTER :: subsection
82
83 cpassert(.NOT. ASSOCIATED(section))
84 CALL section_create(section, __location__, name="qs", &
85 description="parameters needed to set up the Quickstep framework", &
86 n_keywords=1, n_subsections=0, repeats=.false.)
87
88 NULLIFY (keyword, subsection)
89
90 ! Reals
91 CALL keyword_create(keyword, __location__, name="EPS_DEFAULT", &
92 description="Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT", &
93 usage="EPS_DEFAULT real", default_r_val=1.0e-10_dp)
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL keyword_create(keyword, __location__, name="EPS_CORE_CHARGE", &
98 description="Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value", &
99 usage="EPS_CORE_CHARGE real", type_of_var=real_t)
100 CALL section_add_keyword(section, keyword)
101 CALL keyword_release(keyword)
102
103 CALL keyword_create( &
104 keyword, __location__, name="EPS_GVG_RSPACE", &
105 variants=["EPS_GVG"], &
106 description="Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value", &
107 usage="EPS_GVG_RSPACE real", type_of_var=real_t)
108 CALL section_add_keyword(section, keyword)
109 CALL keyword_release(keyword)
110
111 CALL keyword_create(keyword, __location__, name="EPS_PGF_ORB", &
112 description="Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value", &
113 usage="EPS_PGF_ORB real", type_of_var=real_t)
114 CALL section_add_keyword(section, keyword)
115 CALL keyword_release(keyword)
116
117 CALL keyword_create( &
118 keyword, __location__, name="EPS_KG_ORB", &
119 description="Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value", &
120 usage="EPS_KG_ORB 1.0E-8", &
121 type_of_var=real_t)
122 CALL section_add_keyword(section, keyword)
123 CALL keyword_release(keyword)
124
125 CALL keyword_create(keyword, __location__, name="EPS_PPL", &
126 description="Adjusts the precision for the local part of the pseudo potential. ", &
127 usage="EPS_PPL real", type_of_var=real_t, default_r_val=1.0e-2_dp)
128 CALL section_add_keyword(section, keyword)
129 CALL keyword_release(keyword)
130
131 CALL keyword_create( &
132 keyword, __location__, name="EPS_PPNL", &
133 description="Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value", &
134 usage="EPS_PPNL real", type_of_var=real_t)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="EPS_CPC", &
139 description="Sets precision of the GAPW projection. Overrides EPS_DEFAULT value", &
140 usage="EPS_CPC real", type_of_var=real_t)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="EPS_RHO", &
145 description="Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value", &
146 usage="EPS_RHO real", type_of_var=real_t)
147 CALL section_add_keyword(section, keyword)
148 CALL keyword_release(keyword)
149
150 CALL keyword_create(keyword, __location__, name="EPS_RHO_RSPACE", &
151 description="Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value."// &
152 " Overrides EPS_RHO value", &
153 usage="EPS_RHO_RSPACE real", type_of_var=real_t)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="EPS_RHO_GSPACE", &
158 description="Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value."// &
159 " Overrides EPS_RHO value", &
160 usage="EPS_RHO_GSPACE real", type_of_var=real_t)
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, name="EPS_FILTER_MATRIX", &
165 description="Sets the threshold for filtering matrix elements.", &
166 usage="EPS_FILTER_MATRIX 1.0E-6", type_of_var=real_t, default_r_val=0.0e0_dp)
167 CALL section_add_keyword(section, keyword)
168 CALL keyword_release(keyword)
169
170 CALL keyword_create(keyword, __location__, name="EPSFIT", &
171 variants=["EPS_FIT"], &
172 description="GAPW: tolerance controlling the split of Gaussian basis functions "// &
173 "into hard atom-centered and soft grid-expanded parts. Smaller values include "// &
174 "harder Gaussians in the soft density and can require a larger MGRID cutoff.", &
175 usage="EPSFIT real", default_r_val=1.0e-4_dp)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="EPSISO", &
180 variants=["EPS_ISO"], &
181 description="GAPW: precision to determine an isolated projector", &
182 usage="EPSISO real", default_r_val=1.0e-12_dp)
183 CALL section_add_keyword(section, keyword)
184 CALL keyword_release(keyword)
185
186 CALL keyword_create(keyword, __location__, name="EPSSVD", &
187 variants=["EPS_SVD"], &
188 description="GAPW: tolerance used in the singular value decomposition of the "// &
189 "projector matrix. Smaller values can improve numerical accuracy at increased cost.", &
190 usage="EPS_SVD real", default_r_val=1.0e-8_dp)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, name="EPSRHO0", &
195 variants=s2a("EPSVRHO0", "EPS_VRHO0"), &
196 description="GAPW: tolerance used to determine the range of the "// &
197 "V(rho0-rho0_soft) compensation contribution.", &
198 usage="EPSRHO0 real", default_r_val=1.0e-6_dp)
199 CALL section_add_keyword(section, keyword)
200 CALL keyword_release(keyword)
201
202 CALL keyword_create(keyword, __location__, name="ALPHA0_HARD", &
203 variants=s2a("ALPHA0_H", "ALPHA0"), &
204 description="GAPW: Exponent for hard compensation charge", &
205 usage="ALPHA0_HARD real", default_r_val=0.0_dp)
206 CALL section_add_keyword(section, keyword)
207 CALL keyword_release(keyword)
208
209 CALL keyword_create( &
210 keyword, __location__, name="FORCE_PAW", &
211 description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
212 "the local densities are computed even if hard and soft should be equal. "// &
213 "If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
214 "the corresponding density contribution goes on the global grid and is expanded in PW. "// &
215 "This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
216 usage="FORCE_PAW", &
217 default_l_val=.false., lone_keyword_l_val=.true.)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create(keyword, __location__, name="MAX_RAD_LOCAL", &
222 description="GAPW : maximum radius of gaussian functions"// &
223 " included in the generation of projectors", &
224 usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 CALL keyword_create(keyword, __location__, name="GAPW_1C_BASIS", &
229 description="Specifies how to construct the GAPW one center basis set. "// &
230 "Default is to use the primitives from the orbital basis.", &
231 usage="GAPW_1C_BASIS MEDIUM", &
232 enum_c_vals=s2a("ORB", "EXT_SMALL", "EXT_MEDIUM", "EXT_LARGE", "EXT_VERY_LARGE"), &
233 enum_desc=s2a("Use orbital basis set.", &
234 "Extension using Small number of primitive Gaussians.", &
235 "Extension using Medium number of primitive Gaussians.", &
236 "Extension using Large number of primitive Gaussians.", &
237 "Extension using Very Large number of primitive Gaussians."), &
238 enum_i_vals=[gapw_1c_orb, gapw_1c_small, gapw_1c_medium, &
239 gapw_1c_large, gapw_1c_very_large], &
240 default_i_val=gapw_1c_orb)
241 CALL section_add_keyword(section, keyword)
242 CALL keyword_release(keyword)
243
244 CALL keyword_create( &
245 keyword, __location__, name="GAPW_ACCURATE_XCINT", &
246 description="Use the accurate GAPW/GAPW_XC XC integration scheme for one-center hard/soft "// &
247 "density differences. This opt-in path covers regular GAPW/GAPW_XC XC energy, potential, "// &
248 "forces, mGGA/tau terms, NLCC, Fine-XC grids, local XC energy-density transfer, analytical "// &
249 "stress, TDDFPT/response forces, ADMM-GAPW force paths, an ADMM-GAPW diagonal stress "// &
250 "debug path, nonlocal vdW smoke coverage, representative k-point, XAS_TDP, and RTBSE "// &
251 "smoke cases, and KG GAPW/GAPW_XC EMBED, EMBED_RI, ATOMIC, and NONE cases. Regular-grid "// &
252 "local energy and stress cube print keys keep their existing soft-grid semantics and are "// &
253 "not changed by this keyword. The default remains off while this coverage is being prepared "// &
254 "for a future default change.", &
255 usage="GAPW_ACCURATE_XCINT", &
256 default_l_val=.false., lone_keyword_l_val=.true.)
257 CALL section_add_keyword(section, keyword)
258 CALL keyword_release(keyword)
259
260 CALL keyword_create( &
261 keyword, __location__, name="ALPHA_WEIGHTS", &
262 description="Gaussian exponent reference (rc=1.2 Bohr) for accurate integration in GAPW.", &
263 usage="ALPHA_WEIGHTS 10.0", default_r_val=6.0_dp)
264 CALL section_add_keyword(section, keyword)
265 CALL keyword_release(keyword)
266
267 CALL keyword_create(keyword, __location__, name="MIN_PAIR_LIST_RADIUS", &
268 description="Set the minimum value [Bohr] for the overlap pair list radius."// &
269 " Default is 0.0 Bohr, negative values are changed to the cell size."// &
270 " This allows to control the sparsity of the KS matrix for HFX calculations.", &
271 usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
272 CALL section_add_keyword(section, keyword)
273 CALL keyword_release(keyword)
274
275 ! Logicals
276 CALL keyword_create(keyword, __location__, name="LS_SCF", &
277 description="Perform a linear scaling SCF", &
278 usage="LS_SCF", lone_keyword_l_val=.true., &
279 default_l_val=.false.)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="ALMO_SCF", &
284 description="Perform ALMO SCF", &
285 usage="ALMO_SCF", lone_keyword_l_val=.true., &
286 default_l_val=.false.)
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 CALL keyword_create(keyword, __location__, name="TRANSPORT", &
291 description="Perform transport calculations (coupling CP2K and OMEN)", &
292 usage="TRANSPORT", lone_keyword_l_val=.true., &
293 default_l_val=.false.)
294 CALL section_add_keyword(section, keyword)
295 CALL keyword_release(keyword)
296
297 CALL keyword_create(keyword, __location__, name="KG_METHOD", &
298 description="Use a Kim-Gordon-like scheme.", &
299 usage="KG_METHOD", lone_keyword_l_val=.true., &
300 default_l_val=.false., citations=[iannuzzi2006, brelaz1979, andermatt2016])
301 CALL section_add_keyword(section, keyword)
302 CALL keyword_release(keyword)
303
304 CALL keyword_create(keyword, __location__, name="REF_EMBED_SUBSYS", &
305 description="A total, reference, system in DFT embedding. ", &
306 usage="REF_EMBED_SUBSYS FALSE", &
307 default_l_val=.false., lone_keyword_l_val=.true.)
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 CALL keyword_create(keyword, __location__, name="CLUSTER_EMBED_SUBSYS", &
312 description="A cluster treated with DFT in DFT embedding. ", &
313 usage="CLUSTER_EMBED_SUBSYS FALSE", &
314 default_l_val=.false., lone_keyword_l_val=.true.)
315 CALL section_add_keyword(section, keyword)
316 CALL keyword_release(keyword)
317
318 CALL keyword_create(keyword, __location__, name="HIGH_LEVEL_EMBED_SUBSYS", &
319 description="A cluster treated with a high-level method in DFT embedding. ", &
320 usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
321 default_l_val=.false., lone_keyword_l_val=.true.)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create(keyword, __location__, name="DFET_EMBEDDED", &
326 description="Calculation with DFT-embedding potential. ", &
327 usage="DFET_EMBEDDED FALSE", &
328 default_l_val=.false., lone_keyword_l_val=.true.)
329 CALL section_add_keyword(section, keyword)
330 CALL keyword_release(keyword)
331
332 CALL keyword_create(keyword, __location__, name="DMFET_EMBEDDED", &
333 description="Calculation with DM embedding potential. ", &
334 usage="DMFET_EMBEDDED FALSE", &
335 default_l_val=.false., lone_keyword_l_val=.true.)
336 CALL section_add_keyword(section, keyword)
337 CALL keyword_release(keyword)
338
339 ! Integers
340 CALL keyword_create(keyword, __location__, name="STO_NG", &
341 description="Order of Gaussian type expansion of Slater orbital basis sets.", &
342 usage="STO_NG", default_i_val=6)
343 CALL section_add_keyword(section, keyword)
344 CALL keyword_release(keyword)
345
346 CALL keyword_create(keyword, __location__, name="LMAXN1", &
347 variants=["LMAXRHO1"], &
348 description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
349 usage="LMAXN1 integer", &
350 default_i_val=-1)
351 CALL section_add_keyword(section, keyword)
352 CALL keyword_release(keyword)
353
354 CALL keyword_create(keyword, __location__, name="LMAXN0", &
355 variants=["LMAXRHO0"], &
356 description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
357 usage="LMAXN0 integer", &
358 default_i_val=2)
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 CALL keyword_create(keyword, __location__, name="LADDN0", &
363 description="GAPW : integer added to the max L of the basis set, used to determine the "// &
364 "maximum value of L for the compensation charge density.", &
365 usage="LADDN0 integer", &
366 default_i_val=99)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 ! Characters
371 CALL keyword_create(keyword, __location__, name="QUADRATURE", &
372 description="GAPW: algorithm to construct the atomic radial grids", &
373 usage="QUADRATURE GC_SIMPLE", &
374 enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
375 enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], &
376 enum_desc=s2a("Gauss-Chebyshev quadrature", &
377 "Transformed Gauss-Chebyshev quadrature", &
378 "Logarithmic transformed Gauss-Chebyshev quadrature"), &
379 default_i_val=do_gapw_log)
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 CALL keyword_create(keyword, __location__, name="PW_GRID", &
384 description="What kind of PW_GRID should be employed", &
385 usage="PW_GRID NS-FULLSPACE", &
386 enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
387 enum_desc=s2a("- not tested", " tested", " - not tested"), &
388 enum_i_vals=[do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace], &
389 default_i_val=do_pwgrid_ns_fullspace)
390 CALL section_add_keyword(section, keyword)
391 CALL keyword_release(keyword)
392
393 CALL keyword_create(keyword, __location__, name="PW_GRID_LAYOUT", &
394 description="Force a particular real-space layout for the plane waves grids. "// &
395 "Numbers &le; 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
396 "The default (/-1,-1/) causes CP2K to select a good value, "// &
397 "i.e. plane distributed for large grids, more general distribution for small grids.", &
398 usage="PW_GRID_LAYOUT 4 16", &
399 repeats=.false., n_var=2, &
400 default_i_vals=[-1, -1])
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 CALL keyword_create(keyword, __location__, name="PW_GRID_BLOCKED", &
405 description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
406 usage="PW_GRID_BLOCKED FREE", &
407 enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
408 enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
409 enum_i_vals=[do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false], &
410 default_i_val=do_pw_grid_blocked_free)
411 CALL section_add_keyword(section, keyword)
412 CALL keyword_release(keyword)
413
414 CALL keyword_create( &
415 keyword, __location__, name="EXTRAPOLATION", &
416 variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
417 description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
418 "Not all options are available for all simulation methods. "// &
419 "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
420 citations=[kolafa2004, vandevondele2005a, kuhne2007], &
421 usage="EXTRAPOLATION PS", &
422 enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
423 "LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC", &
424 "GEXT_PROJ", "GEXT_PROJ_QTR"), &
425 enum_desc=s2a( &
426 "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
427 "Use the previous density matrix", &
428 "Use the previous density in real space", &
429 "Linear extrapolation of the wavefunction (not available for k-points)", &
430 "Linear extrapolation of the density matrix", &
431 "Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
432 "Use the previous wavefunction", &
433 "Higher order extrapolation of the density matrix times the overlap matrix", &
434 "Frozen ... (not available for k-points)", &
435 "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy.", &
436 "GExt extrapolation for the density matrix times the overlap matrix.", &
437 "Quasi time reversible GExt extrapolation for the density matrix times the overlap matrix."), &
438 enum_i_vals=[ &
439 wfi_use_guess_method_nr, &
440 wfi_use_prev_p_method_nr, &
441 wfi_use_prev_rho_r_method_nr, &
442 wfi_linear_wf_method_nr, &
443 wfi_linear_p_method_nr, &
444 wfi_linear_ps_method_nr, &
445 wfi_use_prev_wf_method_nr, &
446 wfi_ps_method_nr, &
447 wfi_frozen_method_nr, &
448 wfi_aspc_nr, &
449 wfi_gext_proj_nr, &
450 wfi_gext_proj_qtr_nr], &
451 default_i_val=wfi_aspc_nr)
452 CALL section_add_keyword(section, keyword)
453 CALL keyword_release(keyword)
454
455 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
456 description="Order for the PS, ASPC extrapolation (typically 2-4) or "// &
457 "order for the GEXT_PROJ, GEXT_PROJ_QTR extrapolation (typically 4-10). "// &
458 "Higher order might bring more accuracy, but comes, "// &
459 "for large systems, also at some cost. "// &
460 "In some cases, a high order extrapolation is not stable,"// &
461 " and the order needs to be reduced.", &
462 usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
463 CALL section_add_keyword(section, keyword)
464 CALL keyword_release(keyword)
465
466 CALL keyword_create(keyword, __location__, name="METHOD", &
467 description="Specifies the electronic structure method that should be employed", &
468 usage="METHOD GAPW", &
469 enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
470 "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
471 enum_desc=s2a("Gaussian and augmented plane waves method", &
472 "Gaussian and augmented plane waves method only for XC", &
473 "Gaussian and plane waves method", &
474 "Local resolution of identity method", &
475 "Resolution of identity method for HXC terms", &
476 "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
477 "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
478 "RM1 semiempirical", &
479 "PNNL semiempirical", &
480 "DFTB Density Functional based Tight-Binding", &
481 "GFN-xTB Extended Tight-Binding", &
482 "OFGPW Orbital-free GPW method"), &
483 enum_i_vals=[do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
484 do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
485 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
486 do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw], &
487 citations=[lippert1997, lippert1999, krack2000, vandevondele2005a, &
488 vandevondele2006, dewar1977, dewar1985, rocha2006, stewart1989, thiel1992, &
489 repasky2002, stewart2007, vanvoorhis2015, schenter2008], &
490 default_i_val=do_method_gpw)
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="CORE_PPL", &
495 description="Specifies the method used to calculate the local pseudopotential contribution.", &
496 usage="CORE_PPL ANALYTIC", &
497 enum_c_vals=s2a("ANALYTIC", "GRID"), &
498 enum_desc=s2a("Analytic integration of integrals", &
499 "Numerical integration on real space grid. Lumped together with core charge"), &
500 enum_i_vals=[do_ppl_analytic, do_ppl_grid], &
501 default_i_val=do_ppl_analytic)
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504
505 CALL keyword_create(keyword, __location__, name="EMBED_RESTART_FILE_NAME", &
506 description="Root of the file name where to read the embedding "// &
507 "potential guess.", &
508 usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
509 type_of_var=lchar_t)
510 CALL section_add_keyword(section, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="EMBED_CUBE_FILE_NAME", &
514 description="Root of the file name where to read the embedding "// &
515 "potential (guess) as a cube.", &
516 usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
517 type_of_var=lchar_t)
518 CALL section_add_keyword(section, keyword)
519 CALL keyword_release(keyword)
520
521 CALL keyword_create(keyword, __location__, name="EMBED_SPIN_CUBE_FILE_NAME", &
522 description="Root of the file name where to read the spin part "// &
523 "of the embedding potential (guess) as a cube.", &
524 usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
525 type_of_var=lchar_t)
526 CALL section_add_keyword(section, keyword)
527 CALL keyword_release(keyword)
528
529 CALL create_distribution_section(subsection)
530 CALL section_add_subsection(section, subsection)
531 CALL section_release(subsection)
532
533 CALL create_dftb_control_section(subsection)
534 CALL section_add_subsection(section, subsection)
535 CALL section_release(subsection)
536
537 CALL create_xtb_control_section(subsection)
538 CALL section_add_subsection(section, subsection)
539 CALL section_release(subsection)
540
541 CALL create_se_control_section(subsection)
542 CALL section_add_subsection(section, subsection)
543 CALL section_release(subsection)
544
545 CALL create_mulliken_section(subsection)
546 CALL section_add_subsection(section, subsection)
547 CALL section_release(subsection)
548
549 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
550 CALL section_add_subsection(section, subsection)
551 CALL section_release(subsection)
552
553 CALL create_cdft_control_section(subsection)
554 CALL section_add_subsection(section, subsection)
555 CALL section_release(subsection)
556
557 CALL create_s2_restraint_section(subsection)
558 CALL section_add_subsection(section, subsection)
559 CALL section_release(subsection)
560
561 CALL create_lrigpw_section(subsection)
562 CALL section_add_subsection(section, subsection)
563 CALL section_release(subsection)
564
565 CALL create_optimize_lri_basis_section(subsection)
566 CALL section_add_subsection(section, subsection)
567 CALL section_release(subsection)
568
569 ! Embedding subsections: DFET and DMFET
570 CALL create_optimize_embed(subsection)
571 CALL section_add_subsection(section, subsection)
572 CALL section_release(subsection)
573
574 CALL create_optimize_dmfet(subsection)
575 CALL section_add_subsection(section, subsection)
576 CALL section_release(subsection)
577
578 END SUBROUTINE create_qs_section
579
580! **************************************************************************************************
581!> \brief ...
582!> \param section ...
583! **************************************************************************************************
584 SUBROUTINE create_mulliken_section(section)
585 TYPE(section_type), POINTER :: section
586
587 TYPE(keyword_type), POINTER :: keyword
588
589 NULLIFY (keyword)
590 cpassert(.NOT. ASSOCIATED(section))
591 CALL section_create(section, __location__, name="MULLIKEN_RESTRAINT", &
592 description="Use mulliken charges in a restraint (check code for details)", &
593 n_keywords=7, n_subsections=0, repeats=.false.)
594
595 CALL keyword_create(keyword, __location__, name="STRENGTH", &
596 description="force constant of the restraint", &
597 usage="STRENGTH {real} ", default_r_val=0.1_dp)
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 CALL keyword_create(keyword, __location__, name="TARGET", &
602 description="target value of the restraint", &
603 usage="TARGET {real} ", default_r_val=1._dp)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL keyword_create(keyword, __location__, name="ATOMS", &
608 description="Specifies the list of atoms that is summed in the restraint", &
609 usage="ATOMS {integer} {integer} .. {integer}", &
610 n_var=-1, type_of_var=integer_t)
611 CALL section_add_keyword(section, keyword)
612 CALL keyword_release(keyword)
613
614 END SUBROUTINE create_mulliken_section
615
616! **************************************************************************************************
617!> \brief ...
618!> \param section ...
619!> \param section_name ...
620! **************************************************************************************************
621 SUBROUTINE create_ddapc_restraint_section(section, section_name)
622 TYPE(section_type), POINTER :: section
623 CHARACTER(len=*), INTENT(in) :: section_name
624
625 TYPE(keyword_type), POINTER :: keyword
626 TYPE(section_type), POINTER :: print_key
627
628 NULLIFY (keyword, print_key)
629 cpassert(.NOT. ASSOCIATED(section))
630 CALL section_create(section, __location__, name=trim(adjustl(section_name)), &
631 description="Use DDAPC charges in a restraint (check code for details)", &
632 n_keywords=7, n_subsections=0, repeats=.true.)
633
634 CALL keyword_create(keyword, __location__, name="TYPE_OF_DENSITY", &
635 description="Specifies the type of density used for the fitting", &
636 usage="TYPE_OF_DENSITY (FULL|SPIN)", &
637 enum_c_vals=s2a("FULL", "SPIN"), &
638 enum_i_vals=[do_full_density, do_spin_density], &
639 enum_desc=s2a("Full density", "Spin density"), &
640 default_i_val=do_full_density)
641 CALL section_add_keyword(section, keyword)
642 CALL keyword_release(keyword)
643
644 CALL keyword_create(keyword, __location__, name="STRENGTH", &
645 description="force constant of the restraint", &
646 usage="STRENGTH {real} ", default_r_val=0.1_dp)
647 CALL section_add_keyword(section, keyword)
648 CALL keyword_release(keyword)
649
650 CALL keyword_create(keyword, __location__, name="TARGET", &
651 description="target value of the restraint", &
652 usage="TARGET {real} ", default_r_val=1._dp)
653 CALL section_add_keyword(section, keyword)
654 CALL keyword_release(keyword)
655
656 CALL keyword_create(keyword, __location__, name="ATOMS", &
657 description="Specifies the list of atoms that is summed in the restraint", &
658 usage="ATOMS {integer} {integer} .. {integer}", &
659 n_var=-1, type_of_var=integer_t)
660 CALL section_add_keyword(section, keyword)
661 CALL keyword_release(keyword)
662
663 CALL keyword_create(keyword, __location__, name="COEFF", &
664 description="Defines the the coefficient of the atom in the atom list (default is one) ", &
665 usage="COEFF 1.0 -1.0", &
666 type_of_var=real_t, n_var=-1)
667 CALL section_add_keyword(section, keyword)
668 CALL keyword_release(keyword)
669
670 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
671 description="Specifies the functional form of the term added", &
672 usage="FUNCTIONAL_FORM RESTRAINT", &
673 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
674 enum_i_vals=[do_ddapc_restraint, do_ddapc_constraint], &
675 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
676 default_i_val=do_ddapc_restraint)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
681 description="Controls the printing basic info about the method", &
682 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
683 CALL section_add_subsection(section, print_key)
684 CALL section_release(print_key)
685
686 END SUBROUTINE create_ddapc_restraint_section
687
688! **************************************************************************************************
689!> \brief ...
690!> \param section ...
691! **************************************************************************************************
692 SUBROUTINE create_s2_restraint_section(section)
693 TYPE(section_type), POINTER :: section
694
695 TYPE(keyword_type), POINTER :: keyword
696
697 NULLIFY (keyword)
698 cpassert(.NOT. ASSOCIATED(section))
699
700 CALL section_create(section, __location__, name="S2_RESTRAINT", &
701 description="Use S2 in a re/constraint (OT only)", &
702 n_keywords=7, n_subsections=0, repeats=.false.)
703
704 CALL keyword_create(keyword, __location__, name="STRENGTH", &
705 description="force constant of the restraint", &
706 usage="STRENGTH {real} ", default_r_val=0.1_dp)
707 CALL section_add_keyword(section, keyword)
708 CALL keyword_release(keyword)
709
710 CALL keyword_create(keyword, __location__, name="TARGET", &
711 description="target value of the restraint", &
712 usage="TARGET {real} ", default_r_val=1._dp)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
717 description="Specifies the functional form of the term added", &
718 usage="FUNCTIONAL_FORM RESTRAINT", &
719 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
720 enum_i_vals=[do_s2_restraint, do_s2_constraint], &
721 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
722 default_i_val=do_s2_restraint)
723 CALL section_add_keyword(section, keyword)
724 CALL keyword_release(keyword)
725
726 END SUBROUTINE create_s2_restraint_section
727
728! **************************************************************************************************
729!> \brief input section for optional parameters for LRIGPW
730!> LRI: local resolution of identity
731!> \param section the section to create
732!> \author Dorothea Golze [02.2015]
733! **************************************************************************************************
734 SUBROUTINE create_lrigpw_section(section)
735 TYPE(section_type), POINTER :: section
736
737 TYPE(keyword_type), POINTER :: keyword
738
739 cpassert(.NOT. ASSOCIATED(section))
740 CALL section_create(section, __location__, name="LRIGPW", &
741 description="This section specifies optional parameters for LRIGPW.", &
742 n_keywords=3, n_subsections=0, repeats=.false., citations=[golze2017b])
743
744 NULLIFY (keyword)
745
746 CALL keyword_create(keyword, __location__, name="LRI_OVERLAP_MATRIX", &
747 description="Specifies whether to calculate the inverse or the "// &
748 "pseudoinverse of the overlap matrix of the auxiliary "// &
749 "basis set. Calculating the pseudoinverse is necessary "// &
750 "for very large auxiliary basis sets, but more expensive. "// &
751 "Using the pseudoinverse, consistent forces are not "// &
752 "guaranteed yet.", &
753 usage="LRI_OVERLAP_MATRIX INVERSE", &
754 enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
755 "AUTOSELECT"), &
756 enum_desc=s2a("Calculate inverse of the overlap matrix.", &
757 "Calculate the pseuodinverse of the overlap matrix "// &
758 "using singular value decomposition.", &
759 "Calculate the pseudoinverse of the overlap matrix "// &
760 "by prior diagonalization.", &
761 "Choose automatically for each pair whether to "// &
762 "calculate the inverse or pseudoinverse based on the "// &
763 "condition number of the overlap matrix for each pair. "// &
764 "Calculating the pseudoinverse is much more expensive."), &
765 enum_i_vals=[do_lri_inv, do_lri_pseudoinv_svd, &
766 do_lri_pseudoinv_diag, do_lri_inv_auto], &
767 default_i_val=do_lri_inv)
768 CALL section_add_keyword(section, keyword)
769 CALL keyword_release(keyword)
770
771 CALL keyword_create(keyword, __location__, name="MAX_CONDITION_NUM", &
772 description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
773 "keyword specifies that the pseudoinverse is calculated "// &
774 "only if the LOG of the condition number of the lri "// &
775 "overlap matrix is larger than the given value.", &
776 usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
777 CALL section_add_keyword(section, keyword)
778 CALL keyword_release(keyword)
779
780 CALL keyword_create(keyword, __location__, name="EPS_O3_INT", &
781 description="Threshold for ABA and ABB integrals in LRI. "// &
782 "This is used for screening in the KS and "// &
783 "force calculations (tensor contractions).", &
784 usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
785 CALL section_add_keyword(section, keyword)
786 CALL keyword_release(keyword)
787
788 CALL keyword_create(keyword, __location__, name="DEBUG_LRI_INTEGRALS", &
789 description="Debug the integrals needed for LRIGPW.", &
790 usage="DEBUG_LRI_INTEGRALS TRUE", &
791 default_l_val=.false., lone_keyword_l_val=.true.)
792 CALL section_add_keyword(section, keyword)
793 CALL keyword_release(keyword)
794
795 CALL keyword_create(keyword, __location__, name="EXACT_1C_TERMS", &
796 description="Don't use LRI for one center densities.", &
797 usage="EXACT_1C_TERMS TRUE", &
798 default_l_val=.false., lone_keyword_l_val=.true.)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 CALL keyword_create(keyword, __location__, name="PPL_RI", &
803 description="Use LRI/RI for local pseudopotential.", &
804 usage="PPL_RI TRUE", &
805 default_l_val=.false., lone_keyword_l_val=.true.)
806 CALL section_add_keyword(section, keyword)
807 CALL keyword_release(keyword)
808
809 CALL keyword_create(keyword, __location__, name="RI_STATISTIC", &
810 description="Print statistical information on the RI calculation.", &
811 usage="RI_STATISTIC TRUE", &
812 default_l_val=.false., lone_keyword_l_val=.true.)
813 CALL section_add_keyword(section, keyword)
814 CALL keyword_release(keyword)
815
816 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_APPROXIMATION", &
817 description="Calculate distant pairs using an independent atom approximation.", &
818 usage="DISTANT_PAIR_APPROXIMATION TRUE", &
819 default_l_val=.false., lone_keyword_l_val=.true.)
820 CALL section_add_keyword(section, keyword)
821 CALL keyword_release(keyword)
822
823 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_METHOD", &
824 description="Method used to separate pair density for distant pairs. "// &
825 "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
826 "LW (shell function weights)", &
827 usage="DISTANT_PAIR_METHOD {method}", &
828 default_c_val="LW")
829 CALL section_add_keyword(section, keyword)
830 CALL keyword_release(keyword)
831
832 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_RADII", &
833 description="Inner and outer radii used in distant "// &
834 "pair separation. Smooth interpolation between inner and outer "// &
835 "radius is used.", &
836 usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
837 n_var=2, default_r_vals=[8._dp, 12._dp], unit_str='bohr', &
838 type_of_var=real_t)
839 CALL section_add_keyword(section, keyword)
840 CALL keyword_release(keyword)
841
842 CALL keyword_create(keyword, __location__, name="SHG_LRI_INTEGRALS", &
843 description="Uses the SHG (solid harmonic Gaussian) integral "// &
844 "scheme instead of Obara-Saika", &
845 usage="SHG_LRI_INTEGRALS TRUE", &
846 default_l_val=.true., lone_keyword_l_val=.true., &
847 citations=[golze2017a])
848 CALL section_add_keyword(section, keyword)
849 CALL keyword_release(keyword)
850
851 CALL keyword_create(keyword, __location__, name="RI_SINV", &
852 description="Approximation to be used for the inverse of the "// &
853 "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
854 "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
855 "NONE: no approximation used with CG solver.", &
856 usage="RI_SINV NONE", default_c_val="INVF")
857 CALL section_add_keyword(section, keyword)
858 CALL keyword_release(keyword)
859
860 END SUBROUTINE create_lrigpw_section
861
862END MODULE input_cp2k_qs
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::vandevondele2006
integer, save, public vandevondele2006
Definition bibliography.F:36
bibliography::golze2017b
integer, save, public golze2017b
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::golze2017a
integer, save, public golze2017a
Definition bibliography.F:36
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:36
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:36
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:36
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:36
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:36
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
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::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
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_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:256
input_constants::do_gapw_gct
integer, parameter, public do_gapw_gct
Definition input_constants.F:229
input_constants::do_gapw_gcs
integer, parameter, public do_gapw_gcs
Definition input_constants.F:229
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:773
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:256
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:773
input_constants::wfi_frozen_method_nr
integer, parameter, public wfi_frozen_method_nr
Definition input_constants.F:243
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:256
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:233
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:256
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:243
input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:243
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:243
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:256
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:733
input_constants::wfi_use_prev_rho_r_method_nr
integer, parameter, public wfi_use_prev_rho_r_method_nr
Definition input_constants.F:243
input_constants::do_lri_inv_auto
integer, parameter, public do_lri_inv_auto
Definition input_constants.F:1136
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:233
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:243
input_constants::wfi_gext_proj_qtr_nr
integer, parameter, public wfi_gext_proj_qtr_nr
Definition input_constants.F:243
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:280
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:256
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:233
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:256
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:256
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:233
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:239
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:233
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:256
input_constants::do_lri_pseudoinv_svd
integer, parameter, public do_lri_pseudoinv_svd
Definition input_constants.F:1136
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:256
input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition input_constants.F:229
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:256
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:256
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:243
input_constants::do_spin_density
integer, parameter, public do_spin_density
Definition input_constants.F:42
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:243
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:239
input_constants::wfi_gext_proj_nr
integer, parameter, public wfi_gext_proj_nr
Definition input_constants.F:243
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:256
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:280
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:243
input_constants::do_lri_inv
integer, parameter, public do_lri_inv
Definition input_constants.F:1136
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:256
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:733
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:239
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:256
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:42
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:256
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:156
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:256
input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:243
input_constants::do_lri_pseudoinv_diag
integer, parameter, public do_lri_pseudoinv_diag
Definition input_constants.F:1136
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:156
input_cp2k_distribution
function that builds the distribution section of the input
Definition input_cp2k_distribution.F:14
input_cp2k_distribution::create_distribution_section
subroutine, public create_distribution_section(section)
Creates the distribution section.
Definition input_cp2k_distribution.F:44
input_cp2k_opt
function that build the dft section of the input
Definition input_cp2k_opt.F:14
input_cp2k_opt::create_optimize_lri_basis_section
subroutine, public create_optimize_lri_basis_section(section)
input section for optimization of the auxililary basis for LRIGPW
Definition input_cp2k_opt.F:55
input_cp2k_opt::create_optimize_dmfet
subroutine, public create_optimize_dmfet(section)
Input for density matrix functional embedding, DMFET.
Definition input_cp2k_opt.F:318
input_cp2k_opt::create_optimize_embed
subroutine, public create_optimize_embed(section)
Input for DFT embedding.
Definition input_cp2k_opt.F:135
input_cp2k_qs
function that build the QS section of the input
Definition input_cp2k_qs.F:15
input_cp2k_qs::create_qs_section
subroutine, public create_qs_section(section)
creates the input section for the qs part
Definition input_cp2k_qs.F:78
input_cp2k_qs::create_lrigpw_section
subroutine, public create_lrigpw_section(section)
input section for optional parameters for LRIGPW LRI: local resolution of identity
Definition input_cp2k_qs.F:735
input_cp2k_qs::create_ddapc_restraint_section
subroutine, public create_ddapc_restraint_section(section, section_name)
...
Definition input_cp2k_qs.F:622
input_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_cdft_control_section
subroutine, public create_cdft_control_section(section)
Creates the input section for defining CDFT constraints.
Definition input_cp2k_scf.F:1394
input_cp2k_se
function that build the semi empirical section of the input
Definition input_cp2k_se.F:15
input_cp2k_se::create_se_control_section
subroutine, public create_se_control_section(section)
...
Definition input_cp2k_se.F:51
input_cp2k_tb
function that build the dft section of the input
Definition input_cp2k_tb.F:14
input_cp2k_tb::create_dftb_control_section
subroutine, public create_dftb_control_section(section)
...
Definition input_cp2k_tb.F:51
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:129
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::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
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::do_pw_grid_blocked_false
integer, parameter, public do_pw_grid_blocked_false
Definition pw_grids.F:77
pw_grids::do_pw_grid_blocked_true
integer, parameter, public do_pw_grid_blocked_true
Definition pw_grids.F:77
pw_grids::do_pw_grid_blocked_free
integer, parameter, public do_pw_grid_blocked_free
Definition pw_grids.F:77
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102