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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_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) in weight function for "// &
263 "accurate integration in GAPW.", &
264 usage="ALPHA_WEIGHTS 10.0", default_r_val=6.0_dp)
265 CALL section_add_keyword(section, keyword)
266 CALL keyword_release(keyword)
267
268 CALL keyword_create( &
269 keyword, __location__, name="ORDER_WEIGHTS", &
270 description="Order of r^2 polynomial (2n) in weight function for "// &
271 "accurate integration in GAPW.", &
272 usage="ORDER_WEIGHTS 1", default_i_val=0)
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="MIN_PAIR_LIST_RADIUS", &
277 description="Set the minimum value [Bohr] for the overlap pair list radius."// &
278 " Default is 0.0 Bohr, negative values are changed to the cell size."// &
279 " This allows to control the sparsity of the KS matrix for HFX calculations.", &
280 usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 ! Logicals
285 CALL keyword_create(keyword, __location__, name="LS_SCF", &
286 description="Perform a linear scaling SCF", &
287 usage="LS_SCF", lone_keyword_l_val=.true., &
288 default_l_val=.false.)
289 CALL section_add_keyword(section, keyword)
290 CALL keyword_release(keyword)
291
292 CALL keyword_create(keyword, __location__, name="ALMO_SCF", &
293 description="Perform ALMO SCF", &
294 usage="ALMO_SCF", lone_keyword_l_val=.true., &
295 default_l_val=.false.)
296 CALL section_add_keyword(section, keyword)
297 CALL keyword_release(keyword)
298
299 CALL keyword_create(keyword, __location__, name="TRANSPORT", &
300 description="Perform transport calculations (coupling CP2K and OMEN)", &
301 usage="TRANSPORT", lone_keyword_l_val=.true., &
302 default_l_val=.false.)
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 CALL keyword_create(keyword, __location__, name="KG_METHOD", &
307 description="Use a Kim-Gordon-like scheme.", &
308 usage="KG_METHOD", lone_keyword_l_val=.true., &
309 default_l_val=.false., citations=[iannuzzi2006, brelaz1979, andermatt2016])
310 CALL section_add_keyword(section, keyword)
311 CALL keyword_release(keyword)
312
313 CALL keyword_create(keyword, __location__, name="REF_EMBED_SUBSYS", &
314 description="A total, reference, system in DFT embedding. ", &
315 usage="REF_EMBED_SUBSYS FALSE", &
316 default_l_val=.false., lone_keyword_l_val=.true.)
317 CALL section_add_keyword(section, keyword)
318 CALL keyword_release(keyword)
319
320 CALL keyword_create(keyword, __location__, name="CLUSTER_EMBED_SUBSYS", &
321 description="A cluster treated with DFT in DFT embedding. ", &
322 usage="CLUSTER_EMBED_SUBSYS FALSE", &
323 default_l_val=.false., lone_keyword_l_val=.true.)
324 CALL section_add_keyword(section, keyword)
325 CALL keyword_release(keyword)
326
327 CALL keyword_create(keyword, __location__, name="HIGH_LEVEL_EMBED_SUBSYS", &
328 description="A cluster treated with a high-level method in DFT embedding. ", &
329 usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
330 default_l_val=.false., lone_keyword_l_val=.true.)
331 CALL section_add_keyword(section, keyword)
332 CALL keyword_release(keyword)
333
334 CALL keyword_create(keyword, __location__, name="DFET_EMBEDDED", &
335 description="Calculation with DFT-embedding potential. ", &
336 usage="DFET_EMBEDDED FALSE", &
337 default_l_val=.false., lone_keyword_l_val=.true.)
338 CALL section_add_keyword(section, keyword)
339 CALL keyword_release(keyword)
340
341 CALL keyword_create(keyword, __location__, name="DMFET_EMBEDDED", &
342 description="Calculation with DM embedding potential. ", &
343 usage="DMFET_EMBEDDED FALSE", &
344 default_l_val=.false., lone_keyword_l_val=.true.)
345 CALL section_add_keyword(section, keyword)
346 CALL keyword_release(keyword)
347
348 ! Integers
349 CALL keyword_create(keyword, __location__, name="STO_NG", &
350 description="Order of Gaussian type expansion of Slater orbital basis sets.", &
351 usage="STO_NG", default_i_val=6)
352 CALL section_add_keyword(section, keyword)
353 CALL keyword_release(keyword)
354
355 CALL keyword_create(keyword, __location__, name="LMAXN1", &
356 variants=["LMAXRHO1"], &
357 description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
358 usage="LMAXN1 integer", &
359 default_i_val=-1)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 CALL keyword_create(keyword, __location__, name="LMAXN0", &
364 variants=["LMAXRHO0"], &
365 description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
366 usage="LMAXN0 integer", &
367 default_i_val=2)
368 CALL section_add_keyword(section, keyword)
369 CALL keyword_release(keyword)
370
371 CALL keyword_create(keyword, __location__, name="LADDN0", &
372 description="GAPW : integer added to the max L of the basis set, used to determine the "// &
373 "maximum value of L for the compensation charge density.", &
374 usage="LADDN0 integer", &
375 default_i_val=99)
376 CALL section_add_keyword(section, keyword)
377 CALL keyword_release(keyword)
378
379 ! Characters
380 CALL keyword_create(keyword, __location__, name="QUADRATURE", &
381 description="GAPW: algorithm to construct the atomic radial grids", &
382 usage="QUADRATURE GC_SIMPLE", &
383 enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
384 enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], &
385 enum_desc=s2a("Gauss-Chebyshev quadrature", &
386 "Transformed Gauss-Chebyshev quadrature", &
387 "Logarithmic transformed Gauss-Chebyshev quadrature"), &
388 default_i_val=do_gapw_log)
389 CALL section_add_keyword(section, keyword)
390 CALL keyword_release(keyword)
391
392 CALL keyword_create(keyword, __location__, name="PW_GRID", &
393 description="What kind of PW_GRID should be employed", &
394 usage="PW_GRID NS-FULLSPACE", &
395 enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
396 enum_desc=s2a("- not tested", " tested", " - not tested"), &
397 enum_i_vals=[do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace], &
398 default_i_val=do_pwgrid_ns_fullspace)
399 CALL section_add_keyword(section, keyword)
400 CALL keyword_release(keyword)
401
402 CALL keyword_create(keyword, __location__, name="PW_GRID_LAYOUT", &
403 description="Force a particular real-space layout for the plane waves grids. "// &
404 "Numbers &le; 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
405 "The default (/-1,-1/) causes CP2K to select a good value, "// &
406 "i.e. plane distributed for large grids, more general distribution for small grids.", &
407 usage="PW_GRID_LAYOUT 4 16", &
408 repeats=.false., n_var=2, &
409 default_i_vals=[-1, -1])
410 CALL section_add_keyword(section, keyword)
411 CALL keyword_release(keyword)
412
413 CALL keyword_create(keyword, __location__, name="PW_GRID_BLOCKED", &
414 description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
415 usage="PW_GRID_BLOCKED FREE", &
416 enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
417 enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
418 enum_i_vals=[do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false], &
419 default_i_val=do_pw_grid_blocked_free)
420 CALL section_add_keyword(section, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create( &
424 keyword, __location__, name="EXTRAPOLATION", &
425 variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
426 description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
427 "Not all options are available for all simulation methods. "// &
428 "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
429 citations=[kolafa2004, vandevondele2005a, kuhne2007], &
430 usage="EXTRAPOLATION PS", &
431 enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "LINEAR_WF", "LINEAR_P", "LINEAR_PS", &
432 "USE_PREV_WF", "PS", "FROZEN", "ASPC", "GEXT_PROJ", "GEXT_PROJ_QTR"), &
433 enum_desc=s2a( &
434 "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
435 "Use the previous density matrix", &
436 "Linear extrapolation of the wavefunction (not available for k-points)", &
437 "Linear extrapolation of the density matrix", &
438 "Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
439 "Use the previous wavefunction", &
440 "Higher order extrapolation of the density matrix times the overlap matrix", &
441 "Frozen ... (not available for k-points)", &
442 "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy.", &
443 "GExt extrapolation for the density matrix times the overlap matrix.", &
444 "Quasi time reversible GExt extrapolation for the density matrix times the overlap matrix."), &
445 enum_i_vals=[ &
446 wfi_use_guess_method_nr, &
447 wfi_use_prev_p_method_nr, &
448 wfi_linear_wf_method_nr, &
449 wfi_linear_p_method_nr, &
450 wfi_linear_ps_method_nr, &
451 wfi_use_prev_wf_method_nr, &
452 wfi_ps_method_nr, &
453 wfi_frozen_method_nr, &
454 wfi_aspc_nr, &
455 wfi_gext_proj_nr, &
456 wfi_gext_proj_qtr_nr], &
457 default_i_val=wfi_aspc_nr)
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
462 description="Order for the PS, ASPC extrapolation (typically 2-4) or "// &
463 "order for the GEXT_PROJ, GEXT_PROJ_QTR extrapolation (typically 4-10). "// &
464 "Higher order might bring more accuracy, but comes, "// &
465 "for large systems, also at some cost. "// &
466 "In some cases, a high order extrapolation is not stable,"// &
467 " and the order needs to be reduced.", &
468 usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
469 CALL section_add_keyword(section, keyword)
470 CALL keyword_release(keyword)
471
472 CALL keyword_create(keyword, __location__, name="METHOD", &
473 description="Specifies the electronic structure method that should be employed", &
474 usage="METHOD GAPW", &
475 enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
476 "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
477 enum_desc=s2a("Gaussian and augmented plane waves method", &
478 "Gaussian and augmented plane waves method only for XC", &
479 "Gaussian and plane waves method", &
480 "Local resolution of identity method", &
481 "Resolution of identity method for HXC terms", &
482 "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
483 "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
484 "RM1 semiempirical", &
485 "PNNL semiempirical", &
486 "DFTB Density Functional based Tight-Binding", &
487 "GFN-xTB Extended Tight-Binding", &
488 "OFGPW Orbital-free GPW method"), &
489 enum_i_vals=[do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
490 do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
491 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
492 do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw], &
493 citations=[lippert1997, lippert1999, krack2000, vandevondele2005a, &
494 vandevondele2006, dewar1977, dewar1985, rocha2006, stewart1989, thiel1992, &
495 repasky2002, stewart2007, vanvoorhis2015, schenter2008], &
496 default_i_val=do_method_gpw)
497 CALL section_add_keyword(section, keyword)
498 CALL keyword_release(keyword)
499
500 CALL keyword_create(keyword, __location__, name="CORE_PPL", &
501 description="Specifies the method used to calculate the local pseudopotential contribution.", &
502 usage="CORE_PPL ANALYTIC", &
503 enum_c_vals=s2a("ANALYTIC", "GRID"), &
504 enum_desc=s2a("Analytic integration of integrals", &
505 "Numerical integration on real space grid. Lumped together with core charge"), &
506 enum_i_vals=[do_ppl_analytic, do_ppl_grid], &
507 default_i_val=do_ppl_analytic)
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="EMBED_RESTART_FILE_NAME", &
512 description="Root of the file name where to read the embedding "// &
513 "potential guess.", &
514 usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
515 type_of_var=lchar_t)
516 CALL section_add_keyword(section, keyword)
517 CALL keyword_release(keyword)
518
519 CALL keyword_create(keyword, __location__, name="EMBED_CUBE_FILE_NAME", &
520 description="Root of the file name where to read the embedding "// &
521 "potential (guess) as a cube. Whitespace-separated cube values are accepted. If "// &
522 "adjacent values are written without whitespace, each value must occupy a "// &
523 "13-character E13.5 field.", &
524 usage="EMBED_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 keyword_create(keyword, __location__, name="EMBED_SPIN_CUBE_FILE_NAME", &
530 description="Root of the file name where to read the spin part "// &
531 "of the embedding potential (guess) as a cube. Whitespace-separated cube values are "// &
532 "accepted. If adjacent values are written without whitespace, each value must occupy "// &
533 "a 13-character E13.5 field.", &
534 usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
535 type_of_var=lchar_t)
536 CALL section_add_keyword(section, keyword)
537 CALL keyword_release(keyword)
538
539 CALL create_distribution_section(subsection)
540 CALL section_add_subsection(section, subsection)
541 CALL section_release(subsection)
542
543 CALL create_dftb_control_section(subsection)
544 CALL section_add_subsection(section, subsection)
545 CALL section_release(subsection)
546
547 CALL create_xtb_control_section(subsection)
548 CALL section_add_subsection(section, subsection)
549 CALL section_release(subsection)
550
551 CALL create_se_control_section(subsection)
552 CALL section_add_subsection(section, subsection)
553 CALL section_release(subsection)
554
555 CALL create_mulliken_section(subsection)
556 CALL section_add_subsection(section, subsection)
557 CALL section_release(subsection)
558
559 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
560 CALL section_add_subsection(section, subsection)
561 CALL section_release(subsection)
562
563 CALL create_cdft_control_section(subsection)
564 CALL section_add_subsection(section, subsection)
565 CALL section_release(subsection)
566
567 CALL create_s2_restraint_section(subsection)
568 CALL section_add_subsection(section, subsection)
569 CALL section_release(subsection)
570
571 CALL create_lrigpw_section(subsection)
572 CALL section_add_subsection(section, subsection)
573 CALL section_release(subsection)
574
575 CALL create_optimize_lri_basis_section(subsection)
576 CALL section_add_subsection(section, subsection)
577 CALL section_release(subsection)
578
579 ! Embedding subsections: DFET and DMFET
580 CALL create_optimize_embed(subsection)
581 CALL section_add_subsection(section, subsection)
582 CALL section_release(subsection)
583
584 CALL create_optimize_dmfet(subsection)
585 CALL section_add_subsection(section, subsection)
586 CALL section_release(subsection)
587
588 END SUBROUTINE create_qs_section
589
590! **************************************************************************************************
591!> \brief ...
592!> \param section ...
593! **************************************************************************************************
594 SUBROUTINE create_mulliken_section(section)
595 TYPE(section_type), POINTER :: section
596
597 TYPE(keyword_type), POINTER :: keyword
598
599 NULLIFY (keyword)
600 cpassert(.NOT. ASSOCIATED(section))
601 CALL section_create(section, __location__, name="MULLIKEN_RESTRAINT", &
602 description="Use mulliken charges in a restraint (check code for details)", &
603 n_keywords=7, n_subsections=0, repeats=.false.)
604
605 CALL keyword_create(keyword, __location__, name="STRENGTH", &
606 description="force constant of the restraint", &
607 usage="STRENGTH {real} ", default_r_val=0.1_dp)
608 CALL section_add_keyword(section, keyword)
609 CALL keyword_release(keyword)
610
611 CALL keyword_create(keyword, __location__, name="TARGET", &
612 description="target value of the restraint", &
613 usage="TARGET {real} ", default_r_val=1._dp)
614 CALL section_add_keyword(section, keyword)
615 CALL keyword_release(keyword)
616
617 CALL keyword_create(keyword, __location__, name="ATOMS", &
618 description="Specifies the list of atoms that is summed in the restraint", &
619 usage="ATOMS {integer} {integer} .. {integer}", &
620 n_var=-1, type_of_var=integer_t)
621 CALL section_add_keyword(section, keyword)
622 CALL keyword_release(keyword)
623
624 END SUBROUTINE create_mulliken_section
625
626! **************************************************************************************************
627!> \brief ...
628!> \param section ...
629!> \param section_name ...
630! **************************************************************************************************
631 SUBROUTINE create_ddapc_restraint_section(section, section_name)
632 TYPE(section_type), POINTER :: section
633 CHARACTER(len=*), INTENT(in) :: section_name
634
635 TYPE(keyword_type), POINTER :: keyword
636 TYPE(section_type), POINTER :: print_key
637
638 NULLIFY (keyword, print_key)
639 cpassert(.NOT. ASSOCIATED(section))
640 CALL section_create(section, __location__, name=trim(adjustl(section_name)), &
641 description="Use DDAPC charges in a restraint (check code for details)", &
642 n_keywords=7, n_subsections=0, repeats=.true.)
643
644 CALL keyword_create(keyword, __location__, name="TYPE_OF_DENSITY", &
645 description="Specifies the type of density used for the fitting", &
646 usage="TYPE_OF_DENSITY (FULL|SPIN)", &
647 enum_c_vals=s2a("FULL", "SPIN"), &
648 enum_i_vals=[do_full_density, do_spin_density], &
649 enum_desc=s2a("Full density", "Spin density"), &
650 default_i_val=do_full_density)
651 CALL section_add_keyword(section, keyword)
652 CALL keyword_release(keyword)
653
654 CALL keyword_create(keyword, __location__, name="STRENGTH", &
655 description="force constant of the restraint", &
656 usage="STRENGTH {real} ", default_r_val=0.1_dp)
657 CALL section_add_keyword(section, keyword)
658 CALL keyword_release(keyword)
659
660 CALL keyword_create(keyword, __location__, name="TARGET", &
661 description="target value of the restraint", &
662 usage="TARGET {real} ", default_r_val=1._dp)
663 CALL section_add_keyword(section, keyword)
664 CALL keyword_release(keyword)
665
666 CALL keyword_create(keyword, __location__, name="ATOMS", &
667 description="Specifies the list of atoms that is summed in the restraint", &
668 usage="ATOMS {integer} {integer} .. {integer}", &
669 n_var=-1, type_of_var=integer_t)
670 CALL section_add_keyword(section, keyword)
671 CALL keyword_release(keyword)
672
673 CALL keyword_create(keyword, __location__, name="COEFF", &
674 description="Defines the the coefficient of the atom in the atom list (default is one) ", &
675 usage="COEFF 1.0 -1.0", &
676 type_of_var=real_t, n_var=-1)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
681 description="Specifies the functional form of the term added", &
682 usage="FUNCTIONAL_FORM RESTRAINT", &
683 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
684 enum_i_vals=[do_ddapc_restraint, do_ddapc_constraint], &
685 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
686 default_i_val=do_ddapc_restraint)
687 CALL section_add_keyword(section, keyword)
688 CALL keyword_release(keyword)
689
690 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
691 description="Controls the printing basic info about the method", &
692 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
693 CALL section_add_subsection(section, print_key)
694 CALL section_release(print_key)
695
696 END SUBROUTINE create_ddapc_restraint_section
697
698! **************************************************************************************************
699!> \brief ...
700!> \param section ...
701! **************************************************************************************************
702 SUBROUTINE create_s2_restraint_section(section)
703 TYPE(section_type), POINTER :: section
704
705 TYPE(keyword_type), POINTER :: keyword
706
707 NULLIFY (keyword)
708 cpassert(.NOT. ASSOCIATED(section))
709
710 CALL section_create(section, __location__, name="S2_RESTRAINT", &
711 description="Use S2 in a re/constraint (OT only)", &
712 n_keywords=7, n_subsections=0, repeats=.false.)
713
714 CALL keyword_create(keyword, __location__, name="STRENGTH", &
715 description="force constant of the restraint", &
716 usage="STRENGTH {real} ", default_r_val=0.1_dp)
717 CALL section_add_keyword(section, keyword)
718 CALL keyword_release(keyword)
719
720 CALL keyword_create(keyword, __location__, name="TARGET", &
721 description="target value of the restraint", &
722 usage="TARGET {real} ", default_r_val=1._dp)
723 CALL section_add_keyword(section, keyword)
724 CALL keyword_release(keyword)
725
726 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
727 description="Specifies the functional form of the term added", &
728 usage="FUNCTIONAL_FORM RESTRAINT", &
729 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
730 enum_i_vals=[do_s2_restraint, do_s2_constraint], &
731 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
732 default_i_val=do_s2_restraint)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 END SUBROUTINE create_s2_restraint_section
737
738! **************************************************************************************************
739!> \brief input section for optional parameters for LRIGPW
740!> LRI: local resolution of identity
741!> \param section the section to create
742!> \author Dorothea Golze [02.2015]
743! **************************************************************************************************
744 SUBROUTINE create_lrigpw_section(section)
745 TYPE(section_type), POINTER :: section
746
747 TYPE(keyword_type), POINTER :: keyword
748
749 cpassert(.NOT. ASSOCIATED(section))
750 CALL section_create(section, __location__, name="LRIGPW", &
751 description="This section specifies optional parameters for LRIGPW.", &
752 n_keywords=3, n_subsections=0, repeats=.false., citations=[golze2017b])
753
754 NULLIFY (keyword)
755
756 CALL keyword_create(keyword, __location__, name="LRI_OVERLAP_MATRIX", &
757 description="Specifies whether to calculate the inverse or the "// &
758 "pseudoinverse of the overlap matrix of the auxiliary "// &
759 "basis set. Calculating the pseudoinverse is necessary "// &
760 "for very large auxiliary basis sets, but more expensive. "// &
761 "Using the pseudoinverse, consistent forces are not "// &
762 "guaranteed yet.", &
763 usage="LRI_OVERLAP_MATRIX INVERSE", &
764 enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
765 "AUTOSELECT"), &
766 enum_desc=s2a("Calculate inverse of the overlap matrix.", &
767 "Calculate the pseuodinverse of the overlap matrix "// &
768 "using singular value decomposition.", &
769 "Calculate the pseudoinverse of the overlap matrix "// &
770 "by prior diagonalization.", &
771 "Choose automatically for each pair whether to "// &
772 "calculate the inverse or pseudoinverse based on the "// &
773 "condition number of the overlap matrix for each pair. "// &
774 "Calculating the pseudoinverse is much more expensive."), &
775 enum_i_vals=[do_lri_inv, do_lri_pseudoinv_svd, &
776 do_lri_pseudoinv_diag, do_lri_inv_auto], &
777 default_i_val=do_lri_inv)
778 CALL section_add_keyword(section, keyword)
779 CALL keyword_release(keyword)
780
781 CALL keyword_create(keyword, __location__, name="MAX_CONDITION_NUM", &
782 description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
783 "keyword specifies that the pseudoinverse is calculated "// &
784 "only if the LOG of the condition number of the lri "// &
785 "overlap matrix is larger than the given value.", &
786 usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
787 CALL section_add_keyword(section, keyword)
788 CALL keyword_release(keyword)
789
790 CALL keyword_create(keyword, __location__, name="EPS_O3_INT", &
791 description="Threshold for ABA and ABB integrals in LRI. "// &
792 "This is used for screening in the KS and "// &
793 "force calculations (tensor contractions).", &
794 usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
795 CALL section_add_keyword(section, keyword)
796 CALL keyword_release(keyword)
797
798 CALL keyword_create(keyword, __location__, name="DEBUG_LRI_INTEGRALS", &
799 description="Debug the integrals needed for LRIGPW.", &
800 usage="DEBUG_LRI_INTEGRALS TRUE", &
801 default_l_val=.false., lone_keyword_l_val=.true.)
802 CALL section_add_keyword(section, keyword)
803 CALL keyword_release(keyword)
804
805 CALL keyword_create(keyword, __location__, name="EXACT_1C_TERMS", &
806 description="Don't use LRI for one center densities.", &
807 usage="EXACT_1C_TERMS TRUE", &
808 default_l_val=.false., lone_keyword_l_val=.true.)
809 CALL section_add_keyword(section, keyword)
810 CALL keyword_release(keyword)
811
812 CALL keyword_create(keyword, __location__, name="PPL_RI", &
813 description="Use LRI/RI for local pseudopotential.", &
814 usage="PPL_RI TRUE", &
815 default_l_val=.false., lone_keyword_l_val=.true.)
816 CALL section_add_keyword(section, keyword)
817 CALL keyword_release(keyword)
818
819 CALL keyword_create(keyword, __location__, name="RI_STATISTIC", &
820 description="Print statistical information on the RI calculation.", &
821 usage="RI_STATISTIC TRUE", &
822 default_l_val=.false., lone_keyword_l_val=.true.)
823 CALL section_add_keyword(section, keyword)
824 CALL keyword_release(keyword)
825
826 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_APPROXIMATION", &
827 description="Calculate distant pairs using an independent atom approximation.", &
828 usage="DISTANT_PAIR_APPROXIMATION TRUE", &
829 default_l_val=.false., lone_keyword_l_val=.true.)
830 CALL section_add_keyword(section, keyword)
831 CALL keyword_release(keyword)
832
833 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_METHOD", &
834 description="Method used to separate pair density for distant pairs. "// &
835 "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
836 "LW (shell function weights)", &
837 usage="DISTANT_PAIR_METHOD {method}", &
838 default_c_val="LW")
839 CALL section_add_keyword(section, keyword)
840 CALL keyword_release(keyword)
841
842 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_RADII", &
843 description="Inner and outer radii used in distant "// &
844 "pair separation. Smooth interpolation between inner and outer "// &
845 "radius is used.", &
846 usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
847 n_var=2, default_r_vals=[8._dp, 12._dp], unit_str='bohr', &
848 type_of_var=real_t)
849 CALL section_add_keyword(section, keyword)
850 CALL keyword_release(keyword)
851
852 CALL keyword_create(keyword, __location__, name="SHG_LRI_INTEGRALS", &
853 description="Uses the SHG (solid harmonic Gaussian) integral "// &
854 "scheme instead of Obara-Saika", &
855 usage="SHG_LRI_INTEGRALS TRUE", &
856 default_l_val=.true., lone_keyword_l_val=.true., &
857 citations=[golze2017a])
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860
861 CALL keyword_create(keyword, __location__, name="RI_SINV", &
862 description="Approximation to be used for the inverse of the "// &
863 "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
864 "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
865 "NONE: no approximation used with CG solver.", &
866 usage="RI_SINV NONE", default_c_val="INVF")
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 END SUBROUTINE create_lrigpw_section
871
872END 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:18
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:270
input_constants::do_gapw_gct
integer, parameter, public do_gapw_gct
Definition input_constants.F:244
input_constants::do_gapw_gcs
integer, parameter, public do_gapw_gcs
Definition input_constants.F:244
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:808
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:270
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:808
input_constants::wfi_frozen_method_nr
integer, parameter, public wfi_frozen_method_nr
Definition input_constants.F:258
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:270
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:248
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:270
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:258
input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:258
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:258
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:270
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:768
input_constants::do_lri_inv_auto
integer, parameter, public do_lri_inv_auto
Definition input_constants.F:1196
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:248
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:258
input_constants::wfi_gext_proj_qtr_nr
integer, parameter, public wfi_gext_proj_qtr_nr
Definition input_constants.F:258
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:294
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:270
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:248
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:270
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:270
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:248
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:254
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:248
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:270
input_constants::do_lri_pseudoinv_svd
integer, parameter, public do_lri_pseudoinv_svd
Definition input_constants.F:1196
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:270
input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition input_constants.F:244
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:270
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:270
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:258
input_constants::do_spin_density
integer, parameter, public do_spin_density
Definition input_constants.F:43
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:258
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:254
input_constants::wfi_gext_proj_nr
integer, parameter, public wfi_gext_proj_nr
Definition input_constants.F:258
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:270
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:294
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:258
input_constants::do_lri_inv
integer, parameter, public do_lri_inv
Definition input_constants.F:1196
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:270
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:768
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:254
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:270
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:43
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:270
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:270
input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:258
input_constants::do_lri_pseudoinv_diag
integer, parameter, public do_lri_pseudoinv_diag
Definition input_constants.F:1196
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:164
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:324
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:745
input_cp2k_qs::create_ddapc_restraint_section
subroutine, public create_ddapc_restraint_section(section, section_name)
...
Definition input_cp2k_qs.F:632
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:1631
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:65
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:148
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:448
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:514
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:570
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