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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 2000-2025 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_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
35 wfi_ps_method_nr, wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, &
36 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: precision to give the extension of a hard gaussian ", &
173 usage="EPSFIT real", default_r_val=1.0e-4_dp)
174 CALL section_add_keyword(section, keyword)
175 CALL keyword_release(keyword)
176
177 CALL keyword_create(keyword, __location__, name="EPSISO", &
178 variants=(/"EPS_ISO"/), &
179 description="GAPW: precision to determine an isolated projector", &
180 usage="EPSISO real", default_r_val=1.0e-12_dp)
181 CALL section_add_keyword(section, keyword)
182 CALL keyword_release(keyword)
183
184 CALL keyword_create(keyword, __location__, name="EPSSVD", &
185 variants=(/"EPS_SVD"/), &
186 description="GAPW: tolerance used in the singular value decomposition of the projector matrix", &
187 usage="EPS_SVD real", default_r_val=1.0e-8_dp)
188 CALL section_add_keyword(section, keyword)
189 CALL keyword_release(keyword)
190
191 CALL keyword_create(keyword, __location__, name="EPSRHO0", &
192 variants=s2a("EPSVRHO0", "EPS_VRHO0"), &
193 description="GAPW : precision to determine the range of V(rho0-rho0soft)", &
194 usage="EPSRHO0 real", default_r_val=1.0e-6_dp)
195 CALL section_add_keyword(section, keyword)
196 CALL keyword_release(keyword)
197
198 CALL keyword_create(keyword, __location__, name="ALPHA0_HARD", &
199 variants=s2a("ALPHA0_H", "ALPHA0"), &
200 description="GAPW: Exponent for hard compensation charge", &
201 usage="ALPHA0_HARD real", default_r_val=0.0_dp)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create( &
206 keyword, __location__, name="FORCE_PAW", &
207 description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
208 "the local densities are computed even if hard and soft should be equal. "// &
209 "If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
210 "the corresponding density contribution goes on the global grid and is expanded in PW. "// &
211 "This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
212 usage="FORCE_PAW", &
213 default_l_val=.false., lone_keyword_l_val=.true.)
214 CALL section_add_keyword(section, keyword)
215 CALL keyword_release(keyword)
216
217 CALL keyword_create(keyword, __location__, name="MAX_RAD_LOCAL", &
218 description="GAPW : maximum radius of gaussian functions"// &
219 " included in the generation of projectors", &
220 usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
221 CALL section_add_keyword(section, keyword)
222 CALL keyword_release(keyword)
223
224 CALL keyword_create(keyword, __location__, name="GAPW_1C_BASIS", &
225 description="Specifies how to construct the GAPW one center basis set. "// &
226 "Default is to use the primitives from the orbital basis.", &
227 usage="GAPW_1C_BASIS MEDIUM", &
228 enum_c_vals=s2a("ORB", "EXT_SMALL", "EXT_MEDIUM", "EXT_LARGE", "EXT_VERY_LARGE"), &
229 enum_desc=s2a("Use orbital basis set.", &
230 "Extension using Small number of primitive Gaussians.", &
231 "Extension using Medium number of primitive Gaussians.", &
232 "Extension using Large number of primitive Gaussians.", &
233 "Extension using Very Large number of primitive Gaussians."), &
234 enum_i_vals=(/gapw_1c_orb, gapw_1c_small, gapw_1c_medium, &
235 gapw_1c_large, gapw_1c_very_large/), &
236 default_i_val=gapw_1c_orb)
237 CALL section_add_keyword(section, keyword)
238 CALL keyword_release(keyword)
239
240 CALL keyword_create(keyword, __location__, name="MIN_PAIR_LIST_RADIUS", &
241 description="Set the minimum value [Bohr] for the overlap pair list radius."// &
242 " Default is 0.0 Bohr, negative values are changed to the cell size."// &
243 " This allows to control the sparsity of the KS matrix for HFX calculations.", &
244 usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 ! Logicals
249 CALL keyword_create(keyword, __location__, name="LS_SCF", &
250 description="Perform a linear scaling SCF", &
251 usage="LS_SCF", lone_keyword_l_val=.true., &
252 default_l_val=.false.)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="ALMO_SCF", &
257 description="Perform ALMO SCF", &
258 usage="ALMO_SCF", lone_keyword_l_val=.true., &
259 default_l_val=.false.)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="TRANSPORT", &
264 description="Perform transport calculations (coupling CP2K and OMEN)", &
265 usage="TRANSPORT", lone_keyword_l_val=.true., &
266 default_l_val=.false.)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, name="KG_METHOD", &
271 description="Use a Kim-Gordon-like scheme.", &
272 usage="KG_METHOD", lone_keyword_l_val=.true., &
273 default_l_val=.false., citations=(/iannuzzi2006, brelaz1979, andermatt2016/))
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="REF_EMBED_SUBSYS", &
278 description="A total, reference, system in DFT embedding. ", &
279 usage="REF_EMBED_SUBSYS FALSE", &
280 default_l_val=.false., lone_keyword_l_val=.true.)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="CLUSTER_EMBED_SUBSYS", &
285 description="A cluster treated with DFT in DFT embedding. ", &
286 usage="CLUSTER_EMBED_SUBSYS FALSE", &
287 default_l_val=.false., lone_keyword_l_val=.true.)
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="HIGH_LEVEL_EMBED_SUBSYS", &
292 description="A cluster treated with a high-level method in DFT embedding. ", &
293 usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
294 default_l_val=.false., lone_keyword_l_val=.true.)
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297
298 CALL keyword_create(keyword, __location__, name="DFET_EMBEDDED", &
299 description="Calculation with DFT-embedding potential. ", &
300 usage="DFET_EMBEDDED FALSE", &
301 default_l_val=.false., lone_keyword_l_val=.true.)
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, name="DMFET_EMBEDDED", &
306 description="Calculation with DM embedding potential. ", &
307 usage="DMFET_EMBEDDED FALSE", &
308 default_l_val=.false., lone_keyword_l_val=.true.)
309 CALL section_add_keyword(section, keyword)
310 CALL keyword_release(keyword)
311
312 ! Integers
313 CALL keyword_create(keyword, __location__, name="STO_NG", &
314 description="Order of Gaussian type expansion of Slater orbital basis sets.", &
315 usage="STO_NG", default_i_val=6)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="LMAXN1", &
320 variants=(/"LMAXRHO1"/), &
321 description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
322 usage="LMAXN1 integer", &
323 default_i_val=-1)
324 CALL section_add_keyword(section, keyword)
325 CALL keyword_release(keyword)
326
327 CALL keyword_create(keyword, __location__, name="LMAXN0", &
328 variants=(/"LMAXRHO0"/), &
329 description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
330 usage="LMAXN0 integer", &
331 default_i_val=2)
332 CALL section_add_keyword(section, keyword)
333 CALL keyword_release(keyword)
334
335 CALL keyword_create(keyword, __location__, name="LADDN0", &
336 description="GAPW : integer added to the max L of the basis set, used to determine the "// &
337 "maximum value of L for the compensation charge density.", &
338 usage="LADDN0 integer", &
339 default_i_val=99)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 ! Characters
344 CALL keyword_create(keyword, __location__, name="QUADRATURE", &
345 description="GAPW: algorithm to construct the atomic radial grids", &
346 usage="QUADRATURE GC_SIMPLE", &
347 enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
348 enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
349 enum_desc=s2a("Gauss-Chebyshev quadrature", &
350 "Transformed Gauss-Chebyshev quadrature", &
351 "Logarithmic transformed Gauss-Chebyshev quadrature"), &
352 default_i_val=do_gapw_log)
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 CALL keyword_create(keyword, __location__, name="PW_GRID", &
357 description="What kind of PW_GRID should be employed", &
358 usage="PW_GRID NS-FULLSPACE", &
359 enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
360 enum_desc=s2a("- not tested", " tested", " - not tested"), &
361 enum_i_vals=(/do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace/), &
362 default_i_val=do_pwgrid_ns_fullspace)
363 CALL section_add_keyword(section, keyword)
364 CALL keyword_release(keyword)
365
366 CALL keyword_create(keyword, __location__, name="PW_GRID_LAYOUT", &
367 description="Force a particular real-space layout for the plane waves grids. "// &
368 "Numbers &le; 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
369 "The default (/-1,-1/) causes CP2K to select a good value, "// &
370 "i.e. plane distributed for large grids, more general distribution for small grids.", &
371 usage="PW_GRID_LAYOUT 4 16", &
372 repeats=.false., n_var=2, &
373 default_i_vals=(/-1, -1/))
374 CALL section_add_keyword(section, keyword)
375 CALL keyword_release(keyword)
376
377 CALL keyword_create(keyword, __location__, name="PW_GRID_BLOCKED", &
378 description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
379 usage="PW_GRID_BLOCKED FREE", &
380 enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
381 enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
382 enum_i_vals=(/do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false/), &
383 default_i_val=do_pw_grid_blocked_free)
384 CALL section_add_keyword(section, keyword)
385 CALL keyword_release(keyword)
386
387 CALL keyword_create( &
388 keyword, __location__, name="EXTRAPOLATION", &
389 variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
390 description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
391 "Not all options are available for all simulation methods. "// &
392 "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
393 citations=(/kolafa2004, vandevondele2005a, kuhne2007/), &
394 usage="EXTRAPOLATION PS", &
395 enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
396 "LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC"), &
397 enum_desc=s2a( &
398 "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
399 "Use the previous density matrix", &
400 "Use the previous density in real space", &
401 "Linear extrapolation of the wavefunction (not available for K-points)", &
402 "Linear extrapolation of the density matrix", &
403 "Linear extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
404 "Use the previous wavefunction (not available for K-points)", &
405 "Higher order extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
406 "Frozen ...", &
407 "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy. "// &
408 "(not available for K-points)"), &
409 enum_i_vals=(/ &
410 wfi_use_guess_method_nr, &
411 wfi_use_prev_p_method_nr, &
412 wfi_use_prev_rho_r_method_nr, &
413 wfi_linear_wf_method_nr, &
414 wfi_linear_p_method_nr, &
415 wfi_linear_ps_method_nr, &
416 wfi_use_prev_wf_method_nr, &
417 wfi_ps_method_nr, &
418 wfi_frozen_method_nr, &
419 wfi_aspc_nr/), &
420 default_i_val=wfi_aspc_nr)
421 CALL section_add_keyword(section, keyword)
422 CALL keyword_release(keyword)
423
424 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
425 description="Order for the PS or ASPC extrapolation (typically 2-4). "// &
426 "Higher order might bring more accuracy, but comes, "// &
427 "for large systems, also at some cost. "// &
428 "In some cases, a high order extrapolation is not stable,"// &
429 " and the order needs to be reduced.", &
430 usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
431 CALL section_add_keyword(section, keyword)
432 CALL keyword_release(keyword)
433
434 CALL keyword_create(keyword, __location__, name="METHOD", &
435 description="Specifies the electronic structure method that should be employed", &
436 usage="METHOD GAPW", &
437 enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
438 "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
439 enum_desc=s2a("Gaussian and augmented plane waves method", &
440 "Gaussian and augmented plane waves method only for XC", &
441 "Gaussian and plane waves method", &
442 "Local resolution of identity method", &
443 "Resolution of identity method for HXC terms", &
444 "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
445 "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
446 "RM1 semiempirical", &
447 "PNNL semiempirical", &
448 "DFTB Density Functional based Tight-Binding", &
449 "GFN-xTB Extended Tight-Binding", &
450 "OFGPW Orbital-free GPW method"), &
451 enum_i_vals=(/do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
452 do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
453 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
454 do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw/), &
455 citations=(/lippert1997, lippert1999, krack2000, vandevondele2005a, &
456 vandevondele2006, dewar1977, dewar1985, rocha2006, stewart1989, thiel1992, &
457 repasky2002, stewart2007, vanvoorhis2015, schenter2008/), &
458 default_i_val=do_method_gpw)
459 CALL section_add_keyword(section, keyword)
460 CALL keyword_release(keyword)
461
462 CALL keyword_create(keyword, __location__, name="CORE_PPL", &
463 description="Specifies the method used to calculate the local pseudopotential contribution.", &
464 usage="CORE_PPL ANALYTIC", &
465 enum_c_vals=s2a("ANALYTIC", "GRID"), &
466 enum_desc=s2a("Analytic integration of integrals", &
467 "Numerical integration on real space grid. Lumped together with core charge"), &
468 enum_i_vals=(/do_ppl_analytic, do_ppl_grid/), &
469 default_i_val=do_ppl_analytic)
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL keyword_create(keyword, __location__, name="EMBED_RESTART_FILE_NAME", &
474 description="Root of the file name where to read the embedding "// &
475 "potential guess.", &
476 usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
477 type_of_var=lchar_t)
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 CALL keyword_create(keyword, __location__, name="EMBED_CUBE_FILE_NAME", &
482 description="Root of the file name where to read the embedding "// &
483 "potential (guess) as a cube.", &
484 usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
485 type_of_var=lchar_t)
486 CALL section_add_keyword(section, keyword)
487 CALL keyword_release(keyword)
488
489 CALL keyword_create(keyword, __location__, name="EMBED_SPIN_CUBE_FILE_NAME", &
490 description="Root of the file name where to read the spin part "// &
491 "of the embedding potential (guess) as a cube.", &
492 usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
493 type_of_var=lchar_t)
494 CALL section_add_keyword(section, keyword)
495 CALL keyword_release(keyword)
496
497 CALL create_distribution_section(subsection)
498 CALL section_add_subsection(section, subsection)
499 CALL section_release(subsection)
500
501 CALL create_dftb_control_section(subsection)
502 CALL section_add_subsection(section, subsection)
503 CALL section_release(subsection)
504
505 CALL create_xtb_control_section(subsection)
506 CALL section_add_subsection(section, subsection)
507 CALL section_release(subsection)
508
509 CALL create_se_control_section(subsection)
510 CALL section_add_subsection(section, subsection)
511 CALL section_release(subsection)
512
513 CALL create_mulliken_section(subsection)
514 CALL section_add_subsection(section, subsection)
515 CALL section_release(subsection)
516
517 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
518 CALL section_add_subsection(section, subsection)
519 CALL section_release(subsection)
520
521 CALL create_cdft_control_section(subsection)
522 CALL section_add_subsection(section, subsection)
523 CALL section_release(subsection)
524
525 CALL create_s2_restraint_section(subsection)
526 CALL section_add_subsection(section, subsection)
527 CALL section_release(subsection)
528
529 CALL create_lrigpw_section(subsection)
530 CALL section_add_subsection(section, subsection)
531 CALL section_release(subsection)
532
533 CALL create_optimize_lri_basis_section(subsection)
534 CALL section_add_subsection(section, subsection)
535 CALL section_release(subsection)
536
537 ! Embedding subsections: DFET and DMFET
538 CALL create_optimize_embed(subsection)
539 CALL section_add_subsection(section, subsection)
540 CALL section_release(subsection)
541
542 CALL create_optimize_dmfet(subsection)
543 CALL section_add_subsection(section, subsection)
544 CALL section_release(subsection)
545
546 END SUBROUTINE create_qs_section
547
548! **************************************************************************************************
549!> \brief ...
550!> \param section ...
551! **************************************************************************************************
552 SUBROUTINE create_mulliken_section(section)
553 TYPE(section_type), POINTER :: section
554
555 TYPE(keyword_type), POINTER :: keyword
556
557 NULLIFY (keyword)
558 cpassert(.NOT. ASSOCIATED(section))
559 CALL section_create(section, __location__, name="MULLIKEN_RESTRAINT", &
560 description="Use mulliken charges in a restraint (check code for details)", &
561 n_keywords=7, n_subsections=0, repeats=.false.)
562
563 CALL keyword_create(keyword, __location__, name="STRENGTH", &
564 description="force constant of the restraint", &
565 usage="STRENGTH {real} ", default_r_val=0.1_dp)
566 CALL section_add_keyword(section, keyword)
567 CALL keyword_release(keyword)
568
569 CALL keyword_create(keyword, __location__, name="TARGET", &
570 description="target value of the restraint", &
571 usage="TARGET {real} ", default_r_val=1._dp)
572 CALL section_add_keyword(section, keyword)
573 CALL keyword_release(keyword)
574
575 CALL keyword_create(keyword, __location__, name="ATOMS", &
576 description="Specifies the list of atoms that is summed in the restraint", &
577 usage="ATOMS {integer} {integer} .. {integer}", &
578 n_var=-1, type_of_var=integer_t)
579 CALL section_add_keyword(section, keyword)
580 CALL keyword_release(keyword)
581
582 END SUBROUTINE create_mulliken_section
583
584! **************************************************************************************************
585!> \brief ...
586!> \param section ...
587!> \param section_name ...
588! **************************************************************************************************
589 SUBROUTINE create_ddapc_restraint_section(section, section_name)
590 TYPE(section_type), POINTER :: section
591 CHARACTER(len=*), INTENT(in) :: section_name
592
593 TYPE(keyword_type), POINTER :: keyword
594 TYPE(section_type), POINTER :: print_key
595
596 NULLIFY (keyword, print_key)
597 cpassert(.NOT. ASSOCIATED(section))
598 CALL section_create(section, __location__, name=trim(adjustl(section_name)), &
599 description="Use DDAPC charges in a restraint (check code for details)", &
600 n_keywords=7, n_subsections=0, repeats=.true.)
601
602 CALL keyword_create(keyword, __location__, name="TYPE_OF_DENSITY", &
603 description="Specifies the type of density used for the fitting", &
604 usage="TYPE_OF_DENSITY (FULL|SPIN)", &
605 enum_c_vals=s2a("FULL", "SPIN"), &
606 enum_i_vals=(/do_full_density, do_spin_density/), &
607 enum_desc=s2a("Full density", "Spin density"), &
608 default_i_val=do_full_density)
609 CALL section_add_keyword(section, keyword)
610 CALL keyword_release(keyword)
611
612 CALL keyword_create(keyword, __location__, name="STRENGTH", &
613 description="force constant of the restraint", &
614 usage="STRENGTH {real} ", default_r_val=0.1_dp)
615 CALL section_add_keyword(section, keyword)
616 CALL keyword_release(keyword)
617
618 CALL keyword_create(keyword, __location__, name="TARGET", &
619 description="target value of the restraint", &
620 usage="TARGET {real} ", default_r_val=1._dp)
621 CALL section_add_keyword(section, keyword)
622 CALL keyword_release(keyword)
623
624 CALL keyword_create(keyword, __location__, name="ATOMS", &
625 description="Specifies the list of atoms that is summed in the restraint", &
626 usage="ATOMS {integer} {integer} .. {integer}", &
627 n_var=-1, type_of_var=integer_t)
628 CALL section_add_keyword(section, keyword)
629 CALL keyword_release(keyword)
630
631 CALL keyword_create(keyword, __location__, name="COEFF", &
632 description="Defines the the coefficient of the atom in the atom list (default is one) ", &
633 usage="COEFF 1.0 -1.0", &
634 type_of_var=real_t, n_var=-1)
635 CALL section_add_keyword(section, keyword)
636 CALL keyword_release(keyword)
637
638 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
639 description="Specifies the functional form of the term added", &
640 usage="FUNCTIONAL_FORM RESTRAINT", &
641 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
642 enum_i_vals=(/do_ddapc_restraint, do_ddapc_constraint/), &
643 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
644 default_i_val=do_ddapc_restraint)
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
649 description="Controls the printing basic info about the method", &
650 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
651 CALL section_add_subsection(section, print_key)
652 CALL section_release(print_key)
653
654 END SUBROUTINE create_ddapc_restraint_section
655
656! **************************************************************************************************
657!> \brief ...
658!> \param section ...
659! **************************************************************************************************
660 SUBROUTINE create_s2_restraint_section(section)
661 TYPE(section_type), POINTER :: section
662
663 TYPE(keyword_type), POINTER :: keyword
664
665 NULLIFY (keyword)
666 cpassert(.NOT. ASSOCIATED(section))
667
668 CALL section_create(section, __location__, name="S2_RESTRAINT", &
669 description="Use S2 in a re/constraint (OT only)", &
670 n_keywords=7, n_subsections=0, repeats=.false.)
671
672 CALL keyword_create(keyword, __location__, name="STRENGTH", &
673 description="force constant of the restraint", &
674 usage="STRENGTH {real} ", default_r_val=0.1_dp)
675 CALL section_add_keyword(section, keyword)
676 CALL keyword_release(keyword)
677
678 CALL keyword_create(keyword, __location__, name="TARGET", &
679 description="target value of the restraint", &
680 usage="TARGET {real} ", default_r_val=1._dp)
681 CALL section_add_keyword(section, keyword)
682 CALL keyword_release(keyword)
683
684 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_FORM", &
685 description="Specifies the functional form of the term added", &
686 usage="FUNCTIONAL_FORM RESTRAINT", &
687 enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
688 enum_i_vals=(/do_s2_restraint, do_s2_constraint/), &
689 enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
690 default_i_val=do_s2_restraint)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 END SUBROUTINE create_s2_restraint_section
695
696! **************************************************************************************************
697!> \brief input section for optional parameters for LRIGPW
698!> LRI: local resolution of identity
699!> \param section the section to create
700!> \author Dorothea Golze [02.2015]
701! **************************************************************************************************
702 SUBROUTINE create_lrigpw_section(section)
703 TYPE(section_type), POINTER :: section
704
705 TYPE(keyword_type), POINTER :: keyword
706
707 cpassert(.NOT. ASSOCIATED(section))
708 CALL section_create(section, __location__, name="LRIGPW", &
709 description="This section specifies optional parameters for LRIGPW.", &
710 n_keywords=3, n_subsections=0, repeats=.false., citations=(/golze2017b/))
711
712 NULLIFY (keyword)
713
714 CALL keyword_create(keyword, __location__, name="LRI_OVERLAP_MATRIX", &
715 description="Specifies whether to calculate the inverse or the "// &
716 "pseudoinverse of the overlap matrix of the auxiliary "// &
717 "basis set. Calculating the pseudoinverse is necessary "// &
718 "for very large auxiliary basis sets, but more expensive. "// &
719 "Using the pseudoinverse, consistent forces are not "// &
720 "guaranteed yet.", &
721 usage="LRI_OVERLAP_MATRIX INVERSE", &
722 enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
723 "AUTOSELECT"), &
724 enum_desc=s2a("Calculate inverse of the overlap matrix.", &
725 "Calculate the pseuodinverse of the overlap matrix "// &
726 "using singular value decomposition.", &
727 "Calculate the pseudoinverse of the overlap matrix "// &
728 "by prior diagonalization.", &
729 "Choose automatically for each pair whether to "// &
730 "calculate the inverse or pseudoinverse based on the "// &
731 "condition number of the overlap matrix for each pair. "// &
732 "Calculating the pseudoinverse is much more expensive."), &
733 enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
734 do_lri_pseudoinv_diag, do_lri_inv_auto/), &
735 default_i_val=do_lri_inv)
736 CALL section_add_keyword(section, keyword)
737 CALL keyword_release(keyword)
738
739 CALL keyword_create(keyword, __location__, name="MAX_CONDITION_NUM", &
740 description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
741 "keyword specifies that the pseudoinverse is calculated "// &
742 "only if the LOG of the condition number of the lri "// &
743 "overlap matrix is larger than the given value.", &
744 usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
745 CALL section_add_keyword(section, keyword)
746 CALL keyword_release(keyword)
747
748 CALL keyword_create(keyword, __location__, name="EPS_O3_INT", &
749 description="Threshold for ABA and ABB integrals in LRI. "// &
750 "This is used for screening in the KS and "// &
751 "force calculations (tensor contractions).", &
752 usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
753 CALL section_add_keyword(section, keyword)
754 CALL keyword_release(keyword)
755
756 CALL keyword_create(keyword, __location__, name="DEBUG_LRI_INTEGRALS", &
757 description="Debug the integrals needed for LRIGPW.", &
758 usage="DEBUG_LRI_INTEGRALS TRUE", &
759 default_l_val=.false., lone_keyword_l_val=.true.)
760 CALL section_add_keyword(section, keyword)
761 CALL keyword_release(keyword)
762
763 CALL keyword_create(keyword, __location__, name="EXACT_1C_TERMS", &
764 description="Don't use LRI for one center densities.", &
765 usage="EXACT_1C_TERMS TRUE", &
766 default_l_val=.false., lone_keyword_l_val=.true.)
767 CALL section_add_keyword(section, keyword)
768 CALL keyword_release(keyword)
769
770 CALL keyword_create(keyword, __location__, name="PPL_RI", &
771 description="Use LRI/RI for local pseudopotential.", &
772 usage="PPL_RI TRUE", &
773 default_l_val=.false., lone_keyword_l_val=.true.)
774 CALL section_add_keyword(section, keyword)
775 CALL keyword_release(keyword)
776
777 CALL keyword_create(keyword, __location__, name="RI_STATISTIC", &
778 description="Print statistical information on the RI calculation.", &
779 usage="RI_STATISTIC TRUE", &
780 default_l_val=.false., lone_keyword_l_val=.true.)
781 CALL section_add_keyword(section, keyword)
782 CALL keyword_release(keyword)
783
784 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_APPROXIMATION", &
785 description="Calculate distant pairs using an independent atom approximation.", &
786 usage="DISTANT_PAIR_APPROXIMATION TRUE", &
787 default_l_val=.false., lone_keyword_l_val=.true.)
788 CALL section_add_keyword(section, keyword)
789 CALL keyword_release(keyword)
790
791 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_METHOD", &
792 description="Method used to separate pair density for distant pairs. "// &
793 "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
794 "LW (shell function weights)", &
795 usage="DISTANT_PAIR_METHOD {method}", &
796 default_c_val="LW")
797 CALL section_add_keyword(section, keyword)
798 CALL keyword_release(keyword)
799
800 CALL keyword_create(keyword, __location__, name="DISTANT_PAIR_RADII", &
801 description="Inner and outer radii used in distant "// &
802 "pair separation. Smooth interpolation between inner and outer "// &
803 "radius is used.", &
804 usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
805 n_var=2, default_r_vals=(/8._dp, 12._dp/), unit_str='bohr', &
806 type_of_var=real_t)
807 CALL section_add_keyword(section, keyword)
808 CALL keyword_release(keyword)
809
810 CALL keyword_create(keyword, __location__, name="SHG_LRI_INTEGRALS", &
811 description="Uses the SHG (solid harmonic Gaussian) integral "// &
812 "scheme instead of Obara-Saika", &
813 usage="SHG_LRI_INTEGRALS TRUE", &
814 default_l_val=.true., lone_keyword_l_val=.true., &
815 citations=(/golze2017a/))
816 CALL section_add_keyword(section, keyword)
817 CALL keyword_release(keyword)
818
819 CALL keyword_create(keyword, __location__, name="RI_SINV", &
820 description="Approximation to be used for the inverse of the "// &
821 "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
822 "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
823 "NONE: no approximation used with CG solver.", &
824 usage="RI_SINV NONE", default_c_val="INVF")
825 CALL section_add_keyword(section, keyword)
826 CALL keyword_release(keyword)
827
828 END SUBROUTINE create_lrigpw_section
829
830END 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:251
input_constants::do_gapw_gct
integer, parameter, public do_gapw_gct
Definition input_constants.F:226
input_constants::do_gapw_gcs
integer, parameter, public do_gapw_gcs
Definition input_constants.F:226
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:760
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:760
input_constants::wfi_frozen_method_nr
integer, parameter, public wfi_frozen_method_nr
Definition input_constants.F:240
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:230
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:720
input_constants::wfi_use_prev_rho_r_method_nr
integer, parameter, public wfi_use_prev_rho_r_method_nr
Definition input_constants.F:240
input_constants::do_lri_inv_auto
integer, parameter, public do_lri_inv_auto
Definition input_constants.F:1124
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:230
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:275
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:230
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:230
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:236
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:230
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::do_lri_pseudoinv_svd
integer, parameter, public do_lri_pseudoinv_svd
Definition input_constants.F:1124
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition input_constants.F:226
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:240
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:153
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:236
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:275
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::do_lri_inv
integer, parameter, public do_lri_inv
Definition input_constants.F:1124
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:720
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:236
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
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:251
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:240
input_constants::do_lri_pseudoinv_diag
integer, parameter, public do_lri_pseudoinv_diag
Definition input_constants.F:1124
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
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:703
input_cp2k_qs::create_ddapc_restraint_section
subroutine, public create_ddapc_restraint_section(section, section_name)
...
Definition input_cp2k_qs.F:590
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:1348
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:55
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:126
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:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, 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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102