Line data Source code
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 : ! **************************************************************************************************
15 : MODULE input_cp2k_qs
16 : USE bibliography, ONLY: &
17 : Andermatt2016, Brelaz1979, Dewar1977, Dewar1985, Golze2017a, Golze2017b, Iannuzzi2006, &
18 : Kolafa2004, Krack2000, Kuhne2007, Lippert1997, Lippert1999, Repasky2002, Rocha2006, &
19 : Schenter2008, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, VandeVondele2005a, &
20 : VandeVondele2006
21 : USE cp_output_handling, ONLY: add_last_numeric,&
22 : cp_print_key_section_create,&
23 : low_print_level
24 : USE input_constants, ONLY: &
25 : do_ddapc_constraint, do_ddapc_restraint, do_full_density, do_gapw_gcs, do_gapw_gct, &
26 : do_gapw_log, do_lri_inv, do_lri_inv_auto, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
27 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
28 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
29 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
30 : do_method_rm1, do_method_xtb, do_ppl_analytic, do_ppl_grid, do_pwgrid_ns_fullspace, &
31 : do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, &
32 : do_spin_density, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, &
33 : gapw_1c_very_large, gaussian, numerical, slater, wfi_aspc_nr, wfi_frozen_method_nr, &
34 : wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &
35 : wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, &
36 : wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr
37 : USE input_cp2k_distribution, ONLY: create_distribution_section
38 : USE input_cp2k_opt, ONLY: create_optimize_dmfet,&
39 : create_optimize_embed,&
40 : create_optimize_lri_basis_section
41 : USE input_cp2k_scf, ONLY: create_cdft_control_section
42 : USE input_cp2k_se, ONLY: create_se_control_section
43 : USE input_cp2k_tb, ONLY: create_dftb_control_section,&
44 : create_xtb_control_section
45 : USE input_keyword_types, ONLY: keyword_create,&
46 : keyword_release,&
47 : keyword_type
48 : USE input_section_types, ONLY: section_add_keyword,&
49 : section_add_subsection,&
50 : section_create,&
51 : section_release,&
52 : section_type
53 : USE input_val_types, ONLY: integer_t,&
54 : lchar_t,&
55 : real_t
56 : USE kinds, ONLY: dp
57 : USE pw_grids, ONLY: do_pw_grid_blocked_false,&
58 : do_pw_grid_blocked_free,&
59 : do_pw_grid_blocked_true
60 : USE string_utilities, ONLY: s2a
61 : #include "./base/base_uses.f90"
62 :
63 : IMPLICIT NONE
64 : PRIVATE
65 :
66 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_qs'
67 :
68 : PUBLIC :: create_qs_section, create_lrigpw_section, create_ddapc_restraint_section
69 :
70 : CONTAINS
71 :
72 : ! **************************************************************************************************
73 : !> \brief creates the input section for the qs part
74 : !> \param section the section to create
75 : !> \author teo
76 : ! **************************************************************************************************
77 10278 : 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 10278 : CPASSERT(.NOT. ASSOCIATED(section))
84 : CALL section_create(section, __LOCATION__, name="qs", &
85 : description="parameters needed to set up the Quickstep framework", &
86 10278 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
87 :
88 10278 : 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 10278 : usage="EPS_DEFAULT real", default_r_val=1.0E-10_dp)
94 10278 : CALL section_add_keyword(section, keyword)
95 10278 : 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 10278 : usage="EPS_CORE_CHARGE real", type_of_var=real_t)
100 10278 : CALL section_add_keyword(section, keyword)
101 10278 : 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 20556 : usage="EPS_GVG_RSPACE real", type_of_var=real_t)
108 10278 : CALL section_add_keyword(section, keyword)
109 10278 : 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 10278 : usage="EPS_PGF_ORB real", type_of_var=real_t)
114 10278 : CALL section_add_keyword(section, keyword)
115 10278 : 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 10278 : type_of_var=real_t)
122 10278 : CALL section_add_keyword(section, keyword)
123 10278 : 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 10278 : usage="EPS_PPL real", type_of_var=real_t, default_r_val=1.0E-2_dp)
128 10278 : CALL section_add_keyword(section, keyword)
129 10278 : 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 10278 : usage="EPS_PPNL real", type_of_var=real_t)
135 10278 : CALL section_add_keyword(section, keyword)
136 10278 : 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 10278 : usage="EPS_CPC real", type_of_var=real_t)
141 10278 : CALL section_add_keyword(section, keyword)
142 10278 : 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 10278 : usage="EPS_RHO real", type_of_var=real_t)
147 10278 : CALL section_add_keyword(section, keyword)
148 10278 : 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 10278 : usage="EPS_RHO_RSPACE real", type_of_var=real_t)
154 10278 : CALL section_add_keyword(section, keyword)
155 10278 : 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 10278 : usage="EPS_RHO_GSPACE real", type_of_var=real_t)
161 10278 : CALL section_add_keyword(section, keyword)
162 10278 : 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 10278 : usage="EPS_FILTER_MATRIX 1.0E-6", type_of_var=real_t, default_r_val=0.0E0_dp)
167 10278 : CALL section_add_keyword(section, keyword)
168 10278 : 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 20556 : usage="EPSFIT real", default_r_val=1.0E-4_dp)
176 10278 : CALL section_add_keyword(section, keyword)
177 10278 : 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 20556 : usage="EPSISO real", default_r_val=1.0E-12_dp)
183 10278 : CALL section_add_keyword(section, keyword)
184 10278 : 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 20556 : usage="EPS_SVD real", default_r_val=1.0E-8_dp)
191 10278 : CALL section_add_keyword(section, keyword)
192 10278 : 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 10278 : usage="EPSRHO0 real", default_r_val=1.0E-6_dp)
199 10278 : CALL section_add_keyword(section, keyword)
200 10278 : 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 10278 : usage="ALPHA0_HARD real", default_r_val=0.0_dp)
206 10278 : CALL section_add_keyword(section, keyword)
207 10278 : 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 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
218 10278 : CALL section_add_keyword(section, keyword)
219 10278 : 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 10278 : usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
225 10278 : CALL section_add_keyword(section, keyword)
226 10278 : 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 10278 : default_i_val=gapw_1c_orb)
241 10278 : CALL section_add_keyword(section, keyword)
242 10278 : 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 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
257 10278 : CALL section_add_keyword(section, keyword)
258 10278 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create( &
261 : keyword, __LOCATION__, name="ALPHA_WEIGHTS", &
262 : description="Gaussian exponent reference (rc=1.2 Bohr) for accurate integration in GAPW.", &
263 10278 : usage="ALPHA_WEIGHTS 10.0", default_r_val=6.0_dp)
264 10278 : CALL section_add_keyword(section, keyword)
265 10278 : CALL keyword_release(keyword)
266 :
267 : CALL keyword_create(keyword, __LOCATION__, name="MIN_PAIR_LIST_RADIUS", &
268 : description="Set the minimum value [Bohr] for the overlap pair list radius."// &
269 : " Default is 0.0 Bohr, negative values are changed to the cell size."// &
270 : " This allows to control the sparsity of the KS matrix for HFX calculations.", &
271 10278 : usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
272 10278 : CALL section_add_keyword(section, keyword)
273 10278 : CALL keyword_release(keyword)
274 :
275 : ! Logicals
276 : CALL keyword_create(keyword, __LOCATION__, name="LS_SCF", &
277 : description="Perform a linear scaling SCF", &
278 : usage="LS_SCF", lone_keyword_l_val=.TRUE., &
279 10278 : default_l_val=.FALSE.)
280 10278 : CALL section_add_keyword(section, keyword)
281 10278 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="ALMO_SCF", &
284 : description="Perform ALMO SCF", &
285 : usage="ALMO_SCF", lone_keyword_l_val=.TRUE., &
286 10278 : default_l_val=.FALSE.)
287 10278 : CALL section_add_keyword(section, keyword)
288 10278 : CALL keyword_release(keyword)
289 :
290 : CALL keyword_create(keyword, __LOCATION__, name="TRANSPORT", &
291 : description="Perform transport calculations (coupling CP2K and OMEN)", &
292 : usage="TRANSPORT", lone_keyword_l_val=.TRUE., &
293 10278 : default_l_val=.FALSE.)
294 10278 : CALL section_add_keyword(section, keyword)
295 10278 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, name="KG_METHOD", &
298 : description="Use a Kim-Gordon-like scheme.", &
299 : usage="KG_METHOD", lone_keyword_l_val=.TRUE., &
300 41112 : default_l_val=.FALSE., citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
301 10278 : CALL section_add_keyword(section, keyword)
302 10278 : CALL keyword_release(keyword)
303 :
304 : CALL keyword_create(keyword, __LOCATION__, name="REF_EMBED_SUBSYS", &
305 : description="A total, reference, system in DFT embedding. ", &
306 : usage="REF_EMBED_SUBSYS FALSE", &
307 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
308 10278 : CALL section_add_keyword(section, keyword)
309 10278 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="CLUSTER_EMBED_SUBSYS", &
312 : description="A cluster treated with DFT in DFT embedding. ", &
313 : usage="CLUSTER_EMBED_SUBSYS FALSE", &
314 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
315 10278 : CALL section_add_keyword(section, keyword)
316 10278 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="HIGH_LEVEL_EMBED_SUBSYS", &
319 : description="A cluster treated with a high-level method in DFT embedding. ", &
320 : usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
321 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
322 10278 : CALL section_add_keyword(section, keyword)
323 10278 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="DFET_EMBEDDED", &
326 : description="Calculation with DFT-embedding potential. ", &
327 : usage="DFET_EMBEDDED FALSE", &
328 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
329 10278 : CALL section_add_keyword(section, keyword)
330 10278 : CALL keyword_release(keyword)
331 :
332 : CALL keyword_create(keyword, __LOCATION__, name="DMFET_EMBEDDED", &
333 : description="Calculation with DM embedding potential. ", &
334 : usage="DMFET_EMBEDDED FALSE", &
335 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
336 10278 : CALL section_add_keyword(section, keyword)
337 10278 : CALL keyword_release(keyword)
338 :
339 : ! Integers
340 : CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
341 : description="Order of Gaussian type expansion of Slater orbital basis sets.", &
342 10278 : usage="STO_NG", default_i_val=6)
343 10278 : CALL section_add_keyword(section, keyword)
344 10278 : CALL keyword_release(keyword)
345 :
346 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN1", &
347 : variants=["LMAXRHO1"], &
348 : description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
349 : usage="LMAXN1 integer", &
350 20556 : default_i_val=-1)
351 10278 : CALL section_add_keyword(section, keyword)
352 10278 : CALL keyword_release(keyword)
353 :
354 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN0", &
355 : variants=["LMAXRHO0"], &
356 : description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
357 : usage="LMAXN0 integer", &
358 20556 : default_i_val=2)
359 10278 : CALL section_add_keyword(section, keyword)
360 10278 : CALL keyword_release(keyword)
361 :
362 : CALL keyword_create(keyword, __LOCATION__, name="LADDN0", &
363 : description="GAPW : integer added to the max L of the basis set, used to determine the "// &
364 : "maximum value of L for the compensation charge density.", &
365 : usage="LADDN0 integer", &
366 10278 : default_i_val=99)
367 10278 : CALL section_add_keyword(section, keyword)
368 10278 : CALL keyword_release(keyword)
369 :
370 : ! Characters
371 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", &
372 : description="GAPW: algorithm to construct the atomic radial grids", &
373 : usage="QUADRATURE GC_SIMPLE", &
374 : enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
375 : enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], &
376 : enum_desc=s2a("Gauss-Chebyshev quadrature", &
377 : "Transformed Gauss-Chebyshev quadrature", &
378 : "Logarithmic transformed Gauss-Chebyshev quadrature"), &
379 10278 : default_i_val=do_gapw_log)
380 10278 : CALL section_add_keyword(section, keyword)
381 10278 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID", &
384 : description="What kind of PW_GRID should be employed", &
385 : usage="PW_GRID NS-FULLSPACE", &
386 : enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
387 : enum_desc=s2a("- not tested", " tested", " - not tested"), &
388 : enum_i_vals=[do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace], &
389 10278 : default_i_val=do_pwgrid_ns_fullspace)
390 10278 : CALL section_add_keyword(section, keyword)
391 10278 : CALL keyword_release(keyword)
392 :
393 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT", &
394 : description="Force a particular real-space layout for the plane waves grids. "// &
395 : "Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
396 : "The default (/-1,-1/) causes CP2K to select a good value, "// &
397 : "i.e. plane distributed for large grids, more general distribution for small grids.", &
398 : usage="PW_GRID_LAYOUT 4 16", &
399 : repeats=.FALSE., n_var=2, &
400 10278 : default_i_vals=[-1, -1])
401 10278 : CALL section_add_keyword(section, keyword)
402 10278 : CALL keyword_release(keyword)
403 :
404 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_BLOCKED", &
405 : description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
406 : usage="PW_GRID_BLOCKED FREE", &
407 : enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
408 : enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
409 : enum_i_vals=[do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false], &
410 10278 : default_i_val=do_pw_grid_blocked_free)
411 10278 : CALL section_add_keyword(section, keyword)
412 10278 : CALL keyword_release(keyword)
413 :
414 : CALL keyword_create( &
415 : keyword, __LOCATION__, name="EXTRAPOLATION", &
416 : variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
417 : description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
418 : "Not all options are available for all simulation methods. "// &
419 : "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
420 : citations=[Kolafa2004, VandeVondele2005a, Kuhne2007], &
421 : usage="EXTRAPOLATION PS", &
422 : enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
423 : "LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC", &
424 : "GEXT_PROJ", "GEXT_PROJ_QTR"), &
425 : enum_desc=s2a( &
426 : "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
427 : "Use the previous density matrix", &
428 : "Legacy alias for USE_PREV_P, using the previous density matrix; deprecated", &
429 : "Linear extrapolation of the wavefunction (not available for k-points)", &
430 : "Linear extrapolation of the density matrix", &
431 : "Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
432 : "Use the previous wavefunction", &
433 : "Higher order extrapolation of the density matrix times the overlap matrix", &
434 : "Frozen ... (not available for k-points)", &
435 : "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy.", &
436 : "GExt extrapolation for the density matrix times the overlap matrix.", &
437 : "Quasi time reversible GExt extrapolation for the density matrix times the overlap matrix."), &
438 : enum_i_vals=[ &
439 : wfi_use_guess_method_nr, &
440 : wfi_use_prev_p_method_nr, &
441 : wfi_use_prev_rho_r_method_nr, &
442 : wfi_linear_wf_method_nr, &
443 : wfi_linear_p_method_nr, &
444 : wfi_linear_ps_method_nr, &
445 : wfi_use_prev_wf_method_nr, &
446 : wfi_ps_method_nr, &
447 : wfi_frozen_method_nr, &
448 : wfi_aspc_nr, &
449 : wfi_gext_proj_nr, &
450 : wfi_gext_proj_qtr_nr], &
451 41112 : default_i_val=wfi_aspc_nr)
452 10278 : CALL section_add_keyword(section, keyword)
453 10278 : CALL keyword_release(keyword)
454 :
455 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
456 : description="Order for the PS, ASPC extrapolation (typically 2-4) or "// &
457 : "order for the GEXT_PROJ, GEXT_PROJ_QTR extrapolation (typically 4-10). "// &
458 : "Higher order might bring more accuracy, but comes, "// &
459 : "for large systems, also at some cost. "// &
460 : "In some cases, a high order extrapolation is not stable,"// &
461 : " and the order needs to be reduced.", &
462 10278 : usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
463 10278 : CALL section_add_keyword(section, keyword)
464 10278 : CALL keyword_release(keyword)
465 :
466 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
467 : description="Specifies the electronic structure method that should be employed", &
468 : usage="METHOD GAPW", &
469 : enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
470 : "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
471 : enum_desc=s2a("Gaussian and augmented plane waves method", &
472 : "Gaussian and augmented plane waves method only for XC", &
473 : "Gaussian and plane waves method", &
474 : "Local resolution of identity method", &
475 : "Resolution of identity method for HXC terms", &
476 : "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
477 : "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
478 : "RM1 semiempirical", &
479 : "PNNL semiempirical", &
480 : "DFTB Density Functional based Tight-Binding", &
481 : "GFN-xTB Extended Tight-Binding", &
482 : "OFGPW Orbital-free GPW method"), &
483 : enum_i_vals=[do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
484 : do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
485 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
486 : do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw], &
487 : citations=[Lippert1997, Lippert1999, Krack2000, VandeVondele2005a, &
488 : VandeVondele2006, Dewar1977, Dewar1985, Rocha2006, Stewart1989, Thiel1992, &
489 : Repasky2002, Stewart2007, VanVoorhis2015, Schenter2008], &
490 154170 : default_i_val=do_method_gpw)
491 10278 : CALL section_add_keyword(section, keyword)
492 10278 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="CORE_PPL", &
495 : description="Specifies the method used to calculate the local pseudopotential contribution.", &
496 : usage="CORE_PPL ANALYTIC", &
497 : enum_c_vals=s2a("ANALYTIC", "GRID"), &
498 : enum_desc=s2a("Analytic integration of integrals", &
499 : "Numerical integration on real space grid. Lumped together with core charge"), &
500 : enum_i_vals=[do_ppl_analytic, do_ppl_grid], &
501 10278 : default_i_val=do_ppl_analytic)
502 10278 : CALL section_add_keyword(section, keyword)
503 10278 : CALL keyword_release(keyword)
504 :
505 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_RESTART_FILE_NAME", &
506 : description="Root of the file name where to read the embedding "// &
507 : "potential guess.", &
508 : usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
509 10278 : type_of_var=lchar_t)
510 10278 : CALL section_add_keyword(section, keyword)
511 10278 : CALL keyword_release(keyword)
512 :
513 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_CUBE_FILE_NAME", &
514 : description="Root of the file name where to read the embedding "// &
515 : "potential (guess) as a cube. Whitespace-separated cube values are accepted. If "// &
516 : "adjacent values are written without whitespace, each value must occupy a "// &
517 : "13-character E13.5 field, as in CP2K-generated cube files.", &
518 : usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
519 10278 : type_of_var=lchar_t)
520 10278 : CALL section_add_keyword(section, keyword)
521 10278 : CALL keyword_release(keyword)
522 :
523 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_SPIN_CUBE_FILE_NAME", &
524 : description="Root of the file name where to read the spin part "// &
525 : "of the embedding potential (guess) as a cube. Whitespace-separated cube values are "// &
526 : "accepted. If adjacent values are written without whitespace, each value must occupy "// &
527 : "a 13-character E13.5 field, as in CP2K-generated cube files.", &
528 : usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
529 10278 : type_of_var=lchar_t)
530 10278 : CALL section_add_keyword(section, keyword)
531 10278 : CALL keyword_release(keyword)
532 :
533 10278 : CALL create_distribution_section(subsection)
534 10278 : CALL section_add_subsection(section, subsection)
535 10278 : CALL section_release(subsection)
536 :
537 10278 : CALL create_dftb_control_section(subsection)
538 10278 : CALL section_add_subsection(section, subsection)
539 10278 : CALL section_release(subsection)
540 :
541 10278 : CALL create_xtb_control_section(subsection)
542 10278 : CALL section_add_subsection(section, subsection)
543 10278 : CALL section_release(subsection)
544 :
545 10278 : CALL create_se_control_section(subsection)
546 10278 : CALL section_add_subsection(section, subsection)
547 10278 : CALL section_release(subsection)
548 :
549 10278 : CALL create_mulliken_section(subsection)
550 10278 : CALL section_add_subsection(section, subsection)
551 10278 : CALL section_release(subsection)
552 :
553 10278 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
554 10278 : CALL section_add_subsection(section, subsection)
555 10278 : CALL section_release(subsection)
556 :
557 10278 : CALL create_cdft_control_section(subsection)
558 10278 : CALL section_add_subsection(section, subsection)
559 10278 : CALL section_release(subsection)
560 :
561 10278 : CALL create_s2_restraint_section(subsection)
562 10278 : CALL section_add_subsection(section, subsection)
563 10278 : CALL section_release(subsection)
564 :
565 10278 : CALL create_lrigpw_section(subsection)
566 10278 : CALL section_add_subsection(section, subsection)
567 10278 : CALL section_release(subsection)
568 :
569 10278 : CALL create_optimize_lri_basis_section(subsection)
570 10278 : CALL section_add_subsection(section, subsection)
571 10278 : CALL section_release(subsection)
572 :
573 : ! Embedding subsections: DFET and DMFET
574 10278 : CALL create_optimize_embed(subsection)
575 10278 : CALL section_add_subsection(section, subsection)
576 10278 : CALL section_release(subsection)
577 :
578 10278 : CALL create_optimize_dmfet(subsection)
579 10278 : CALL section_add_subsection(section, subsection)
580 10278 : CALL section_release(subsection)
581 :
582 10278 : END SUBROUTINE create_qs_section
583 :
584 : ! **************************************************************************************************
585 : !> \brief ...
586 : !> \param section ...
587 : ! **************************************************************************************************
588 10278 : SUBROUTINE create_mulliken_section(section)
589 : TYPE(section_type), POINTER :: section
590 :
591 : TYPE(keyword_type), POINTER :: keyword
592 :
593 10278 : NULLIFY (keyword)
594 10278 : CPASSERT(.NOT. ASSOCIATED(section))
595 : CALL section_create(section, __LOCATION__, name="MULLIKEN_RESTRAINT", &
596 : description="Use mulliken charges in a restraint (check code for details)", &
597 10278 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
598 :
599 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
600 : description="force constant of the restraint", &
601 10278 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
602 10278 : CALL section_add_keyword(section, keyword)
603 10278 : CALL keyword_release(keyword)
604 :
605 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
606 : description="target value of the restraint", &
607 10278 : usage="TARGET {real} ", default_r_val=1._dp)
608 10278 : CALL section_add_keyword(section, keyword)
609 10278 : CALL keyword_release(keyword)
610 :
611 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
612 : description="Specifies the list of atoms that is summed in the restraint", &
613 : usage="ATOMS {integer} {integer} .. {integer}", &
614 10278 : n_var=-1, type_of_var=integer_t)
615 10278 : CALL section_add_keyword(section, keyword)
616 10278 : CALL keyword_release(keyword)
617 :
618 10278 : END SUBROUTINE create_mulliken_section
619 :
620 : ! **************************************************************************************************
621 : !> \brief ...
622 : !> \param section ...
623 : !> \param section_name ...
624 : ! **************************************************************************************************
625 30802 : SUBROUTINE create_ddapc_restraint_section(section, section_name)
626 : TYPE(section_type), POINTER :: section
627 : CHARACTER(len=*), INTENT(in) :: section_name
628 :
629 : TYPE(keyword_type), POINTER :: keyword
630 : TYPE(section_type), POINTER :: print_key
631 :
632 30802 : NULLIFY (keyword, print_key)
633 0 : CPASSERT(.NOT. ASSOCIATED(section))
634 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
635 : description="Use DDAPC charges in a restraint (check code for details)", &
636 30802 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
637 :
638 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
639 : description="Specifies the type of density used for the fitting", &
640 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
641 : enum_c_vals=s2a("FULL", "SPIN"), &
642 : enum_i_vals=[do_full_density, do_spin_density], &
643 : enum_desc=s2a("Full density", "Spin density"), &
644 30802 : default_i_val=do_full_density)
645 30802 : CALL section_add_keyword(section, keyword)
646 30802 : CALL keyword_release(keyword)
647 :
648 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
649 : description="force constant of the restraint", &
650 30802 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
651 30802 : CALL section_add_keyword(section, keyword)
652 30802 : CALL keyword_release(keyword)
653 :
654 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
655 : description="target value of the restraint", &
656 30802 : usage="TARGET {real} ", default_r_val=1._dp)
657 30802 : CALL section_add_keyword(section, keyword)
658 30802 : CALL keyword_release(keyword)
659 :
660 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
661 : description="Specifies the list of atoms that is summed in the restraint", &
662 : usage="ATOMS {integer} {integer} .. {integer}", &
663 30802 : n_var=-1, type_of_var=integer_t)
664 30802 : CALL section_add_keyword(section, keyword)
665 30802 : CALL keyword_release(keyword)
666 :
667 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
668 : description="Defines the the coefficient of the atom in the atom list (default is one) ", &
669 : usage="COEFF 1.0 -1.0", &
670 30802 : type_of_var=real_t, n_var=-1)
671 30802 : CALL section_add_keyword(section, keyword)
672 30802 : CALL keyword_release(keyword)
673 :
674 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
675 : description="Specifies the functional form of the term added", &
676 : usage="FUNCTIONAL_FORM RESTRAINT", &
677 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
678 : enum_i_vals=[do_ddapc_restraint, do_ddapc_constraint], &
679 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
680 30802 : default_i_val=do_ddapc_restraint)
681 30802 : CALL section_add_keyword(section, keyword)
682 30802 : CALL keyword_release(keyword)
683 :
684 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
685 : description="Controls the printing basic info about the method", &
686 30802 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
687 30802 : CALL section_add_subsection(section, print_key)
688 30802 : CALL section_release(print_key)
689 :
690 30802 : END SUBROUTINE create_ddapc_restraint_section
691 :
692 : ! **************************************************************************************************
693 : !> \brief ...
694 : !> \param section ...
695 : ! **************************************************************************************************
696 10278 : SUBROUTINE create_s2_restraint_section(section)
697 : TYPE(section_type), POINTER :: section
698 :
699 : TYPE(keyword_type), POINTER :: keyword
700 :
701 10278 : NULLIFY (keyword)
702 10278 : CPASSERT(.NOT. ASSOCIATED(section))
703 :
704 : CALL section_create(section, __LOCATION__, name="S2_RESTRAINT", &
705 : description="Use S2 in a re/constraint (OT only)", &
706 10278 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
709 : description="force constant of the restraint", &
710 10278 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
711 10278 : CALL section_add_keyword(section, keyword)
712 10278 : CALL keyword_release(keyword)
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
715 : description="target value of the restraint", &
716 10278 : usage="TARGET {real} ", default_r_val=1._dp)
717 10278 : CALL section_add_keyword(section, keyword)
718 10278 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
721 : description="Specifies the functional form of the term added", &
722 : usage="FUNCTIONAL_FORM RESTRAINT", &
723 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
724 : enum_i_vals=[do_s2_restraint, do_s2_constraint], &
725 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
726 10278 : default_i_val=do_s2_restraint)
727 10278 : CALL section_add_keyword(section, keyword)
728 10278 : CALL keyword_release(keyword)
729 :
730 10278 : END SUBROUTINE create_s2_restraint_section
731 :
732 : ! **************************************************************************************************
733 : !> \brief input section for optional parameters for LRIGPW
734 : !> LRI: local resolution of identity
735 : !> \param section the section to create
736 : !> \author Dorothea Golze [02.2015]
737 : ! **************************************************************************************************
738 41080 : SUBROUTINE create_lrigpw_section(section)
739 : TYPE(section_type), POINTER :: section
740 :
741 : TYPE(keyword_type), POINTER :: keyword
742 :
743 41080 : CPASSERT(.NOT. ASSOCIATED(section))
744 : CALL section_create(section, __LOCATION__, name="LRIGPW", &
745 : description="This section specifies optional parameters for LRIGPW.", &
746 82160 : n_keywords=3, n_subsections=0, repeats=.FALSE., citations=[Golze2017b])
747 :
748 41080 : NULLIFY (keyword)
749 :
750 : CALL keyword_create(keyword, __LOCATION__, name="LRI_OVERLAP_MATRIX", &
751 : description="Specifies whether to calculate the inverse or the "// &
752 : "pseudoinverse of the overlap matrix of the auxiliary "// &
753 : "basis set. Calculating the pseudoinverse is necessary "// &
754 : "for very large auxiliary basis sets, but more expensive. "// &
755 : "Using the pseudoinverse, consistent forces are not "// &
756 : "guaranteed yet.", &
757 : usage="LRI_OVERLAP_MATRIX INVERSE", &
758 : enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
759 : "AUTOSELECT"), &
760 : enum_desc=s2a("Calculate inverse of the overlap matrix.", &
761 : "Calculate the pseuodinverse of the overlap matrix "// &
762 : "using singular value decomposition.", &
763 : "Calculate the pseudoinverse of the overlap matrix "// &
764 : "by prior diagonalization.", &
765 : "Choose automatically for each pair whether to "// &
766 : "calculate the inverse or pseudoinverse based on the "// &
767 : "condition number of the overlap matrix for each pair. "// &
768 : "Calculating the pseudoinverse is much more expensive."), &
769 : enum_i_vals=[do_lri_inv, do_lri_pseudoinv_svd, &
770 : do_lri_pseudoinv_diag, do_lri_inv_auto], &
771 41080 : default_i_val=do_lri_inv)
772 41080 : CALL section_add_keyword(section, keyword)
773 41080 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create(keyword, __LOCATION__, name="MAX_CONDITION_NUM", &
776 : description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
777 : "keyword specifies that the pseudoinverse is calculated "// &
778 : "only if the LOG of the condition number of the lri "// &
779 : "overlap matrix is larger than the given value.", &
780 41080 : usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
781 41080 : CALL section_add_keyword(section, keyword)
782 41080 : CALL keyword_release(keyword)
783 :
784 : CALL keyword_create(keyword, __LOCATION__, name="EPS_O3_INT", &
785 : description="Threshold for ABA and ABB integrals in LRI. "// &
786 : "This is used for screening in the KS and "// &
787 : "force calculations (tensor contractions).", &
788 41080 : usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
789 41080 : CALL section_add_keyword(section, keyword)
790 41080 : CALL keyword_release(keyword)
791 :
792 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_LRI_INTEGRALS", &
793 : description="Debug the integrals needed for LRIGPW.", &
794 : usage="DEBUG_LRI_INTEGRALS TRUE", &
795 41080 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
796 41080 : CALL section_add_keyword(section, keyword)
797 41080 : CALL keyword_release(keyword)
798 :
799 : CALL keyword_create(keyword, __LOCATION__, name="EXACT_1C_TERMS", &
800 : description="Don't use LRI for one center densities.", &
801 : usage="EXACT_1C_TERMS TRUE", &
802 41080 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
803 41080 : CALL section_add_keyword(section, keyword)
804 41080 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="PPL_RI", &
807 : description="Use LRI/RI for local pseudopotential.", &
808 : usage="PPL_RI TRUE", &
809 41080 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
810 41080 : CALL section_add_keyword(section, keyword)
811 41080 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="RI_STATISTIC", &
814 : description="Print statistical information on the RI calculation.", &
815 : usage="RI_STATISTIC TRUE", &
816 41080 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
817 41080 : CALL section_add_keyword(section, keyword)
818 41080 : CALL keyword_release(keyword)
819 :
820 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_APPROXIMATION", &
821 : description="Calculate distant pairs using an independent atom approximation.", &
822 : usage="DISTANT_PAIR_APPROXIMATION TRUE", &
823 41080 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
824 41080 : CALL section_add_keyword(section, keyword)
825 41080 : CALL keyword_release(keyword)
826 :
827 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_METHOD", &
828 : description="Method used to separate pair density for distant pairs. "// &
829 : "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
830 : "LW (shell function weights)", &
831 : usage="DISTANT_PAIR_METHOD {method}", &
832 41080 : default_c_val="LW")
833 41080 : CALL section_add_keyword(section, keyword)
834 41080 : CALL keyword_release(keyword)
835 :
836 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_RADII", &
837 : description="Inner and outer radii used in distant "// &
838 : "pair separation. Smooth interpolation between inner and outer "// &
839 : "radius is used.", &
840 : usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
841 : n_var=2, default_r_vals=[8._dp, 12._dp], unit_str='bohr', &
842 41080 : type_of_var=real_t)
843 41080 : CALL section_add_keyword(section, keyword)
844 41080 : CALL keyword_release(keyword)
845 :
846 : CALL keyword_create(keyword, __LOCATION__, name="SHG_LRI_INTEGRALS", &
847 : description="Uses the SHG (solid harmonic Gaussian) integral "// &
848 : "scheme instead of Obara-Saika", &
849 : usage="SHG_LRI_INTEGRALS TRUE", &
850 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., &
851 82160 : citations=[Golze2017a])
852 41080 : CALL section_add_keyword(section, keyword)
853 41080 : CALL keyword_release(keyword)
854 :
855 : CALL keyword_create(keyword, __LOCATION__, name="RI_SINV", &
856 : description="Approximation to be used for the inverse of the "// &
857 : "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
858 : "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
859 : "NONE: no approximation used with CG solver.", &
860 41080 : usage="RI_SINV NONE", default_c_val="INVF")
861 41080 : CALL section_add_keyword(section, keyword)
862 41080 : CALL keyword_release(keyword)
863 :
864 41080 : END SUBROUTINE create_lrigpw_section
865 :
866 : END MODULE input_cp2k_qs
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