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_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 1399 : 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 1399 : CPASSERT(.NOT. ASSOCIATED(section))
84 : CALL section_create(section, __LOCATION__, name="qs", &
85 : description="parameters needed to set up the Quickstep framework", &
86 1399 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
87 :
88 1399 : 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 1399 : usage="EPS_DEFAULT real", default_r_val=1.0E-10_dp)
94 1399 : CALL section_add_keyword(section, keyword)
95 1399 : 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 1399 : usage="EPS_CORE_CHARGE real", type_of_var=real_t)
100 1399 : CALL section_add_keyword(section, keyword)
101 1399 : 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 2798 : usage="EPS_GVG_RSPACE real", type_of_var=real_t)
108 1399 : CALL section_add_keyword(section, keyword)
109 1399 : 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 1399 : usage="EPS_PGF_ORB real", type_of_var=real_t)
114 1399 : CALL section_add_keyword(section, keyword)
115 1399 : 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 1399 : type_of_var=real_t)
122 1399 : CALL section_add_keyword(section, keyword)
123 1399 : 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 1399 : usage="EPS_PPL real", type_of_var=real_t, default_r_val=1.0E-2_dp)
128 1399 : CALL section_add_keyword(section, keyword)
129 1399 : 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 1399 : usage="EPS_PPNL real", type_of_var=real_t)
135 1399 : CALL section_add_keyword(section, keyword)
136 1399 : 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 1399 : usage="EPS_CPC real", type_of_var=real_t)
141 1399 : CALL section_add_keyword(section, keyword)
142 1399 : 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 1399 : usage="EPS_RHO real", type_of_var=real_t)
147 1399 : CALL section_add_keyword(section, keyword)
148 1399 : 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 1399 : usage="EPS_RHO_RSPACE real", type_of_var=real_t)
154 1399 : CALL section_add_keyword(section, keyword)
155 1399 : 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 1399 : usage="EPS_RHO_GSPACE real", type_of_var=real_t)
161 1399 : CALL section_add_keyword(section, keyword)
162 1399 : 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 1399 : usage="EPS_FILTER_MATRIX 1.0E-6", type_of_var=real_t, default_r_val=0.0E0_dp)
167 1399 : CALL section_add_keyword(section, keyword)
168 1399 : 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 2798 : usage="EPSFIT real", default_r_val=1.0E-4_dp)
176 1399 : CALL section_add_keyword(section, keyword)
177 1399 : 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 2798 : usage="EPSISO real", default_r_val=1.0E-12_dp)
183 1399 : CALL section_add_keyword(section, keyword)
184 1399 : 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 2798 : usage="EPS_SVD real", default_r_val=1.0E-8_dp)
191 1399 : CALL section_add_keyword(section, keyword)
192 1399 : 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 1399 : usage="EPSRHO0 real", default_r_val=1.0E-6_dp)
199 1399 : CALL section_add_keyword(section, keyword)
200 1399 : 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 1399 : usage="ALPHA0_HARD real", default_r_val=0.0_dp)
206 1399 : CALL section_add_keyword(section, keyword)
207 1399 : 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 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
218 1399 : CALL section_add_keyword(section, keyword)
219 1399 : 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 1399 : usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
225 1399 : CALL section_add_keyword(section, keyword)
226 1399 : 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 1399 : default_i_val=gapw_1c_orb)
241 1399 : CALL section_add_keyword(section, keyword)
242 1399 : 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 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
257 1399 : CALL section_add_keyword(section, keyword)
258 1399 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create( &
261 : keyword, __LOCATION__, name="ALPHA_WEIGHTS", &
262 : description="Gaussian exponent reference (rc=1.2 Bohr) in weight function for "// &
263 : "accurate integration in GAPW.", &
264 1399 : usage="ALPHA_WEIGHTS 10.0", default_r_val=6.0_dp)
265 1399 : CALL section_add_keyword(section, keyword)
266 1399 : CALL keyword_release(keyword)
267 :
268 : CALL keyword_create( &
269 : keyword, __LOCATION__, name="ORDER_WEIGHTS", &
270 : description="Order of r^2 polynomial (2n) in weight function for "// &
271 : "accurate integration in GAPW.", &
272 1399 : usage="ORDER_WEIGHTS 1", default_i_val=0)
273 1399 : CALL section_add_keyword(section, keyword)
274 1399 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="MIN_PAIR_LIST_RADIUS", &
277 : description="Set the minimum value [Bohr] for the overlap pair list radius."// &
278 : " Default is 0.0 Bohr, negative values are changed to the cell size."// &
279 : " This allows to control the sparsity of the KS matrix for HFX calculations.", &
280 1399 : usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
281 1399 : CALL section_add_keyword(section, keyword)
282 1399 : CALL keyword_release(keyword)
283 :
284 : ! Logicals
285 : CALL keyword_create(keyword, __LOCATION__, name="LS_SCF", &
286 : description="Perform a linear scaling SCF", &
287 : usage="LS_SCF", lone_keyword_l_val=.TRUE., &
288 1399 : default_l_val=.FALSE.)
289 1399 : CALL section_add_keyword(section, keyword)
290 1399 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="ALMO_SCF", &
293 : description="Perform ALMO SCF", &
294 : usage="ALMO_SCF", lone_keyword_l_val=.TRUE., &
295 1399 : default_l_val=.FALSE.)
296 1399 : CALL section_add_keyword(section, keyword)
297 1399 : CALL keyword_release(keyword)
298 :
299 : CALL keyword_create(keyword, __LOCATION__, name="TRANSPORT", &
300 : description="Perform transport calculations (coupling CP2K and OMEN)", &
301 : usage="TRANSPORT", lone_keyword_l_val=.TRUE., &
302 1399 : default_l_val=.FALSE.)
303 1399 : CALL section_add_keyword(section, keyword)
304 1399 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="KG_METHOD", &
307 : description="Use a Kim-Gordon-like scheme.", &
308 : usage="KG_METHOD", lone_keyword_l_val=.TRUE., &
309 5596 : default_l_val=.FALSE., citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
310 1399 : CALL section_add_keyword(section, keyword)
311 1399 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, name="REF_EMBED_SUBSYS", &
314 : description="A total, reference, system in DFT embedding. ", &
315 : usage="REF_EMBED_SUBSYS FALSE", &
316 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
317 1399 : CALL section_add_keyword(section, keyword)
318 1399 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, name="CLUSTER_EMBED_SUBSYS", &
321 : description="A cluster treated with DFT in DFT embedding. ", &
322 : usage="CLUSTER_EMBED_SUBSYS FALSE", &
323 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
324 1399 : CALL section_add_keyword(section, keyword)
325 1399 : CALL keyword_release(keyword)
326 :
327 : CALL keyword_create(keyword, __LOCATION__, name="HIGH_LEVEL_EMBED_SUBSYS", &
328 : description="A cluster treated with a high-level method in DFT embedding. ", &
329 : usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
330 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
331 1399 : CALL section_add_keyword(section, keyword)
332 1399 : CALL keyword_release(keyword)
333 :
334 : CALL keyword_create(keyword, __LOCATION__, name="DFET_EMBEDDED", &
335 : description="Calculation with DFT-embedding potential. ", &
336 : usage="DFET_EMBEDDED FALSE", &
337 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
338 1399 : CALL section_add_keyword(section, keyword)
339 1399 : CALL keyword_release(keyword)
340 :
341 : CALL keyword_create(keyword, __LOCATION__, name="DMFET_EMBEDDED", &
342 : description="Calculation with DM embedding potential. ", &
343 : usage="DMFET_EMBEDDED FALSE", &
344 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
345 1399 : CALL section_add_keyword(section, keyword)
346 1399 : CALL keyword_release(keyword)
347 :
348 : ! Integers
349 : CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
350 : description="Order of Gaussian type expansion of Slater orbital basis sets.", &
351 1399 : usage="STO_NG", default_i_val=6)
352 1399 : CALL section_add_keyword(section, keyword)
353 1399 : CALL keyword_release(keyword)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN1", &
356 : variants=["LMAXRHO1"], &
357 : description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
358 : usage="LMAXN1 integer", &
359 2798 : default_i_val=-1)
360 1399 : CALL section_add_keyword(section, keyword)
361 1399 : CALL keyword_release(keyword)
362 :
363 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN0", &
364 : variants=["LMAXRHO0"], &
365 : description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
366 : usage="LMAXN0 integer", &
367 2798 : default_i_val=2)
368 1399 : CALL section_add_keyword(section, keyword)
369 1399 : CALL keyword_release(keyword)
370 :
371 : CALL keyword_create(keyword, __LOCATION__, name="LADDN0", &
372 : description="GAPW : integer added to the max L of the basis set, used to determine the "// &
373 : "maximum value of L for the compensation charge density.", &
374 : usage="LADDN0 integer", &
375 1399 : default_i_val=99)
376 1399 : CALL section_add_keyword(section, keyword)
377 1399 : CALL keyword_release(keyword)
378 :
379 : ! Characters
380 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", &
381 : description="GAPW: algorithm to construct the atomic radial grids", &
382 : usage="QUADRATURE GC_SIMPLE", &
383 : enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
384 : enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], &
385 : enum_desc=s2a("Gauss-Chebyshev quadrature", &
386 : "Transformed Gauss-Chebyshev quadrature", &
387 : "Logarithmic transformed Gauss-Chebyshev quadrature"), &
388 1399 : default_i_val=do_gapw_log)
389 1399 : CALL section_add_keyword(section, keyword)
390 1399 : CALL keyword_release(keyword)
391 :
392 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID", &
393 : description="What kind of PW_GRID should be employed", &
394 : usage="PW_GRID NS-FULLSPACE", &
395 : enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
396 : enum_desc=s2a("- not tested", " tested", " - not tested"), &
397 : enum_i_vals=[do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace], &
398 1399 : default_i_val=do_pwgrid_ns_fullspace)
399 1399 : CALL section_add_keyword(section, keyword)
400 1399 : CALL keyword_release(keyword)
401 :
402 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT", &
403 : description="Force a particular real-space layout for the plane waves grids. "// &
404 : "Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
405 : "The default (/-1,-1/) causes CP2K to select a good value, "// &
406 : "i.e. plane distributed for large grids, more general distribution for small grids.", &
407 : usage="PW_GRID_LAYOUT 4 16", &
408 : repeats=.FALSE., n_var=2, &
409 1399 : default_i_vals=[-1, -1])
410 1399 : CALL section_add_keyword(section, keyword)
411 1399 : CALL keyword_release(keyword)
412 :
413 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_BLOCKED", &
414 : description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
415 : usage="PW_GRID_BLOCKED FREE", &
416 : enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
417 : enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
418 : enum_i_vals=[do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false], &
419 1399 : default_i_val=do_pw_grid_blocked_free)
420 1399 : CALL section_add_keyword(section, keyword)
421 1399 : CALL keyword_release(keyword)
422 :
423 : CALL keyword_create( &
424 : keyword, __LOCATION__, name="EXTRAPOLATION", &
425 : variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
426 : description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
427 : "Not all options are available for all simulation methods. "// &
428 : "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
429 : citations=[Kolafa2004, VandeVondele2005a, Kuhne2007], &
430 : usage="EXTRAPOLATION PS", &
431 : enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "LINEAR_WF", "LINEAR_P", "LINEAR_PS", &
432 : "USE_PREV_WF", "PS", "FROZEN", "ASPC", "GEXT_PROJ", "GEXT_PROJ_QTR"), &
433 : enum_desc=s2a( &
434 : "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
435 : "Use the previous density matrix", &
436 : "Linear extrapolation of the wavefunction (not available for k-points)", &
437 : "Linear extrapolation of the density matrix", &
438 : "Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
439 : "Use the previous wavefunction", &
440 : "Higher order extrapolation of the density matrix times the overlap matrix", &
441 : "Frozen ... (not available for k-points)", &
442 : "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy.", &
443 : "GExt extrapolation for the density matrix times the overlap matrix.", &
444 : "Quasi time reversible GExt extrapolation for the density matrix times the overlap matrix."), &
445 : enum_i_vals=[ &
446 : wfi_use_guess_method_nr, &
447 : wfi_use_prev_p_method_nr, &
448 : wfi_linear_wf_method_nr, &
449 : wfi_linear_p_method_nr, &
450 : wfi_linear_ps_method_nr, &
451 : wfi_use_prev_wf_method_nr, &
452 : wfi_ps_method_nr, &
453 : wfi_frozen_method_nr, &
454 : wfi_aspc_nr, &
455 : wfi_gext_proj_nr, &
456 : wfi_gext_proj_qtr_nr], &
457 5596 : default_i_val=wfi_aspc_nr)
458 1399 : CALL section_add_keyword(section, keyword)
459 1399 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
462 : description="Order for the PS, ASPC extrapolation (typically 2-4) or "// &
463 : "order for the GEXT_PROJ, GEXT_PROJ_QTR extrapolation (typically 4-10). "// &
464 : "Higher order might bring more accuracy, but comes, "// &
465 : "for large systems, also at some cost. "// &
466 : "In some cases, a high order extrapolation is not stable,"// &
467 : " and the order needs to be reduced.", &
468 1399 : usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
469 1399 : CALL section_add_keyword(section, keyword)
470 1399 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
473 : description="Specifies the electronic structure method that should be employed", &
474 : usage="METHOD GAPW", &
475 : enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
476 : "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
477 : enum_desc=s2a("Gaussian and augmented plane waves method", &
478 : "Gaussian and augmented plane waves method only for XC", &
479 : "Gaussian and plane waves method", &
480 : "Local resolution of identity method", &
481 : "Resolution of identity method for HXC terms", &
482 : "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
483 : "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
484 : "RM1 semiempirical", &
485 : "PNNL semiempirical", &
486 : "DFTB Density Functional based Tight-Binding", &
487 : "GFN-xTB Extended Tight-Binding", &
488 : "OFGPW Orbital-free GPW method"), &
489 : enum_i_vals=[do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
490 : do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
491 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
492 : do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw], &
493 : citations=[Lippert1997, Lippert1999, Krack2000, VandeVondele2005a, &
494 : VandeVondele2006, Dewar1977, Dewar1985, Rocha2006, Stewart1989, Thiel1992, &
495 : Repasky2002, Stewart2007, VanVoorhis2015, Schenter2008], &
496 20985 : default_i_val=do_method_gpw)
497 1399 : CALL section_add_keyword(section, keyword)
498 1399 : CALL keyword_release(keyword)
499 :
500 : CALL keyword_create(keyword, __LOCATION__, name="CORE_PPL", &
501 : description="Specifies the method used to calculate the local pseudopotential contribution.", &
502 : usage="CORE_PPL ANALYTIC", &
503 : enum_c_vals=s2a("ANALYTIC", "GRID"), &
504 : enum_desc=s2a("Analytic integration of integrals", &
505 : "Numerical integration on real space grid. Lumped together with core charge"), &
506 : enum_i_vals=[do_ppl_analytic, do_ppl_grid], &
507 1399 : default_i_val=do_ppl_analytic)
508 1399 : CALL section_add_keyword(section, keyword)
509 1399 : CALL keyword_release(keyword)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_RESTART_FILE_NAME", &
512 : description="Root of the file name where to read the embedding "// &
513 : "potential guess.", &
514 : usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
515 1399 : type_of_var=lchar_t)
516 1399 : CALL section_add_keyword(section, keyword)
517 1399 : CALL keyword_release(keyword)
518 :
519 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_CUBE_FILE_NAME", &
520 : description="Root of the file name where to read the embedding "// &
521 : "potential (guess) as a cube. Whitespace-separated cube values are accepted. If "// &
522 : "adjacent values are written without whitespace, each value must occupy a "// &
523 : "13-character E13.5 field.", &
524 : usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
525 1399 : type_of_var=lchar_t)
526 1399 : CALL section_add_keyword(section, keyword)
527 1399 : CALL keyword_release(keyword)
528 :
529 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_SPIN_CUBE_FILE_NAME", &
530 : description="Root of the file name where to read the spin part "// &
531 : "of the embedding potential (guess) as a cube. Whitespace-separated cube values are "// &
532 : "accepted. If adjacent values are written without whitespace, each value must occupy "// &
533 : "a 13-character E13.5 field.", &
534 : usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
535 1399 : type_of_var=lchar_t)
536 1399 : CALL section_add_keyword(section, keyword)
537 1399 : CALL keyword_release(keyword)
538 :
539 1399 : CALL create_distribution_section(subsection)
540 1399 : CALL section_add_subsection(section, subsection)
541 1399 : CALL section_release(subsection)
542 :
543 1399 : CALL create_dftb_control_section(subsection)
544 1399 : CALL section_add_subsection(section, subsection)
545 1399 : CALL section_release(subsection)
546 :
547 1399 : CALL create_xtb_control_section(subsection)
548 1399 : CALL section_add_subsection(section, subsection)
549 1399 : CALL section_release(subsection)
550 :
551 1399 : CALL create_se_control_section(subsection)
552 1399 : CALL section_add_subsection(section, subsection)
553 1399 : CALL section_release(subsection)
554 :
555 1399 : CALL create_mulliken_section(subsection)
556 1399 : CALL section_add_subsection(section, subsection)
557 1399 : CALL section_release(subsection)
558 :
559 1399 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
560 1399 : CALL section_add_subsection(section, subsection)
561 1399 : CALL section_release(subsection)
562 :
563 1399 : CALL create_cdft_control_section(subsection)
564 1399 : CALL section_add_subsection(section, subsection)
565 1399 : CALL section_release(subsection)
566 :
567 1399 : CALL create_s2_restraint_section(subsection)
568 1399 : CALL section_add_subsection(section, subsection)
569 1399 : CALL section_release(subsection)
570 :
571 1399 : CALL create_lrigpw_section(subsection)
572 1399 : CALL section_add_subsection(section, subsection)
573 1399 : CALL section_release(subsection)
574 :
575 1399 : CALL create_optimize_lri_basis_section(subsection)
576 1399 : CALL section_add_subsection(section, subsection)
577 1399 : CALL section_release(subsection)
578 :
579 : ! Embedding subsections: DFET and DMFET
580 1399 : CALL create_optimize_embed(subsection)
581 1399 : CALL section_add_subsection(section, subsection)
582 1399 : CALL section_release(subsection)
583 :
584 1399 : CALL create_optimize_dmfet(subsection)
585 1399 : CALL section_add_subsection(section, subsection)
586 1399 : CALL section_release(subsection)
587 :
588 1399 : END SUBROUTINE create_qs_section
589 :
590 : ! **************************************************************************************************
591 : !> \brief ...
592 : !> \param section ...
593 : ! **************************************************************************************************
594 1399 : SUBROUTINE create_mulliken_section(section)
595 : TYPE(section_type), POINTER :: section
596 :
597 : TYPE(keyword_type), POINTER :: keyword
598 :
599 1399 : NULLIFY (keyword)
600 1399 : CPASSERT(.NOT. ASSOCIATED(section))
601 : CALL section_create(section, __LOCATION__, name="MULLIKEN_RESTRAINT", &
602 : description="Use mulliken charges in a restraint (check code for details)", &
603 1399 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
604 :
605 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
606 : description="force constant of the restraint", &
607 1399 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
608 1399 : CALL section_add_keyword(section, keyword)
609 1399 : CALL keyword_release(keyword)
610 :
611 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
612 : description="target value of the restraint", &
613 1399 : usage="TARGET {real} ", default_r_val=1._dp)
614 1399 : CALL section_add_keyword(section, keyword)
615 1399 : CALL keyword_release(keyword)
616 :
617 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
618 : description="Specifies the list of atoms that is summed in the restraint", &
619 : usage="ATOMS {integer} {integer} .. {integer}", &
620 1399 : n_var=-1, type_of_var=integer_t)
621 1399 : CALL section_add_keyword(section, keyword)
622 1399 : CALL keyword_release(keyword)
623 :
624 1399 : END SUBROUTINE create_mulliken_section
625 :
626 : ! **************************************************************************************************
627 : !> \brief ...
628 : !> \param section ...
629 : !> \param section_name ...
630 : ! **************************************************************************************************
631 4159 : SUBROUTINE create_ddapc_restraint_section(section, section_name)
632 : TYPE(section_type), POINTER :: section
633 : CHARACTER(len=*), INTENT(in) :: section_name
634 :
635 : TYPE(keyword_type), POINTER :: keyword
636 : TYPE(section_type), POINTER :: print_key
637 :
638 4159 : NULLIFY (keyword, print_key)
639 0 : CPASSERT(.NOT. ASSOCIATED(section))
640 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
641 : description="Use DDAPC charges in a restraint (check code for details)", &
642 4159 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
643 :
644 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
645 : description="Specifies the type of density used for the fitting", &
646 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
647 : enum_c_vals=s2a("FULL", "SPIN"), &
648 : enum_i_vals=[do_full_density, do_spin_density], &
649 : enum_desc=s2a("Full density", "Spin density"), &
650 4159 : default_i_val=do_full_density)
651 4159 : CALL section_add_keyword(section, keyword)
652 4159 : CALL keyword_release(keyword)
653 :
654 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
655 : description="force constant of the restraint", &
656 4159 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
657 4159 : CALL section_add_keyword(section, keyword)
658 4159 : CALL keyword_release(keyword)
659 :
660 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
661 : description="target value of the restraint", &
662 4159 : usage="TARGET {real} ", default_r_val=1._dp)
663 4159 : CALL section_add_keyword(section, keyword)
664 4159 : CALL keyword_release(keyword)
665 :
666 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
667 : description="Specifies the list of atoms that is summed in the restraint", &
668 : usage="ATOMS {integer} {integer} .. {integer}", &
669 4159 : n_var=-1, type_of_var=integer_t)
670 4159 : CALL section_add_keyword(section, keyword)
671 4159 : CALL keyword_release(keyword)
672 :
673 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
674 : description="Defines the the coefficient of the atom in the atom list (default is one) ", &
675 : usage="COEFF 1.0 -1.0", &
676 4159 : type_of_var=real_t, n_var=-1)
677 4159 : CALL section_add_keyword(section, keyword)
678 4159 : CALL keyword_release(keyword)
679 :
680 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
681 : description="Specifies the functional form of the term added", &
682 : usage="FUNCTIONAL_FORM RESTRAINT", &
683 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
684 : enum_i_vals=[do_ddapc_restraint, do_ddapc_constraint], &
685 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
686 4159 : default_i_val=do_ddapc_restraint)
687 4159 : CALL section_add_keyword(section, keyword)
688 4159 : CALL keyword_release(keyword)
689 :
690 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
691 : description="Controls the printing basic info about the method", &
692 4159 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
693 4159 : CALL section_add_subsection(section, print_key)
694 4159 : CALL section_release(print_key)
695 :
696 4159 : END SUBROUTINE create_ddapc_restraint_section
697 :
698 : ! **************************************************************************************************
699 : !> \brief ...
700 : !> \param section ...
701 : ! **************************************************************************************************
702 1399 : SUBROUTINE create_s2_restraint_section(section)
703 : TYPE(section_type), POINTER :: section
704 :
705 : TYPE(keyword_type), POINTER :: keyword
706 :
707 1399 : NULLIFY (keyword)
708 1399 : CPASSERT(.NOT. ASSOCIATED(section))
709 :
710 : CALL section_create(section, __LOCATION__, name="S2_RESTRAINT", &
711 : description="Use S2 in a re/constraint (OT only)", &
712 1399 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
715 : description="force constant of the restraint", &
716 1399 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
717 1399 : CALL section_add_keyword(section, keyword)
718 1399 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
721 : description="target value of the restraint", &
722 1399 : usage="TARGET {real} ", default_r_val=1._dp)
723 1399 : CALL section_add_keyword(section, keyword)
724 1399 : CALL keyword_release(keyword)
725 :
726 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
727 : description="Specifies the functional form of the term added", &
728 : usage="FUNCTIONAL_FORM RESTRAINT", &
729 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
730 : enum_i_vals=[do_s2_restraint, do_s2_constraint], &
731 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
732 1399 : default_i_val=do_s2_restraint)
733 1399 : CALL section_add_keyword(section, keyword)
734 1399 : CALL keyword_release(keyword)
735 :
736 1399 : END SUBROUTINE create_s2_restraint_section
737 :
738 : ! **************************************************************************************************
739 : !> \brief input section for optional parameters for LRIGPW
740 : !> LRI: local resolution of identity
741 : !> \param section the section to create
742 : !> \author Dorothea Golze [02.2015]
743 : ! **************************************************************************************************
744 5558 : SUBROUTINE create_lrigpw_section(section)
745 : TYPE(section_type), POINTER :: section
746 :
747 : TYPE(keyword_type), POINTER :: keyword
748 :
749 5558 : CPASSERT(.NOT. ASSOCIATED(section))
750 : CALL section_create(section, __LOCATION__, name="LRIGPW", &
751 : description="This section specifies optional parameters for LRIGPW.", &
752 11116 : n_keywords=3, n_subsections=0, repeats=.FALSE., citations=[Golze2017b])
753 :
754 5558 : NULLIFY (keyword)
755 :
756 : CALL keyword_create(keyword, __LOCATION__, name="LRI_OVERLAP_MATRIX", &
757 : description="Specifies whether to calculate the inverse or the "// &
758 : "pseudoinverse of the overlap matrix of the auxiliary "// &
759 : "basis set. Calculating the pseudoinverse is necessary "// &
760 : "for very large auxiliary basis sets, but more expensive. "// &
761 : "Using the pseudoinverse, consistent forces are not "// &
762 : "guaranteed yet.", &
763 : usage="LRI_OVERLAP_MATRIX INVERSE", &
764 : enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
765 : "AUTOSELECT"), &
766 : enum_desc=s2a("Calculate inverse of the overlap matrix.", &
767 : "Calculate the pseuodinverse of the overlap matrix "// &
768 : "using singular value decomposition.", &
769 : "Calculate the pseudoinverse of the overlap matrix "// &
770 : "by prior diagonalization.", &
771 : "Choose automatically for each pair whether to "// &
772 : "calculate the inverse or pseudoinverse based on the "// &
773 : "condition number of the overlap matrix for each pair. "// &
774 : "Calculating the pseudoinverse is much more expensive."), &
775 : enum_i_vals=[do_lri_inv, do_lri_pseudoinv_svd, &
776 : do_lri_pseudoinv_diag, do_lri_inv_auto], &
777 5558 : default_i_val=do_lri_inv)
778 5558 : CALL section_add_keyword(section, keyword)
779 5558 : CALL keyword_release(keyword)
780 :
781 : CALL keyword_create(keyword, __LOCATION__, name="MAX_CONDITION_NUM", &
782 : description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
783 : "keyword specifies that the pseudoinverse is calculated "// &
784 : "only if the LOG of the condition number of the lri "// &
785 : "overlap matrix is larger than the given value.", &
786 5558 : usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
787 5558 : CALL section_add_keyword(section, keyword)
788 5558 : CALL keyword_release(keyword)
789 :
790 : CALL keyword_create(keyword, __LOCATION__, name="EPS_O3_INT", &
791 : description="Threshold for ABA and ABB integrals in LRI. "// &
792 : "This is used for screening in the KS and "// &
793 : "force calculations (tensor contractions).", &
794 5558 : usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
795 5558 : CALL section_add_keyword(section, keyword)
796 5558 : CALL keyword_release(keyword)
797 :
798 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_LRI_INTEGRALS", &
799 : description="Debug the integrals needed for LRIGPW.", &
800 : usage="DEBUG_LRI_INTEGRALS TRUE", &
801 5558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
802 5558 : CALL section_add_keyword(section, keyword)
803 5558 : CALL keyword_release(keyword)
804 :
805 : CALL keyword_create(keyword, __LOCATION__, name="EXACT_1C_TERMS", &
806 : description="Don't use LRI for one center densities.", &
807 : usage="EXACT_1C_TERMS TRUE", &
808 5558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
809 5558 : CALL section_add_keyword(section, keyword)
810 5558 : CALL keyword_release(keyword)
811 :
812 : CALL keyword_create(keyword, __LOCATION__, name="PPL_RI", &
813 : description="Use LRI/RI for local pseudopotential.", &
814 : usage="PPL_RI TRUE", &
815 5558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
816 5558 : CALL section_add_keyword(section, keyword)
817 5558 : CALL keyword_release(keyword)
818 :
819 : CALL keyword_create(keyword, __LOCATION__, name="RI_STATISTIC", &
820 : description="Print statistical information on the RI calculation.", &
821 : usage="RI_STATISTIC TRUE", &
822 5558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
823 5558 : CALL section_add_keyword(section, keyword)
824 5558 : CALL keyword_release(keyword)
825 :
826 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_APPROXIMATION", &
827 : description="Calculate distant pairs using an independent atom approximation.", &
828 : usage="DISTANT_PAIR_APPROXIMATION TRUE", &
829 5558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
830 5558 : CALL section_add_keyword(section, keyword)
831 5558 : CALL keyword_release(keyword)
832 :
833 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_METHOD", &
834 : description="Method used to separate pair density for distant pairs. "// &
835 : "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
836 : "LW (shell function weights)", &
837 : usage="DISTANT_PAIR_METHOD {method}", &
838 5558 : default_c_val="LW")
839 5558 : CALL section_add_keyword(section, keyword)
840 5558 : CALL keyword_release(keyword)
841 :
842 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_RADII", &
843 : description="Inner and outer radii used in distant "// &
844 : "pair separation. Smooth interpolation between inner and outer "// &
845 : "radius is used.", &
846 : usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
847 : n_var=2, default_r_vals=[8._dp, 12._dp], unit_str='bohr', &
848 5558 : type_of_var=real_t)
849 5558 : CALL section_add_keyword(section, keyword)
850 5558 : CALL keyword_release(keyword)
851 :
852 : CALL keyword_create(keyword, __LOCATION__, name="SHG_LRI_INTEGRALS", &
853 : description="Uses the SHG (solid harmonic Gaussian) integral "// &
854 : "scheme instead of Obara-Saika", &
855 : usage="SHG_LRI_INTEGRALS TRUE", &
856 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., &
857 11116 : citations=[Golze2017a])
858 5558 : CALL section_add_keyword(section, keyword)
859 5558 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="RI_SINV", &
862 : description="Approximation to be used for the inverse of the "// &
863 : "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
864 : "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
865 : "NONE: no approximation used with CG solver.", &
866 5558 : usage="RI_SINV NONE", default_c_val="INVF")
867 5558 : CALL section_add_keyword(section, keyword)
868 5558 : CALL keyword_release(keyword)
869 :
870 5558 : END SUBROUTINE create_lrigpw_section
871 :
872 : END MODULE input_cp2k_qs
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