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input_cp2k_xc.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the xc section of the input
10!> \par History
11!> 10.2009 moved out of input_cp2k_dft [jgh]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_xc
15 USE bibliography, ONLY: &
16 becke1988, becke1997, beckeroussel1989, caldeweyher2020, chai2008, goedecker1996, &
17 grimme2006, grimme2010, grimme2011, heyd2004, kruse2012, lee1988, ortiz1994, perdew1981, &
18 perdew1996, perdew2008, proynov2007, tao2003, tran2013, vosko1980, wellendorff2012, &
19 zhang1998
20 USE cp_output_handling, ONLY: add_last_numeric,&
21 cp_print_key_section_create,&
22 high_print_level
23 USE eeq_input, ONLY: create_eeq_control_section
24 USE input_constants, ONLY: &
25 do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, do_libxc_cpu, do_libxc_gpu, &
26 fxc_funct_gga, fxc_funct_lda, fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, &
27 vdw_nl_lmkll, vdw_nl_rvv10, vdw_pairpot_dftd2, vdw_pairpot_dftd2chg, vdw_pairpot_dftd3, &
28 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, &
29 xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, &
30 xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, xc_pot_energy_none, &
31 xc_pot_energy_sum_eigenvalues, xc_pot_energy_xc_functional, xc_vdw_fun_none, &
32 xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
33 USE input_cp2k_hfx, ONLY: create_hfx_section
34 USE input_cp2k_mp2, ONLY: create_mp2_section
35 USE input_keyword_types, ONLY: keyword_create,&
36 keyword_release,&
37 keyword_type
38 USE input_section_types, ONLY: section_add_keyword,&
39 section_add_subsection,&
40 section_create,&
41 section_release,&
42 section_type
43 USE input_val_types, ONLY: char_t,&
44 integer_t,&
45 real_t
46 USE kinds, ONLY: dp
47 USE string_utilities, ONLY: s2a
48 USE xc_input_constants, ONLY: &
49 c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
50 ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, skala_gapw_atom_composite_grid, &
51 skala_gapw_common_grid, skala_gapw_cp2k_default, skala_gapw_direct_valence, &
52 skala_gapw_paw_one_center, skala_gapw_paw_one_center_split, xalpha, xc_b97_3c, &
53 xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_deriv_collocate, xc_deriv_nn10_smooth, &
54 xc_deriv_nn50_smooth, xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, &
55 xc_deriv_spline3, xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, &
56 xc_rho_nn10, xc_rho_nn50, xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
57 xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
58 USE xc_libxc, ONLY: libxc_add_sections
59#include "./base/base_uses.f90"
60
61 IMPLICIT NONE
62 PRIVATE
63
64 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
65 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
66
67 PUBLIC :: create_xc_section, create_xc_fun_section
68
69CONTAINS
70
71! **************************************************************************************************
72!> \brief creates the structure of the section needed to select the xc functional
73!> \param section the section that will be created
74!> \author fawzi
75! **************************************************************************************************
76 SUBROUTINE create_xc_fun_section(section)
77 TYPE(section_type), POINTER :: section
78
79 TYPE(keyword_type), POINTER :: keyword
80 TYPE(section_type), POINTER :: subsection
81
82 cpassert(.NOT. ASSOCIATED(section))
83 CALL section_create(section, __location__, name="xc_functional", &
84 description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// &
85 "parameters and potential types have to be specified in the HF section except from a few "// &
86 "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// &
87 "automatically not even for LibXC functionals.", &
88 n_keywords=0, n_subsections=4, repeats=.false., &
89 citations=[ortiz1994, becke1988, perdew1996, zhang1998, lee1988, &
90 heyd2004, vosko1980, goedecker1996, perdew1981, &
91 tao2003, wellendorff2012])
92
93 NULLIFY (subsection, keyword)
94 CALL keyword_create( &
95 keyword, __location__, name="_SECTION_PARAMETERS_", &
96 description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// &
97 "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// &
98 "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// &
99 "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", &
100 usage="&xc_functional BLYP", &
101 enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
102 "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
103 enum_i_vals=[xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
104 xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none], &
105 enum_desc=s2a("B3LYP", &
106 "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
107 "BLYP", "BP", "PADE", "Alias for PADE", &
108 "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
109 "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
110 "BEEFVDW", "NO_SHORTCUT", "NONE"), &
111 default_i_val=xc_funct_no_shortcut, &
112 lone_keyword_i_val=xc_funct_no_shortcut)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL section_create(subsection, __location__, name="BECKE88", &
117 description="Uses the Becke 88 exchange functional", &
118 n_keywords=0, n_subsections=0, repeats=.false., &
119 citations=[becke1988])
120 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
121 description="activates the functional", &
122 lone_keyword_l_val=.true., default_l_val=.false.)
123 CALL section_add_keyword(subsection, keyword)
124 CALL keyword_release(keyword)
125 CALL keyword_create( &
126 keyword, __location__, name="scale_x", &
127 description="scales the exchange part of the functional", &
128 default_r_val=1._dp)
129 CALL section_add_keyword(subsection, keyword)
130 CALL keyword_release(keyword)
131
132 CALL section_add_subsection(section, subsection)
133 CALL section_release(subsection)
134
135 CALL section_create(subsection, __location__, name="LYP_ADIABATIC", &
136 description="Uses the LYP correlation functional in an adiabatic fashion", &
137 n_keywords=0, n_subsections=0, repeats=.false., &
138 citations=[lee1988])
139 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
140 description="activates the functional", &
141 lone_keyword_l_val=.true., default_l_val=.false.)
142 CALL section_add_keyword(subsection, keyword)
143 CALL keyword_release(keyword)
144 CALL keyword_create(keyword, __location__, name="LAMBDA", &
145 description="Defines the parameter of the adiabatic curve.", &
146 default_r_val=1._dp)
147 CALL section_add_keyword(subsection, keyword)
148 CALL keyword_release(keyword)
149
150 CALL section_add_subsection(section, subsection)
151 CALL section_release(subsection)
152
153 CALL section_create(subsection, __location__, name="BECKE88_LR_ADIABATIC", &
154 description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
155 n_keywords=0, n_subsections=0, repeats=.false., &
156 citations=[becke1988])
157 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
158 description="activates the functional", &
159 lone_keyword_l_val=.true., default_l_val=.false.)
160 CALL section_add_keyword(subsection, keyword)
161 CALL keyword_release(keyword)
162 CALL keyword_create(keyword, __location__, name="scale_x", &
163 description="scales the exchange part of the functional", &
164 default_r_val=1._dp)
165 CALL section_add_keyword(subsection, keyword)
166 CALL keyword_release(keyword)
167 CALL keyword_create(keyword, __location__, name="OMEGA", &
168 description="Potential parameter in erf(omega*r)/r", &
169 default_r_val=1._dp)
170 CALL section_add_keyword(subsection, keyword)
171 CALL keyword_release(keyword)
172 CALL keyword_create(keyword, __location__, name="LAMBDA", &
173 description="Defines the parameter of the adiabatic curve", &
174 default_r_val=1._dp)
175 CALL section_add_keyword(subsection, keyword)
176 CALL keyword_release(keyword)
177
178 CALL section_add_subsection(section, subsection)
179 CALL section_release(subsection)
180
181 CALL section_create(subsection, __location__, name="BECKE88_LR", &
182 description="Uses the Becke 88 longrange exchange functional", &
183 n_keywords=0, n_subsections=0, repeats=.false., &
184 citations=[becke1988])
185 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
186 description="activates the functional", &
187 lone_keyword_l_val=.true., default_l_val=.false.)
188 CALL section_add_keyword(subsection, keyword)
189 CALL keyword_release(keyword)
190 CALL keyword_create(keyword, __location__, name="scale_x", &
191 description="scales the exchange part of the functional", &
192 default_r_val=1._dp)
193 CALL section_add_keyword(subsection, keyword)
194 CALL keyword_release(keyword)
195 CALL keyword_create(keyword, __location__, name="OMEGA", &
196 description="Potential parameter in erf(omega*r)/r", &
197 default_r_val=1._dp)
198 CALL section_add_keyword(subsection, keyword)
199 CALL keyword_release(keyword)
200
201 CALL section_add_subsection(section, subsection)
202 CALL section_release(subsection)
203
204 CALL section_create(subsection, __location__, name="LYP", &
205 description="Uses the LYP functional", &
206 n_keywords=0, n_subsections=0, repeats=.false., &
207 citations=[lee1988])
208 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
209 description="activates the functional", &
210 lone_keyword_l_val=.true., default_l_val=.false.)
211 CALL section_add_keyword(subsection, keyword)
212 CALL keyword_release(keyword)
213 CALL keyword_create(keyword, __location__, name="scale_c", &
214 description="scales the correlation part of the functional", &
215 default_r_val=1._dp)
216 CALL section_add_keyword(subsection, keyword)
217 CALL keyword_release(keyword)
218 CALL section_add_subsection(section, subsection)
219 CALL section_release(subsection)
220
221 CALL section_create(subsection, __location__, name="PADE", &
222 description="Uses the PADE functional", &
223 n_keywords=0, n_subsections=0, repeats=.false., &
224 citations=[goedecker1996])
225 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
226 description="activates the functional", &
227 lone_keyword_l_val=.true., default_l_val=.false.)
228 CALL section_add_keyword(subsection, keyword)
229 CALL keyword_release(keyword)
230 CALL section_add_subsection(section, subsection)
231 CALL section_release(subsection)
232
233 CALL section_create(subsection, __location__, name="HCTH", &
234 description="Uses the HCTH class of functionals", &
235 n_keywords=0, n_subsections=0, repeats=.false.)
236 CALL keyword_create(keyword, __location__, name="PARAMETER_SET", &
237 description="Which version of the parameters should be used", &
238 usage="PARAMETER_SET 407", &
239 enum_c_vals=["93 ", "120", "147", "407", "HLE"], &
240 enum_i_vals=[93, 120, 147, 407, 408], &
241 default_i_val=120)
242 CALL section_add_keyword(subsection, keyword)
243 CALL keyword_release(keyword)
244 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
245 description="activates the functional", &
246 lone_keyword_l_val=.true., default_l_val=.false.)
247 CALL section_add_keyword(subsection, keyword)
248 CALL keyword_release(keyword)
249 CALL section_add_subsection(section, subsection)
250 CALL section_release(subsection)
251
252 CALL section_create(subsection, __location__, name="OPTX", &
253 description="Uses the OPTX functional", &
254 n_keywords=0, n_subsections=0, repeats=.false.)
255 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
256 description="activates the functional", &
257 lone_keyword_l_val=.true., default_l_val=.false.)
258 CALL section_add_keyword(subsection, keyword)
259 CALL keyword_release(keyword)
260 CALL keyword_create(keyword, __location__, name="scale_x", &
261 description="scales the exchange part of the functional", &
262 default_r_val=1._dp)
263 CALL section_add_keyword(subsection, keyword)
264 CALL keyword_release(keyword)
265 CALL keyword_create(keyword, __location__, name="a1", &
266 description="OPTX a1 coefficient", &
267 default_r_val=1.05151_dp)
268 CALL section_add_keyword(subsection, keyword)
269 CALL keyword_release(keyword)
270 CALL keyword_create(keyword, __location__, name="a2", &
271 description="OPTX a2 coefficient", &
272 default_r_val=1.43169_dp)
273 CALL section_add_keyword(subsection, keyword)
274 CALL keyword_release(keyword)
275 CALL keyword_create(keyword, __location__, name="gamma", &
276 description="OPTX gamma coefficient", &
277 default_r_val=0.006_dp)
278 CALL section_add_keyword(subsection, keyword)
279 CALL keyword_release(keyword)
280 CALL section_add_subsection(section, subsection)
281 CALL section_release(subsection)
282
283 CALL libxc_add_sections(section)
284
285 CALL section_create(subsection, __location__, name="CS1", &
286 description="Uses the CS1 functional", &
287 n_keywords=0, n_subsections=0, repeats=.false.)
288 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
289 description="activates the functional", &
290 lone_keyword_l_val=.true., default_l_val=.false.)
291 CALL section_add_keyword(subsection, keyword)
292 CALL keyword_release(keyword)
293 CALL section_add_subsection(section, subsection)
294 CALL section_release(subsection)
295
296 CALL section_create(subsection, __location__, name="XGGA", &
297 description="Uses one of the XGGA functionals (optimized versions of "// &
298 "some of these functionals might be available outside this section).", &
299 n_keywords=1, n_subsections=0, repeats=.false.)
300 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
301 description="activates the functional", &
302 lone_keyword_l_val=.true., default_l_val=.false.)
303 CALL section_add_keyword(subsection, keyword)
304 CALL keyword_release(keyword)
305 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
306 description="Which one of the XGGA functionals should be used", &
307 usage="FUNCTIONAL PW86X", &
308 enum_c_vals=[ &
309 "BECKE88X", &
310 "PW86X ", &
311 "PW91X ", &
312 "PBEX ", &
313 "REV_PBEX", &
314 "OPTX ", &
315 "EV93 "], &
316 enum_i_vals=[xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93], &
317 default_i_val=xgga_b88x)
318 CALL section_add_keyword(subsection, keyword)
319 CALL keyword_release(keyword)
320 CALL section_add_subsection(section, subsection)
321 CALL section_release(subsection)
322
323 CALL section_create(subsection, __location__, name="KE_GGA", &
324 description="Uses one of the KE_GGA functionals (optimized versions of "// &
325 "some of these functionals might be available outside this section). "// &
326 "These functionals are needed for the computation of the kinetic "// &
327 "energy in the Kim-Gordon method.", &
328 n_keywords=1, n_subsections=0, repeats=.false.)
329 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
330 description="activates the functional", &
331 lone_keyword_l_val=.true., default_l_val=.false.)
332 CALL section_add_keyword(subsection, keyword)
333 CALL keyword_release(keyword)
334 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
335 description="Which one of the KE_GGA functionals should be used", &
336 usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
337 enum_c_vals=["OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "], &
338 enum_i_vals=[ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe], &
339 enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
340 "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
341 "Uses Lee, Lee, and Parr functional", &
342 "Uses Perdew and Wang's 1986 functional", &
343 "Uses Perdew and Wang's 1991 functional", &
344 "Uses Lembarki and Chermette functional", &
345 "Uses Thakkar functional", &
346 "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
347 default_i_val=ke_llp)
348 CALL section_add_keyword(subsection, keyword)
349 CALL keyword_release(keyword)
350 CALL section_add_subsection(section, subsection)
351 CALL section_release(subsection)
352
353 CALL section_create(subsection, __location__, name="P86C", &
354 description="Uses the P86C functional", &
355 n_keywords=0, n_subsections=0, repeats=.false.)
356 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
357 description="activates the functional", &
358 lone_keyword_l_val=.true., default_l_val=.false.)
359 CALL section_add_keyword(subsection, keyword)
360 CALL keyword_release(keyword)
361 CALL keyword_create(keyword, __location__, name="scale_c", &
362 description="scales the correlation part of the functional", &
363 default_r_val=1._dp)
364 CALL section_add_keyword(subsection, keyword)
365 CALL keyword_release(keyword)
366 CALL section_add_subsection(section, subsection)
367 CALL section_release(subsection)
368
369 CALL section_create(subsection, __location__, name="PW92", &
370 description="Uses the PerdewWang correlation functional.", &
371 n_keywords=1, n_subsections=0, repeats=.false.)
372 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
373 description="activates the functional", &
374 lone_keyword_l_val=.true., default_l_val=.false.)
375 CALL section_add_keyword(subsection, keyword)
376 CALL keyword_release(keyword)
377 CALL keyword_create(keyword, __location__, name="SCALE", &
378 description="Scaling of the energy functional", &
379 default_r_val=1.0_dp)
380 CALL section_add_keyword(subsection, keyword)
381 CALL keyword_release(keyword)
382 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
383 description="Which one of parametrizations should be used", &
384 usage="PARAMETRIZATION DMC", &
385 enum_c_vals=[ &
386 "ORIGINAL", &
387 "DMC ", &
388 "VMC "], &
389 enum_i_vals=[c_pw92, c_pw92dmc, c_pw92vmc], &
390 default_i_val=c_pw92)
391 CALL section_add_keyword(subsection, keyword)
392 CALL keyword_release(keyword)
393 CALL section_add_subsection(section, subsection)
394 CALL section_release(subsection)
395
396 CALL section_create(subsection, __location__, name="PZ81", &
397 description="Uses the PZ functional.", &
398 n_keywords=1, n_subsections=0, repeats=.false., &
399 citations=[perdew1981, ortiz1994])
400 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
401 description="activates the functional", &
402 lone_keyword_l_val=.true., default_l_val=.false.)
403 CALL section_add_keyword(subsection, keyword)
404 CALL keyword_release(keyword)
405 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
406 description="Which one of parametrizations should be used", &
407 usage="PARAMETRIZATION DMC", &
408 enum_c_vals=[ &
409 "ORIGINAL", &
410 "DMC ", &
411 "VMC "], &
412 enum_i_vals=[c_pz, c_pzdmc, c_pzvmc], &
413 default_i_val=pz_orig)
414 CALL section_add_keyword(subsection, keyword)
415 CALL keyword_release(keyword)
416 CALL keyword_create(keyword, __location__, name="scale_c", &
417 description="scales the correlation part of the functional", &
418 default_r_val=1._dp)
419 CALL section_add_keyword(subsection, keyword)
420 CALL keyword_release(keyword)
421 CALL section_add_subsection(section, subsection)
422 CALL section_release(subsection)
423
424 CALL section_create(subsection, __location__, name="TFW", &
425 description="Uses the TFW functional", &
426 n_keywords=0, n_subsections=0, repeats=.false.)
427 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
428 description="activates the functional", &
429 lone_keyword_l_val=.true., default_l_val=.false.)
430 CALL section_add_keyword(subsection, keyword)
431 CALL keyword_release(keyword)
432 CALL section_add_subsection(section, subsection)
433 CALL section_release(subsection)
434
435 CALL section_create(subsection, __location__, name="TF", &
436 description="Uses the TF functional", &
437 n_keywords=0, n_subsections=0, repeats=.false.)
438 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
439 description="activates the functional", &
440 lone_keyword_l_val=.true., default_l_val=.false.)
441 CALL section_add_keyword(subsection, keyword)
442 CALL keyword_release(keyword)
443 CALL section_add_subsection(section, subsection)
444 CALL section_release(subsection)
445
446 CALL section_create(subsection, __location__, name="VWN", &
447 description="Uses the VWN functional", &
448 n_keywords=0, n_subsections=0, repeats=.false., &
449 citations=[vosko1980])
450 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
451 description="activates the functional", &
452 lone_keyword_l_val=.true., default_l_val=.false.)
453 CALL section_add_keyword(subsection, keyword)
454 CALL keyword_release(keyword)
455 CALL keyword_create(keyword, __location__, name="scale_c", &
456 description="scales the correlation part of the functional", &
457 default_r_val=1._dp)
458 CALL section_add_keyword(subsection, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_TYPE", &
462 description="Which version of the VWN functional should be used", &
463 usage="FUNCTIONAL_TYPE VWN5", &
464 enum_c_vals=s2a("VWN5", "VWN3"), &
465 enum_i_vals=[do_vwn5, do_vwn3], &
466 enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
467 "This version is the default in Gaussian, but not recommended. "// &
468 "Notice that it is also employed in Gaussian's default version of B3LYP"), &
469 default_i_val=do_vwn5)
470
471 CALL section_add_keyword(subsection, keyword)
472 CALL keyword_release(keyword)
473 CALL section_add_subsection(section, subsection)
474 CALL section_release(subsection)
475
476 CALL section_create(subsection, __location__, name="XALPHA", &
477 description="Uses the XALPHA (SLATER) functional.", &
478 n_keywords=1, n_subsections=0, repeats=.false.)
479 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
480 description="activates the functional", &
481 lone_keyword_l_val=.true., default_l_val=.false.)
482 CALL section_add_keyword(subsection, keyword)
483 CALL keyword_release(keyword)
484 CALL keyword_create(keyword, __location__, name="XA", &
485 description="Value of the xa parameter (this does not change the exponent, "// &
486 "just the mixing)", &
487 usage="XA 0.7", default_r_val=2._dp/3._dp)
488 CALL section_add_keyword(subsection, keyword)
489 CALL keyword_release(keyword)
490 CALL keyword_create(keyword, __location__, name="scale_x", &
491 description="scales the exchange part of the functional", &
492 default_r_val=1._dp)
493 CALL section_add_keyword(subsection, keyword)
494 CALL keyword_release(keyword)
495 CALL section_add_subsection(section, subsection)
496 CALL section_release(subsection)
497
498 CALL section_create(subsection, __location__, name="TPSS", &
499 description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
500 "In such cases, use the LIBXC version instead.", &
501 n_keywords=0, n_subsections=0, repeats=.false., &
502 citations=[tao2003])
503 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
504 description="Activates the functional", &
505 lone_keyword_l_val=.true., default_l_val=.false.)
506 CALL section_add_keyword(subsection, keyword)
507 CALL keyword_release(keyword)
508 CALL keyword_create(keyword, __location__, name="scale_x", &
509 description="scales the exchange part of the functional", &
510 default_r_val=1._dp)
511 CALL section_add_keyword(subsection, keyword)
512 CALL keyword_release(keyword)
513 CALL keyword_create(keyword, __location__, name="scale_c", &
514 description="scales the correlation part of the functional", &
515 default_r_val=1._dp)
516 CALL section_add_keyword(subsection, keyword)
517 CALL keyword_release(keyword)
518 CALL section_add_subsection(section, subsection)
519 CALL section_release(subsection)
520
521 CALL section_create(subsection, __location__, name="PBE", &
522 description="Uses the PBE functional", &
523 n_keywords=0, n_subsections=0, repeats=.false., &
524 citations=[perdew1996, zhang1998, perdew2008])
525 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
526 description="activates the functional", &
527 lone_keyword_l_val=.true., default_l_val=.false.)
528 CALL section_add_keyword(subsection, keyword)
529 CALL keyword_release(keyword)
530 CALL keyword_create(keyword, __location__, name="parametrization", &
531 description="switches between the different "// &
532 "parametrizations of the functional. "// &
533 "Note: Beta parameters used have only 5 significant digits, "// &
534 "as published. For higher precision and program comparison "// &
535 "use the LIBXC library.", &
536 enum_i_vals=[xc_pbe_orig, xc_pbe_rev, xc_pbe_sol], &
537 enum_c_vals=["ORIG ", "revPBE", "PBEsol"], &
538 enum_desc=["original PBE ", &
539 "revised PBE (revPBE) ", &
540 "PBE for solids and surfaces (PBEsol)"], &
541 default_i_val=xc_pbe_orig)
542 CALL section_add_keyword(subsection, keyword)
543 CALL keyword_release(keyword)
544 CALL keyword_create(keyword, __location__, name="scale_x", &
545 description="scales the exchange part of the functional", &
546 default_r_val=1._dp)
547 CALL section_add_keyword(subsection, keyword)
548 CALL keyword_release(keyword)
549 CALL keyword_create(keyword, __location__, name="scale_c", &
550 description="scales the correlation part of the functional", &
551 default_r_val=1._dp)
552 CALL section_add_keyword(subsection, keyword)
553 CALL keyword_release(keyword)
554 CALL section_add_subsection(section, subsection)
555 CALL section_release(subsection)
556
557 CALL create_gauxc_section(subsection)
558 CALL section_add_subsection(section, subsection)
559 CALL section_release(subsection)
560
561 CALL section_create(subsection, __location__, name="XWPBE", &
562 description="Uses the short range PBE functional", &
563 n_keywords=0, n_subsections=0, repeats=.false., &
564 citations=[heyd2004])
565 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
566 description="activates the functional", &
567 lone_keyword_l_val=.true., default_l_val=.false.)
568 CALL section_add_keyword(subsection, keyword)
569 CALL keyword_release(keyword)
570 CALL keyword_create(keyword, __location__, name="scale_x", &
571 description="scales the exchange part of the functional", &
572 default_r_val=1._dp)
573 CALL section_add_keyword(subsection, keyword)
574 CALL keyword_release(keyword)
575 CALL keyword_create(keyword, __location__, name="scale_x0", &
576 description="scales the exchange part of the original hole PBE-functional", &
577 default_r_val=0.0_dp)
578 CALL section_add_keyword(subsection, keyword)
579 CALL keyword_release(keyword)
580 CALL keyword_create(keyword, __location__, name="omega", &
581 description="screening parameter", &
582 default_r_val=1._dp)
583 CALL section_add_keyword(subsection, keyword)
584 CALL keyword_release(keyword)
585 CALL section_add_subsection(section, subsection)
586 CALL section_release(subsection)
587
588 CALL section_create(subsection, __location__, name="BECKE97", &
589 description="Uses the Becke 97 exchange correlation functional", &
590 n_keywords=0, n_subsections=0, repeats=.false., &
591 citations=[becke1997, grimme2006])
592 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
593 description="activates the functional", &
594 lone_keyword_l_val=.true., default_l_val=.false.)
595 CALL section_add_keyword(subsection, keyword)
596 CALL keyword_release(keyword)
597 CALL keyword_create(keyword, __location__, name="scale_x", &
598 description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
599 default_r_val=-1._dp)
600 CALL section_add_keyword(subsection, keyword)
601 CALL keyword_release(keyword)
602 CALL keyword_create(keyword, __location__, name="scale_c", &
603 description="scales the correlation part of the functional", &
604 default_r_val=1._dp)
605 CALL section_add_keyword(subsection, keyword)
606 CALL keyword_release(keyword)
607 CALL keyword_create(keyword, __location__, name="parametrization", &
608 description="switches between the B97 and Grimme parametrization ", &
609 enum_i_vals=[xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c], &
610 enum_c_vals=["ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "], &
611 default_i_val=xc_b97_orig)
612 CALL section_add_keyword(subsection, keyword)
613 CALL keyword_release(keyword)
614
615 CALL section_add_subsection(section, subsection)
616 CALL section_release(subsection)
617
618 CALL section_create(subsection, __location__, name="BECKE_ROUSSEL", &
619 description="Becke Roussel exchange hole model. Can be used "// &
620 "as long range correction with a truncated coulomb potential", &
621 n_keywords=0, n_subsections=0, repeats=.false., &
622 citations=[beckeroussel1989, proynov2007])
623 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
624 description="activates the functional", &
625 lone_keyword_l_val=.true., default_l_val=.false.)
626 CALL section_add_keyword(subsection, keyword)
627 CALL keyword_release(keyword)
628 CALL keyword_create(keyword, __location__, name="scale_x", &
629 description="scales the exchange part of the functional", &
630 default_r_val=1._dp)
631 CALL section_add_keyword(subsection, keyword)
632 CALL keyword_release(keyword)
633 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
634 description="Defines the cutoff radius for the truncation. "// &
635 "If put to zero, the standard full range potential will be used", &
636 usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
637 CALL section_add_keyword(subsection, keyword)
638 CALL keyword_release(keyword)
639 CALL keyword_create(keyword, __location__, name="GAMMA", &
640 description="Parameter in the exchange hole. "// &
641 "Usually this is put to 1.0 or 0.8", &
642 usage="GAMMA 0.8", default_r_val=1.0_dp)
643 CALL section_add_keyword(subsection, keyword)
644 CALL keyword_release(keyword)
645 CALL section_add_subsection(section, subsection)
646 CALL section_release(subsection)
647
648 CALL section_create(subsection, __location__, name="LDA_HOLE_T_C_LR", &
649 description="LDA exchange hole model in truncated coulomb potential", &
650 n_keywords=0, n_subsections=0, repeats=.false.)
651 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
652 description="activates the functional", &
653 lone_keyword_l_val=.true., default_l_val=.false.)
654 CALL section_add_keyword(subsection, keyword)
655 CALL keyword_release(keyword)
656 CALL keyword_create(keyword, __location__, name="SCALE_X", &
657 description="scales the exchange part of the functional", &
658 default_r_val=1._dp)
659 CALL section_add_keyword(subsection, keyword)
660 CALL keyword_release(keyword)
661 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
662 description="Defines cutoff for lower integration boundary", &
663 default_r_val=0.0_dp, unit_str="angstrom")
664 CALL section_add_keyword(subsection, keyword)
665 CALL keyword_release(keyword)
666 CALL section_add_subsection(section, subsection)
667 CALL section_release(subsection)
668
669 CALL section_create(subsection, __location__, name="PBE_HOLE_T_C_LR", &
670 description="PBE exchange hole model in trucanted coulomb potential", &
671 n_keywords=0, n_subsections=0, repeats=.false.)
672 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
673 description="activates the functional", &
674 lone_keyword_l_val=.true., default_l_val=.false.)
675 CALL section_add_keyword(subsection, keyword)
676 CALL keyword_release(keyword)
677 CALL keyword_create(keyword, __location__, name="SCALE_X", &
678 description="scales the exchange part of the functional", &
679 default_r_val=1._dp)
680 CALL section_add_keyword(subsection, keyword)
681 CALL keyword_release(keyword)
682 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
683 description="Defines cutoff for lower integration boundary", &
684 default_r_val=1.0_dp, unit_str="angstrom")
685 CALL section_add_keyword(subsection, keyword)
686 CALL keyword_release(keyword)
687 CALL section_add_subsection(section, subsection)
688 CALL section_release(subsection)
689
690 CALL section_create(subsection, __location__, name="GV09", &
691 description="Combination of three different exchange hole models", &
692 n_keywords=0, n_subsections=0, repeats=.false.)
693 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
694 description="activates the functional", &
695 lone_keyword_l_val=.true., default_l_val=.false.)
696 CALL section_add_keyword(subsection, keyword)
697 CALL keyword_release(keyword)
698 CALL keyword_create(keyword, __location__, name="SCALE_X", &
699 description="scales the exchange part of the functional", &
700 default_r_val=1._dp)
701 CALL section_add_keyword(subsection, keyword)
702 CALL keyword_release(keyword)
703 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
704 description="Defines cutoff for lower integration boundary", &
705 default_r_val=0.0_dp, unit_str="angstrom")
706 CALL section_add_keyword(subsection, keyword)
707 CALL keyword_release(keyword)
708 CALL keyword_create(keyword, __location__, name="GAMMA", &
709 description="Parameter for Becke Roussel hole", &
710 default_r_val=1.0_dp)
711 CALL section_add_keyword(subsection, keyword)
712 CALL keyword_release(keyword)
713 CALL section_add_subsection(section, subsection)
714 CALL section_release(subsection)
715
716 CALL section_create(subsection, __location__, name="BEEF", & !rk: BEEF Exchange
717 description="Uses the BEEFvdW exchange functional", &
718 n_keywords=0, n_subsections=0, repeats=.false., &
719 citations=[wellendorff2012])
720 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
721 description="activates the functional", &
722 lone_keyword_l_val=.true., default_l_val=.false.)
723 CALL section_add_keyword(subsection, keyword)
724 CALL keyword_release(keyword)
725 CALL keyword_create(keyword, __location__, name="scale_x", &
726 description="scales the exchange part of the functional", &
727 default_r_val=1._dp)
728 CALL section_add_keyword(subsection, keyword)
729 CALL keyword_release(keyword)
730 CALL section_add_subsection(section, subsection)
731 CALL section_release(subsection)
732
733 END SUBROUTINE create_xc_fun_section
734
735! **************************************************************************************************
736!> \brief creates the structure of the section needed to select an xc potential
737!> \param section the section that will be created
738!> \author thomas chassaing
739! **************************************************************************************************
740 SUBROUTINE create_xc_potential_section(section)
741 TYPE(section_type), POINTER :: section
742
743 TYPE(keyword_type), POINTER :: keyword
744 TYPE(section_type), POINTER :: subsection
745
746 cpassert(.NOT. ASSOCIATED(section))
747 CALL section_create(section, __location__, name="xc_potential", &
748 description="The xc potential to use (CAREFUL: xc potential here refers "// &
749 "to potentials that are not derived from an xc functional, but rather are "// &
750 "modelled directly. Therefore there is no consistent xc energy available. "// &
751 "To still get an energy expression, see ENERGY below", &
752 n_keywords=1, n_subsections=1, repeats=.false.)
753
754 NULLIFY (subsection, keyword)
755 CALL section_create(subsection, __location__, name="SAOP", &
756 description="Uses the SAOP potential", &
757 n_keywords=3, n_subsections=0, repeats=.true.)
758 CALL keyword_create(keyword, __location__, name="ALPHA", &
759 description="Value of the alpha parameter (default = 1.19).", &
760 usage="ALPHA 1.19", default_r_val=1.19_dp)
761 CALL section_add_keyword(subsection, keyword)
762 CALL keyword_release(keyword)
763 CALL keyword_create(keyword, __location__, name="BETA", &
764 description="Value of the beta parameter (default = 0.01).", &
765 usage="BETA 0.01", default_r_val=0.01_dp)
766 CALL section_add_keyword(subsection, keyword)
767 CALL keyword_release(keyword)
768 CALL keyword_create(keyword, __location__, name="K_RHO", &
769 description="Value of the K_rho parameter (default = 0.42).", &
770 usage="K_RHO 0.42", default_r_val=0.42_dp)
771 CALL section_add_keyword(subsection, keyword)
772 CALL keyword_release(keyword)
773 CALL section_add_subsection(section, subsection)
774 CALL section_release(subsection)
775
776 CALL keyword_create(keyword, __location__, name="ENERGY", &
777 description="How to determine the total energy.", &
778 usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
779 enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
780 enum_i_vals=[xc_pot_energy_none, &
781 xc_pot_energy_xc_functional, &
782 xc_pot_energy_xc_functional, &
783 xc_pot_energy_sum_eigenvalues, &
784 xc_pot_energy_sum_eigenvalues], &
785 default_i_val=xc_pot_energy_none)
786 CALL section_add_keyword(section, keyword)
787 CALL keyword_release(keyword)
788
789 END SUBROUTINE create_xc_potential_section
790
791! **************************************************************************************************
792!> \brief creates the structure of the section needed to select an xc kernel
793!> \param section the section that will be created
794!> \author JGH
795! **************************************************************************************************
796 SUBROUTINE create_xc_kernel_section(section)
797 TYPE(section_type), POINTER :: section
798
799 TYPE(keyword_type), POINTER :: keyword
800
801 cpassert(.NOT. ASSOCIATED(section))
802 CALL section_create(section, __location__, name="XC_KERNEL", &
803 description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
804 "to kernels that are not derived from an xc functional, but rather are "// &
805 "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
806 "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
807 n_keywords=1, n_subsections=1, repeats=.false.)
808
809 NULLIFY (keyword)
810 CALL keyword_create( &
811 keyword, __location__, name="_SECTION_PARAMETERS_", &
812 description="Selection of kernel functionals.", &
813 usage="&XC_KERNEL LDAfxc", &
814 enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
815 enum_i_vals=[fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none], &
816 enum_desc=s2a("Fxc based on LDA PADE approximation", &
817 "Fxc based on LDA functionals", &
818 "Fxc model from fit to PBE functional", &
819 "NONE"), &
820 default_i_val=fxc_none, &
821 lone_keyword_i_val=fxc_none)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824
825 CALL keyword_create(keyword, __location__, name="PARAMETER", &
826 description="List of parameters specific to the kernel function", &
827 usage="PARAMETER <REAL> .. <REAL>", &
828 type_of_var=real_t, n_var=-1)
829 CALL section_add_keyword(section, keyword)
830 CALL keyword_release(keyword)
831 CALL keyword_create(keyword, __location__, name="GAMMA", &
832 description="B97 GAMMA parameters [gx, gab, gaa]", &
833 usage="GAMMA <REAL> <REAL> <REAL>", &
834 default_r_vals=[0.004_dp, 0.006_dp, 0.2_dp], &
835 type_of_var=real_t, n_var=3)
836 CALL section_add_keyword(section, keyword)
837 CALL keyword_release(keyword)
838 CALL keyword_create(keyword, __location__, name="C_XAA", &
839 description="B97 C parameters for exchange", &
840 usage="C_XAA <REAL> <REAL> <REAL>", &
841 default_r_vals=[1.0_dp, 0.63_dp, 0.94_dp], &
842 type_of_var=real_t, n_var=3)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845 CALL keyword_create(keyword, __location__, name="C_CAB", &
846 description="B97 C parameters for same spin correlation.", &
847 usage="C_CAB <REAL> <REAL> <REAL>", &
848 default_r_vals=[1.0_dp, 0.75_dp, -4.60_dp], &
849 type_of_var=real_t, n_var=3)
850 CALL section_add_keyword(section, keyword)
851 CALL keyword_release(keyword)
852 CALL keyword_create(keyword, __location__, name="C_CAA", &
853 description="B97 C parameters for opposite spin correlation.", &
854 usage="C_CAA <REAL> <REAL> <REAL>", &
855 default_r_vals=[0.17_dp, 2.35_dp, -2.55_dp], &
856 type_of_var=real_t, n_var=3)
857 CALL section_add_keyword(section, keyword)
858 CALL keyword_release(keyword)
859 CALL keyword_create(keyword, __location__, name="SCALE_X", &
860 description="Scaling parameter for exchange kernel.", &
861 usage="SCALE_X 0.2", default_r_val=1.0_dp)
862 CALL section_add_keyword(section, keyword)
863 CALL keyword_release(keyword)
864 CALL keyword_create(keyword, __location__, name="SCALE_C", &
865 description="Scaling parameter for correlation kernel.", &
866 usage="SCALE_C 0.2", default_r_val=1.0_dp)
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 END SUBROUTINE create_xc_kernel_section
871
872! **************************************************************************************************
873!> \brief creates the structure of the section needed to select an hfx kernel
874!> \param section the section that will be created
875!> \author JGH
876! **************************************************************************************************
877 SUBROUTINE create_hfx_kernel_section(section)
878 TYPE(section_type), POINTER :: section
879
880 TYPE(keyword_type), POINTER :: keyword
881 TYPE(section_type), POINTER :: subsection
882
883 cpassert(.NOT. ASSOCIATED(section))
884 CALL section_create(section, __location__, name="HFX_KERNEL", &
885 description="The hfx kernel to use. Cannot be combined with HF section.", &
886 n_keywords=1, n_subsections=2, repeats=.false.)
887
888 NULLIFY (subsection, keyword)
889 CALL keyword_create(keyword, __location__, name="DO_HFXSR", &
890 description="Switch to use the HFXSR (short range) kernel.", &
891 usage="DO_HFXSR T/F", default_l_val=.false., &
892 lone_keyword_l_val=.true.)
893 CALL section_add_keyword(section, keyword)
894 CALL keyword_release(keyword)
895 NULLIFY (subsection, keyword)
896 CALL keyword_create(keyword, __location__, name="HFXSR_PRIMBAS", &
897 description="Default number of primitives in ADMM basis in HFXSR. "// &
898 "0 indicates the use of a contracted minimal basis. ", &
899 usage="HFXSR_PRIMBAS 3", default_i_val=0)
900 CALL section_add_keyword(section, keyword)
901 CALL keyword_release(keyword)
902
903 CALL create_hfx_section(subsection)
904 CALL section_add_subsection(section, subsection)
905 CALL section_release(subsection)
906
907 CALL section_create(subsection, __location__, name="HFXLR", &
908 description="Uses the HFXLR (long range) kernel", &
909 n_keywords=2, n_subsections=0, repeats=.false.)
910 CALL keyword_create(keyword, __location__, name="RCUT", &
911 description="Value of lower range cutoff of interaction [Bohr]", &
912 usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
913 CALL section_add_keyword(subsection, keyword)
914 CALL keyword_release(keyword)
915 CALL keyword_create(keyword, __location__, name="SCALE", &
916 description="Scaling parameter for HFX kernel.", &
917 usage="SCALE 0.25", default_r_val=1.00_dp)
918 CALL section_add_keyword(subsection, keyword)
919 CALL keyword_release(keyword)
920 CALL section_add_subsection(section, subsection)
921 CALL section_release(subsection)
922
923 END SUBROUTINE create_hfx_kernel_section
924! **************************************************************************************************
925!> \brief creates the structure of the section needed for vdW potentials
926!> \param section the section that will be created
927!> \author jgh
928! **************************************************************************************************
929 SUBROUTINE create_vdw_potential_section(section)
930 TYPE(section_type), POINTER :: section
931
932 TYPE(keyword_type), POINTER :: keyword
933 TYPE(section_type), POINTER :: newsection, print_key, subsection
934
935 cpassert(.NOT. ASSOCIATED(section))
936 CALL section_create(section, __location__, name="vdw_potential", &
937 description="This section combines all possible additional dispersion "// &
938 "corrections to the normal XC functionals. This can be more functionals "// &
939 "or simple empirical pair potentials. ", &
940 citations=[grimme2006, tran2013], &
941 n_keywords=1, n_subsections=1, repeats=.false.)
942
943 NULLIFY (subsection, keyword)
944 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
945 variants=s2a("DISPERSION_FUNCTIONAL"), &
946 description="Type of dispersion/vdW functional or potential to use", &
947 usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
948 enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
949 enum_i_vals=[xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc], &
950 enum_desc=s2a("No dispersion/van der Waals functional.", &
951 "Pair potential van der Waals density functional, "// &
952 "including Grimme's empirical DFT-D methods.", &
953 "Nonlocal van der Waals density functional; more "// &
954 "rigorous in principle, but significantly more "// &
955 "time-consuming."), &
956 default_i_val=xc_vdw_fun_none)
957 CALL section_add_keyword(section, keyword)
958 CALL keyword_release(keyword)
959
960 CALL section_create(subsection, __location__, name="PAIR_POTENTIAL", &
961 description="Information on the pair potential to calculate dispersion", &
962 n_keywords=5, n_subsections=0, repeats=.true.)
963 CALL keyword_create(keyword, __location__, name="R_CUTOFF", &
964 variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
965 description="Range of potential. The cutoff will be 2 times this value. "// &
966 "In the case of D4 it will be used for the 3-body term", &
967 usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
968 unit_str="angstrom")
969 CALL section_add_keyword(subsection, keyword)
970 CALL keyword_release(keyword)
971 CALL keyword_create(keyword, __location__, name="D4_CUTOFF", &
972 description="Range of potential. The cutoff will be 2 times this value. "// &
973 "Only used for the 2-body term of D4", &
974 usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, &
975 unit_str="angstrom")
976 CALL section_add_keyword(subsection, keyword)
977 CALL keyword_release(keyword)
978 CALL keyword_create(keyword, __location__, name="D4_CUTOFF_WIDTH", &
979 variants=["D4_2B_CUTOFF_WIDTH"], &
980 description="Width of the smooth cutoff for the 2-body term of D4. "// &
981 "A value of zero disables smoothing.", &
982 usage="D4_CUTOFF_WIDTH 0.05", default_r_val=0.05_dp, &
983 unit_str="bohr")
984 CALL section_add_keyword(subsection, keyword)
985 CALL keyword_release(keyword)
986 CALL keyword_create(keyword, __location__, name="D4_3B_CUTOFF_WIDTH", &
987 description="Width of the smooth cutoff for the 3-body term of D4. "// &
988 "A value of zero disables smoothing.", &
989 usage="D4_3B_CUTOFF_WIDTH 0.0", default_r_val=0.0_dp, &
990 unit_str="bohr")
991 CALL section_add_keyword(subsection, keyword)
992 CALL keyword_release(keyword)
993 CALL keyword_create(keyword, __location__, name="D4_CN_CUTOFF", &
994 description="Coordination number cutoff for D4", &
995 usage="D4_CN_CUTOFF 30.0", default_r_val=-1.0_dp, &
996 unit_str="angstrom")
997 CALL section_add_keyword(subsection, keyword)
998 CALL keyword_release(keyword)
999 CALL keyword_create(keyword, __location__, name="TYPE", &
1000 description="Type of potential", &
1001 citations=[grimme2006, chai2008, grimme2010, grimme2011, caldeweyher2020], &
1002 usage="TYPE (DFTD2|DFTD2(CHG)|DFTD3|DFTD3(BJ)|DFTD4)", &
1003 enum_c_vals=s2a("DFTD2", "DFTD2(CHG)", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
1004 enum_i_vals=[vdw_pairpot_dftd2, vdw_pairpot_dftd2chg, vdw_pairpot_dftd3, &
1005 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4], &
1006 enum_desc=s2a("Grimme D2 method", &
1007 "D2 with Chai-Head-Gordon damping (wB97X-D, a=6, alpha=12)", &
1008 "Grimme D3 method (zero damping)", &
1009 "Grimme D3 method (Becke-Johnson damping)", &
1010 "Grimme D4 method"), &
1011 default_i_val=vdw_pairpot_dftd3bj)
1012 CALL section_add_keyword(subsection, keyword)
1013 CALL keyword_release(keyword)
1014 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1015 description="Name of the parameter file, may include a path (not used for D4)", &
1016 usage="PARAMETER_FILE_NAME <FILENAME>", &
1017 default_lc_val="dftd3.dat")
1018 CALL section_add_keyword(subsection, keyword)
1019 CALL keyword_release(keyword)
1020 CALL keyword_create(keyword, __location__, name="REFERENCE_FUNCTIONAL", &
1021 description="Use parameters for this specific density functional. "// &
1022 "For DFTD2(CHG), use WB97X-D. "// &
1023 "For available DFT-D4 functionals and parameters see: "// &
1024 "<https://github.com/dftd4/dftd4/blob/main/src/dftd4/param.f90>. "// &
1025 "For available D3 and D3(BJ) parameters see: "// &
1026 "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
1027 "For Skala with D3(BJ), SKALA selects the B3LYP D3(BJ) parameters.", &
1028 usage="REFERENCE_FUNCTIONAL <functional>", &
1029 type_of_var=char_t)
1030 CALL section_add_keyword(subsection, keyword)
1031 CALL keyword_release(keyword)
1032 CALL keyword_create(keyword, __location__, name="D4_REFERENCE_CODE", &
1033 description="Calculate D4 correction using external library entirely. "// &
1034 "Switch off to use native reimplementation in CP2K. Note that the "// &
1035 "external library is always needed no matter if this option is "// &
1036 "triggered or not.", &
1037 usage="D4_REFERENCE_CODE", default_l_val=.true., &
1038 lone_keyword_l_val=.true.)
1039 CALL section_add_keyword(subsection, keyword)
1040 CALL keyword_release(keyword)
1041 CALL keyword_create(keyword, __location__, name="D4_DEBUG", &
1042 description="Debug output for D4 method using reference code; "// &
1043 "requires D4_REFERENCE_CODE F to work and VERBOSE_OUTPUT T to "// &
1044 "show the debugging result.", &
1045 usage="D4_DEBUG", default_l_val=.false., &
1046 lone_keyword_l_val=.true.)
1047 CALL section_add_keyword(subsection, keyword)
1048 CALL keyword_release(keyword)
1049 CALL keyword_create(keyword, __location__, name="D3_REFERENCE_CODE", &
1050 description="Use D3 damping parameters from s-dftd3 library instead of built-in values. "// &
1051 "Requires s-dftd3 library to be compiled in.", &
1052 usage="D3_REFERENCE_CODE", default_l_val=.false., &
1053 lone_keyword_l_val=.true.)
1054 CALL section_add_keyword(subsection, keyword)
1055 CALL keyword_release(keyword)
1056 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
1057 variants=["SCALING"], &
1058 description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// &
1059 " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1060 usage="SCALING 0.2", default_r_val=0._dp)
1061 CALL section_add_keyword(subsection, keyword)
1062 CALL keyword_release(keyword)
1063 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
1064 variants=["EXP_PRE"], &
1065 description="Prefactor in exponential damping factor (DFT-D2 potential). "// &
1066 "Not applicable to DFTD2(CHG).", &
1067 usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1068 CALL section_add_keyword(subsection, keyword)
1069 CALL keyword_release(keyword)
1070 CALL keyword_create(keyword, __location__, name="EPS_CN", &
1071 description="Cutoff value for coordination number function (DFT-D3 method)", &
1072 usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1073 CALL section_add_keyword(subsection, keyword)
1074 CALL keyword_release(keyword)
1075 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
1076 description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method."// &
1077 " If omitted, CP2K attempts"// &
1078 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1079 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1080 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1081 CALL section_add_keyword(subsection, keyword)
1082 CALL keyword_release(keyword)
1083 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
1084 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method."// &
1085 " If omitted, CP2K attempts"// &
1086 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1087 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1088 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1089 CALL section_add_keyword(subsection, keyword)
1090 CALL keyword_release(keyword)
1091 CALL keyword_create(keyword, __location__, name="D4_SCALING", &
1092 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method."// &
1093 " If omitted, CP2K attempts"// &
1094 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1095 usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1096 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1097 CALL section_add_keyword(subsection, keyword)
1098 CALL keyword_release(keyword)
1099 CALL keyword_create(keyword, __location__, name="CALCULATE_C9_TERM", &
1100 description="Calculate C9 terms in DFT-D3 model", &
1101 usage="CALCULATE_C9_TERM", default_l_val=.false., &
1102 lone_keyword_l_val=.true.)
1103 CALL section_add_keyword(subsection, keyword)
1104 CALL keyword_release(keyword)
1105 CALL keyword_create(keyword, __location__, name="REFERENCE_C9_TERM", &
1106 description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1107 usage="REFERENCE_C9_TERM", default_l_val=.false., &
1108 lone_keyword_l_val=.true.)
1109 CALL section_add_keyword(subsection, keyword)
1110 CALL keyword_release(keyword)
1111 CALL keyword_create(keyword, __location__, name="FACTOR_S9_TERM", &
1112 description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1113 usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1114 CALL section_add_keyword(subsection, keyword)
1115 CALL keyword_release(keyword)
1116 CALL keyword_create(keyword, __location__, name="LONG_RANGE_CORRECTION", &
1117 description="Calculate a long range correction to the DFT-D3 model."// &
1118 " WARNING: Use with care! Only for isotropic dense systems.", &
1119 usage="LONG_RANGE_CORRECTION", default_l_val=.false., &
1120 lone_keyword_l_val=.true.)
1121 CALL section_add_keyword(subsection, keyword)
1122 CALL keyword_release(keyword)
1123 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION", &
1124 description="Calculate a short-range bond correction to the DFT-D3 model", &
1125 usage="SHORT_RANGE_CORRECTION", default_l_val=.false., &
1126 lone_keyword_l_val=.true.)
1127 CALL section_add_keyword(subsection, keyword)
1128 CALL keyword_release(keyword)
1129 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1130 description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1131 "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1132 "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1133 usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=[0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp], &
1134 n_var=4, type_of_var=real_t)
1135 CALL section_add_keyword(subsection, keyword)
1136 CALL keyword_release(keyword)
1137 ! KG molecular corrections
1138 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION", &
1139 description="Calculate a intermolecular correction to the DFT-D3 model", &
1140 usage="MOLECULE_CORRECTION", default_l_val=.false., &
1141 lone_keyword_l_val=.true.)
1142 CALL section_add_keyword(subsection, keyword)
1143 CALL keyword_release(keyword)
1144 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION_C8", &
1145 description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1146 usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1147 CALL section_add_keyword(subsection, keyword)
1148 CALL keyword_release(keyword)
1149 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1150 description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1151 " Needs PRINT_DFTD section to be specified.", &
1152 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1153 lone_keyword_l_val=.true.)
1154 CALL section_add_keyword(subsection, keyword)
1155 CALL keyword_release(keyword)
1156
1157 ! Set coordination numbers by atom numbers
1158 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND", &
1159 description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1160 usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.false., &
1161 n_var=-1, type_of_var=integer_t)
1162 CALL section_add_keyword(subsection, keyword)
1163 CALL keyword_release(keyword)
1164
1165 ! Ignore selected pair interactins
1166 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND_PAIR", &
1167 description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1168 usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.true., &
1169 n_var=2, type_of_var=integer_t)
1170 CALL section_add_keyword(subsection, keyword)
1171 CALL keyword_release(keyword)
1172
1173 ! Set coordination numbers by atom kinds
1174 CALL keyword_create(keyword, __location__, name="KIND_COORDINATION_NUMBERS", &
1175 description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1176 usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.true., &
1177 n_var=-1, type_of_var=char_t)
1178 CALL section_add_keyword(subsection, keyword)
1179 CALL keyword_release(keyword)
1180 ! Set coordination numbers by atom numbers
1181 CALL keyword_create(keyword, __location__, name="ATOM_COORDINATION_NUMBERS", &
1182 description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1183 usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.true., &
1184 n_var=-1, type_of_var=char_t)
1185 CALL section_add_keyword(subsection, keyword)
1186 CALL keyword_release(keyword)
1187
1188 ! parameter specification atom by atom
1189 CALL keyword_create(keyword, __location__, name="ATOMPARM", &
1190 description="Specifies parameters for atom types (in atomic units). If "// &
1191 "not provided default parameters are used (DFT-D2).", &
1192 usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1193 repeats=.true., n_var=-1, type_of_var=char_t)
1194 CALL section_add_keyword(subsection, keyword)
1195 CALL keyword_release(keyword)
1196
1197 NULLIFY (print_key)
1198 CALL cp_print_key_section_create(print_key, __location__, "PRINT_DFTD", &
1199 description="Controls the printing of some info about DFTD contributions", &
1200 print_level=high_print_level, add_last=add_last_numeric, filename="")
1201 CALL section_add_subsection(subsection, print_key)
1202 CALL section_release(print_key)
1203
1204 NULLIFY (newsection)
1205 CALL create_eeq_control_section(newsection)
1206 CALL section_add_subsection(subsection, newsection)
1207 CALL section_release(newsection)
1208
1209 CALL section_add_subsection(section, subsection)
1210 CALL section_release(subsection)
1211
1212 ! nonlocal section
1213 NULLIFY (subsection, keyword)
1214 CALL section_create(subsection, __location__, name="NON_LOCAL", &
1215 description="Information on the non local part of dispersion functionals. "// &
1216 "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1217 n_keywords=0, n_subsections=0, repeats=.true.)
1218
1219 CALL keyword_create(keyword, __location__, name="TYPE", &
1220 description="Type of functional (the corresponding kernel data file should be selected). "// &
1221 "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1222 usage="TYPE DRSLL", &
1223 enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1224 enum_i_vals=[vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10], &
1225 enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1226 "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1227 "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1228 citations=[tran2013], &
1229 default_i_val=vdw_nl_drsll)
1230 CALL section_add_keyword(subsection, keyword)
1231 CALL keyword_release(keyword)
1232 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1233 description="Extensive output for non local functionals", &
1234 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1235 lone_keyword_l_val=.true.)
1236 CALL section_add_keyword(subsection, keyword)
1237 CALL keyword_release(keyword)
1238 CALL keyword_create(keyword, __location__, name="KERNEL_FILE_NAME", &
1239 description="Name of the kernel data file, may include a path. "// &
1240 "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1241 "rVV10_kernel_table.dat is for rVV10.", &
1242 usage="KERNEL_FILE_NAME <FILENAME>", &
1243 default_lc_val="vdW_kernel_table.dat")
1244 CALL section_add_keyword(subsection, keyword)
1245 CALL keyword_release(keyword)
1246 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1247 description="The cutoff of the FFT grid used in the calculation "// &
1248 "of the nonlocal vdW functional [Ry].", &
1249 usage="CUTOFF 300", &
1250 default_r_val=-1._dp, unit_str="Ry")
1251 CALL section_add_keyword(subsection, keyword)
1252 CALL keyword_release(keyword)
1253 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1254 description="Parameters b and C of the rVV10 functional", &
1255 usage="PARAMETERS 6.3 0.0093", &
1256 type_of_var=real_t, default_r_vals=[6.3_dp, 0.0093_dp], n_var=2)
1257 CALL section_add_keyword(subsection, keyword)
1258 CALL keyword_release(keyword)
1259 CALL keyword_create(keyword, __location__, name="SCALE", &
1260 description="Scales the energy contribution of the rVV10 functional", &
1261 usage="SCALE 1.0", &
1262 type_of_var=real_t, default_r_val=1.0_dp)
1263 CALL section_add_keyword(subsection, keyword)
1264 CALL keyword_release(keyword)
1265
1266 CALL section_add_subsection(section, subsection)
1267 CALL section_release(subsection)
1268
1269 END SUBROUTINE create_vdw_potential_section
1270
1271! **************************************************************************************************
1272!> \brief creates the structure of the section needed for gCP potentials
1273!> \param section the section that will be created
1274!> \author jgh
1275! **************************************************************************************************
1276 SUBROUTINE create_gcp_potential_section(section)
1277 TYPE(section_type), POINTER :: section
1278
1279 TYPE(keyword_type), POINTER :: keyword
1280
1281 cpassert(.NOT. ASSOCIATED(section))
1282 CALL section_create(section, __location__, name="gcp_potential", &
1283 description="This section combines geometrical counterpoise potentials."// &
1284 " This is a simple empirical pair potential to correct for BSSE. ", &
1285 citations=[kruse2012], &
1286 n_keywords=1, n_subsections=1, repeats=.false.)
1287
1288 NULLIFY (keyword)
1289 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1290 description="Name of the parameter file, may include a path", &
1291 usage="PARAMETER_FILE_NAME <FILENAME>", &
1292 default_lc_val="---")
1293 CALL section_add_keyword(section, keyword)
1294 CALL keyword_release(keyword)
1295
1296 CALL keyword_create(keyword, __location__, name="GLOBAL_PARAMETERS", &
1297 description="Global parameters of the gCP method."// &
1298 " Parameters are sigma, alpha, beta, eta from the original paper.", &
1299 usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1300 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1301 CALL section_add_keyword(section, keyword)
1302 CALL keyword_release(keyword)
1303
1304 CALL keyword_create(keyword, __location__, name="DELTA_ENERGY", &
1305 description="Specify the delta energy [Hartree] term for an atom kind", &
1306 usage="DELTA_ENERGY type value", &
1307 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["XX ", "0.0"])
1308 CALL section_add_keyword(section, keyword)
1309 CALL keyword_release(keyword)
1310
1311 CALL keyword_create(keyword, __location__, name="VERBOSE", &
1312 description="Verbose output for gCP calculation", &
1313 usage="VERBOSE logical_value", &
1314 default_l_val=.true., lone_keyword_l_val=.true.)
1315 CALL section_add_keyword(section, keyword)
1316 CALL keyword_release(keyword)
1317
1318 END SUBROUTINE create_gcp_potential_section
1319
1320! **************************************************************************************************
1321!> \brief creates the structure of the GAUXC section
1322!> \param section the section that will be created
1323!> \author fawzi
1324! **************************************************************************************************
1325 SUBROUTINE create_gauxc_section(section)
1326 TYPE(section_type), POINTER :: section
1327
1328 TYPE(keyword_type), POINTER :: keyword
1329
1330 cpassert(.NOT. ASSOCIATED(section))
1331 CALL section_create(section, __location__, name="GAUXC", &
1332 description="Use exchange-correlation functionals provided by GauXC. "// &
1333 "The current CP2K bridge uses GauXC's molecular quadrature. Periodic inputs "// &
1334 "are limited to isolated validation cells and are not compact periodic "// &
1335 "material calculations.", &
1336 n_keywords=30, n_subsections=0, repeats=.false.)
1337
1338 NULLIFY (keyword)
1339
1340 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1341 description="activates the functional", &
1342 lone_keyword_l_val=.true., default_l_val=.false.)
1343 CALL section_add_keyword(section, keyword)
1344 CALL keyword_release(keyword)
1345
1346 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
1347 description="Functional name used to create the GauXC integrator. "// &
1348 "If MODEL is set, this optional base functional defaults to PBE and "// &
1349 "does not need to be specified for MODEL SKALA inputs.", &
1350 default_c_val="PBE")
1351 CALL section_add_keyword(section, keyword)
1352 CALL keyword_release(keyword)
1353
1354 CALL keyword_create(keyword, __location__, name="MODEL", &
1355 description="GauXC Skala model name or path. Use NONE for conventional GauXC. "// &
1356 "MODEL SKALA selects the installed Skala-1.1 model when available; "// &
1357 "other Skala models are supplied as .fun files or model names. "// &
1358 "NLCC pseudopotentials are rejected by the direct molecular GauXC "// &
1359 "Skala path. Pseudopotential GAPW PAW_ONE_CENTER and the CP2K-native "// &
1360 "SKALA grid path include NLCC in their reconstructed primitive fields.", &
1361 usage="MODEL SKALA", &
1362 default_c_val="NONE")
1363 CALL section_add_keyword(section, keyword)
1364 CALL keyword_release(keyword)
1365
1366 CALL keyword_create( &
1367 keyword, __location__, name="PSEUDOPOTENTIAL_GAPW_REPRESENTATION", &
1368 description="Select the density representation used by an active GauXC model for "// &
1369 "METHOD GAPW/GAPW_XC kinds with GTH or ECP pseudopotentials. "// &
1370 "DIRECT_VALENCE treats those kinds as GPW_TYPE and evaluates the model on "// &
1371 "the direct valence density; this is the default for non-local models such "// &
1372 "as Skala. PAW_ONE_CENTER combines the smooth and all hard-minus-soft "// &
1373 "one-center primitive fields before one model evaluation, retaining all 15 pairwise "// &
1374 "spin-gradient cross terms (14 additional to the smooth-density baseline) and the "// &
1375 "non-local couplings. PAW_ONE_CENTER_SPLIT is a diagnostic that evaluates smooth, hard, "// &
1376 "and soft fields separately. CP2K_DEFAULT retains the representation selected "// &
1377 "by KIND%GPW_TYPE, basis hardness, and DFT%QS%FORCE_PAW. All-electron kinds "// &
1378 "and conventional GauXC MODEL NONE calculations are unaffected. In a mixed "// &
1379 "all-electron/pseudopotential calculation, the selector applies per kind: "// &
1380 "all-electron kinds retain their one-center reconstruction while pseudopotential "// &
1381 "kinds follow the selected representation. No mixed-system-specific input is needed.", &
1382 usage="PSEUDOPOTENTIAL_GAPW_REPRESENTATION DIRECT_VALENCE", &
1383 enum_c_vals=s2a("DIRECT_VALENCE", "PAW_ONE_CENTER", "CP2K_DEFAULT", &
1384 "PAW_ONE_CENTER_SPLIT"), &
1385 enum_i_vals=[skala_gapw_direct_valence, skala_gapw_paw_one_center, &
1386 skala_gapw_cp2k_default, skala_gapw_paw_one_center_split], &
1387 enum_desc=s2a("Use the direct pseudopotential valence density", &
1388 "Reconstruct the GAPW primitive fields before model evaluation", &
1389 "Use the representation selected by the ordinary CP2K GAPW rules", &
1390 "Diagnose the separate smooth plus hard-minus-soft energy expression"), &
1391 default_i_val=skala_gapw_direct_valence)
1392 CALL section_add_keyword(section, keyword)
1393 CALL keyword_release(keyword)
1394
1395 CALL keyword_create(keyword, __location__, name="GRID", &
1396 description="Atomic grid size for GauXC. Skala defaults to SUPERFINE "// &
1397 "unless this keyword is set explicitly.", &
1398 usage="GRID fine", &
1399 enum_c_vals=s2a("FINE", "ULTRAFINE", "SUPERFINE", "GM3", "GM5"), &
1400 enum_i_vals=[1, 2, 3, 4, 5], &
1401 enum_desc=s2a("Fine grid (default)", &
1402 "Ultra fine grid", &
1403 "Super fine grid", &
1404 "GM3 grid", &
1405 "GM5 grid"), &
1406 default_i_val=1)
1407 CALL section_add_keyword(section, keyword)
1408 CALL keyword_release(keyword)
1409
1410 CALL keyword_create(keyword, __location__, name="RADIAL_QUADRATURE", &
1411 description="Radial quadrature scheme for GauXC", &
1412 usage="RADIAL_QUADRATURE muraknowles", &
1413 enum_c_vals=s2a("MURAKNOWLES", "BECKE", "TREUTLERAHLRICHS", "MURRAYHANDYLAMING"), &
1414 enum_i_vals=[1, 2, 3, 4], &
1415 enum_desc=s2a("Mura-Knowles radial quadrature (default)", &
1416 "Becke radial quadrature", &
1417 "Treutler-Ahlrichs radial quadrature", &
1418 "Murray-Handy-Laming radial quadrature"), &
1419 default_i_val=1)
1420 CALL section_add_keyword(section, keyword)
1421 CALL keyword_release(keyword)
1422
1423 CALL keyword_create(keyword, __location__, name="PRUNING_SCHEME", &
1424 description="Pruning scheme for GauXC. Skala defaults to UNPRUNED "// &
1425 "unless this keyword is set explicitly.", &
1426 usage="PRUNING_SCHEME robust", &
1427 enum_c_vals=s2a("ROBUST", "TREUTLER", "UNPRUNED"), &
1428 enum_i_vals=[1, 2, 3], &
1429 enum_desc=s2a("Robust pruning (default)", &
1430 "Treutler pruning", &
1431 "Unpruned grid"), &
1432 default_i_val=1)
1433 CALL section_add_keyword(section, keyword)
1434 CALL keyword_release(keyword)
1435
1436 CALL keyword_create(keyword, __location__, name="BATCH_SIZE", &
1437 description="Batch size for GauXC evaluation", &
1438 usage="BATCH_SIZE 512", &
1439 default_i_val=512)
1440 CALL section_add_keyword(section, keyword)
1441 CALL keyword_release(keyword)
1442
1443 CALL keyword_create(keyword, __location__, name="DEVICE_RUNTIME_FILL_FRACTION", &
1444 description="Fraction of currently available GPU memory preallocated by "// &
1445 "a GauXC device runtime. Lower values leave more memory for Skala "// &
1446 "Torch inference; this keyword is used only with LB_EXECUTION_SPACE DEVICE.", &
1447 usage="DEVICE_RUNTIME_FILL_FRACTION 0.1", &
1448 default_r_val=0.1_dp)
1449 CALL section_add_keyword(section, keyword)
1450 CALL keyword_release(keyword)
1451
1452 CALL keyword_create(keyword, __location__, name="MODEL_ATOM_CHUNK_SIZE", &
1453 description="Atom chunk size for GauXC Skala Torch inference. "// &
1454 "A positive value evaluates the Torch model atom block by atom block; "// &
1455 "zero disables chunking; the default leaves GauXC's model-specific policy "// &
1456 "or the GAUXC_ONEDFT_ATOM_CHUNK_SIZE environment variable in control.", &
1457 usage="MODEL_ATOM_CHUNK_SIZE 3", &
1458 default_i_val=-1)
1459 CALL section_add_keyword(section, keyword)
1460 CALL keyword_release(keyword)
1461
1462 CALL keyword_create(keyword, __location__, name="PERIODIC_REFERENCE", &
1463 description="Explicitly opt into the limited isolated-cell GauXC reference "// &
1464 "path for periodic CP2K inputs. This path is restricted to Gamma-only, "// &
1465 "single-image METHOD GPW calculations with GTH pseudopotentials and uses "// &
1466 "GauXC's molecular quadrature; compact periodic materials require a "// &
1467 "dedicated periodic GauXC interface.", &
1468 usage="PERIODIC_REFERENCE T", &
1469 default_l_val=.false., lone_keyword_l_val=.true.)
1470 CALL section_add_keyword(section, keyword)
1471 CALL keyword_release(keyword)
1472
1473 CALL keyword_create(keyword, __location__, name="NATIVE_GRID", &
1474 description="Experimental CP2K-native real-space-grid path for SKALA "// &
1475 "TorchScript models. This bypasses GauXC molecular quadrature and supports "// &
1476 "isolated, partially periodic, and fully periodic METHOD GPW cells with "// &
1477 "GTH/ECP pseudopotentials and METHOD GAPW/GAPW_XC cells. GAPW with "// &
1478 "GTH/ECP pseudopotentials supports direct-valence and PAW-like one-center "// &
1479 "density representations; GAPW all-electron reconstructs the all-electron "// &
1480 "primitive fields. The current implementation is limited "// &
1481 "to a single GAUXC functional and provides energy, VXC, and experimental "// &
1482 "analytical nuclear-gradient/stress evaluations. K-point runs use CP2K's "// &
1483 "standard k-point and symmetry-reduction infrastructure; CPU k-point "// &
1484 "runs require mutually compatible BLAS, ScaLAPACK, OpenMP, and LibTorch "// &
1485 "runtimes, while CUDA evaluation is selected explicitly. "// &
1486 "Energy/VXC runs split the Torch evaluation into atom blocks by default "// &
1487 "and route dynamic features and gradients between MPI ranks. "// &
1488 "PAW-like GAPW+GTH/ECP and METHOD GAPW_XC combine selectable hard/soft "// &
1489 "primitive fields before constructing the nonlinear SKALA features. ROKS, "// &
1490 "ADMM, and non-k-point multiple-image calculations are not implemented.", &
1491 usage="NATIVE_GRID T", &
1492 default_l_val=.false., lone_keyword_l_val=.true.)
1493 CALL section_add_keyword(section, keyword)
1494 CALL keyword_release(keyword)
1495
1496 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_MODEL_FP64", &
1497 description="Promote float32 numerical state and explicit floating-point casts "// &
1498 "in the native SKALA TorchScript model to double precision. Trained parameter "// &
1499 "values are retained exactly. This improves SCF and geometry-derivative "// &
1500 "consistency for mixed-precision exports. Disable to retain the export's "// &
1501 "original numerical precision.", &
1502 usage="NATIVE_GRID_MODEL_FP64 T", &
1503 default_l_val=.true., lone_keyword_l_val=.true.)
1504 CALL section_add_keyword(section, keyword)
1505 CALL keyword_release(keyword)
1506
1507 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_USE_CUDA", &
1508 description="Evaluate the experimental CP2K-native SKALA GPW TorchScript "// &
1509 "model on CUDA when libtorch CUDA support is available. This requires a "// &
1510 "CUDA-compatible SKALA model export; MODEL SKALA first checks "// &
1511 "GAUXC_SKALA_CUDA_MODEL in this mode and otherwise falls back to "// &
1512 "SKALA_MODEL. The portable default uses CPU tensors.", &
1513 usage="NATIVE_GRID_USE_CUDA T", &
1514 default_l_val=.false., lone_keyword_l_val=.true.)
1515 CALL section_add_keyword(section, keyword)
1516 CALL keyword_release(keyword)
1517
1518 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_CUDA_DEVICE", &
1519 description="CUDA device used by the experimental CP2K-native SKALA GPW "// &
1520 "TorchScript path when NATIVE_GRID_USE_CUDA is enabled. A negative value "// &
1521 "maps the MPI-local rank to one of the CUDA devices visible to the process; "// &
1522 "CUDA exports with device-specific TorchScript constants may require a "// &
1523 "rank-local CUDA_VISIBLE_DEVICES list. A non-negative value selects that "// &
1524 "visible CUDA device explicitly.", &
1525 usage="NATIVE_GRID_CUDA_DEVICE -1", &
1526 default_i_val=-1)
1527 CALL section_add_keyword(section, keyword)
1528 CALL keyword_release(keyword)
1529
1530 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_PARTITION", &
1531 description="Atom partition used to build the experimental CP2K-native "// &
1532 "SKALA COMMON_GRID feature block. HARD assigns each native grid point to "// &
1533 "the nearest periodic atom and is intended for legacy energy/VXC-only runs. "// &
1534 "SMOOTH uses a Becke-like fuzzy-cell partition on the native grid and creates "// &
1535 "weighted atom rows. Internal atom-grid weights vanish through a smooth taper "// &
1536 "when sparse rows reach the partition cutoff. Analytical atom forces and stress "// &
1537 "include both the partition and taper derivatives in the SKALA feature response.", &
1538 usage="NATIVE_GRID_ATOM_PARTITION SMOOTH", &
1539 enum_c_vals=s2a("HARD", "SMOOTH"), &
1540 enum_i_vals=[1, 2], &
1541 enum_desc=s2a("Assign each grid point to the nearest atom", &
1542 "Use a smooth Becke-like native-grid atom partition"), &
1543 default_i_val=2)
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create( &
1548 keyword, __location__, name="NATIVE_GRID_LAYOUT", &
1549 description="Select the numerical layout for native-grid Skala irrespective of the "// &
1550 "electronic core representation. ATOM_COMPOSITE, the default, evaluates complete "// &
1551 "atom-centered radial/Lebedev blocks. GPW and pseudopotential direct-valence fields "// &
1552 "are interpolated from CP2K's plane-wave grid; GAPW primitive fields are combined "// &
1553 "before nonlinear feature construction. The matching interpolation, partition, and "// &
1554 "one-center adjoints return VXC, forces, and stress to CP2K. Mixed all-electron and "// &
1555 "pseudopotential kinds use the same syntax and are reconstructed per kind. COMMON_GRID retains "// &
1556 "evaluation on CP2K's regular real-space grid as a cutoff-sensitive reference and "// &
1557 "diagnostic layout; mixed core representations require ATOM_COMPOSITE.", &
1558 usage="NATIVE_GRID_LAYOUT ATOM_COMPOSITE", &
1559 enum_c_vals=s2a("COMMON_GRID", "ATOM_COMPOSITE"), &
1560 enum_i_vals=[skala_gapw_common_grid, skala_gapw_atom_composite_grid], &
1561 enum_desc=s2a("Evaluate on the common regular real-space grid", &
1562 "Use image-partitioned atom-centered grids"), &
1563 default_i_val=skala_gapw_atom_composite_grid)
1564 CALL section_add_keyword(section, keyword)
1565 CALL keyword_release(keyword)
1566
1567 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_DENSITY_PARTITION", &
1568 description="Hard/soft one-center primitive-field contribution used by "// &
1569 "METHOD GAPW and METHOD GAPW_XC. With PAW_ONE_CENTER, HARD_MINUS_SOFT "// &
1570 "combines smooth, hard, and soft density, gradient, and kinetic-energy-density "// &
1571 "fields before a single nonlinear SKALA evaluation. It is the default. For "// &
1572 "pseudopotential PAW/one-center GAPW this is distinct from KIND%GPW_TYPE, "// &
1573 "which uses the regular-grid valence-density approximation. "// &
1574 "HARD_ONLY, SOFT_ONLY, and NONE are diagnostic variants.", &
1575 usage="NATIVE_GRID_GAPW_DENSITY_PARTITION HARD_MINUS_SOFT", &
1576 enum_c_vals=s2a("HARD_MINUS_SOFT", "HARD_ONLY", "SOFT_ONLY", "NONE"), &
1577 enum_i_vals=[1, 2, 3, 4], &
1578 enum_desc=s2a("Use the hard-minus-soft GAPW one-center correction", &
1579 "Use only the hard one-center density", &
1580 "Use only the soft one-center density with the GAPW sign", &
1581 "Disable the GAPW one-center SKALA correction"), &
1582 default_i_val=1)
1583 CALL section_add_keyword(section, keyword)
1584 CALL keyword_release(keyword)
1585
1586 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_COMPOSITE_REFERENCE", &
1587 description="Evaluate native-grid SKALA for METHOD GAPW or GAPW_XC on "// &
1588 "rho and tau reconstructed as smooth plus hard-minus-soft before nonlinear "// &
1589 "feature construction on one common regular grid. No separate one-center "// &
1590 "SKALA energy is added. This expensive, cutoff-sensitive diagnostic is "// &
1591 "intended to validate the nonlinear hard/soft cross terms.", &
1592 usage="NATIVE_GRID_GAPW_COMPOSITE_REFERENCE T", &
1593 default_l_val=.false., lone_keyword_l_val=.true.)
1594 CALL section_add_keyword(section, keyword)
1595 CALL keyword_release(keyword)
1596
1597 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO", &
1598 description="Use direct full-ORB rho and tau collocation for the native-grid "// &
1599 "GAPW composite diagnostic. This is the variational all-electron "// &
1600 "counterpart of the reconstructed smooth plus hard-minus-soft fields and "// &
1601 "provides a reference for their common-grid adjoint.", &
1602 usage="NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO T", &
1603 default_l_val=.false., lone_keyword_l_val=.true.)
1604 CALL section_add_keyword(section, keyword)
1605 CALL keyword_release(keyword)
1606
1607 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE", &
1608 description="Replace the native smooth plus separate GAPW one-center SKALA "// &
1609 "terms by one atom-centered evaluation of smooth plus hard-minus-soft "// &
1610 "primitive fields before nonlinear feature construction. The smooth PW "// &
1611 "and one-center VXC adjoints are returned consistently. MPI ranks assemble "// &
1612 "the atom rows collectively; one communicator root evaluates the model and "// &
1613 "broadcasts the energy and feature adjoints.", &
1614 usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE T", &
1615 default_l_val=.false., lone_keyword_l_val=.true.)
1616 CALL section_add_keyword(section, keyword)
1617 CALL keyword_release(keyword)
1618
1619 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC", &
1620 description="Evaluate an energy-only GAPW diagnostic on the combined "// &
1621 "smooth plus one-center hard-minus-soft density before nonlinear SKALA "// &
1622 "feature construction. The smooth native-grid density is interpolated to "// &
1623 "the atom-centered GAPW quadrature and all atomic grids are evaluated in "// &
1624 "one model call. This single-rank diagnostic does not replace the active "// &
1625 "XC energy or potential.", &
1626 usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC T", &
1627 default_l_val=.false., lone_keyword_l_val=.true.)
1628 CALL section_add_keyword(section, keyword)
1629 CALL keyword_release(keyword)
1630
1631 CALL keyword_create(keyword, __location__, &
1632 name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS", &
1633 description="Select which one-center hard-minus-soft fields enter the "// &
1634 "atom-composite SKALA diagnostic. FULL combines rho, gradient, and tau; "// &
1635 "RHO_GRAD and TAU isolate the corresponding reconstruction; SMOOTH "// &
1636 "uses only interpolated smooth fields.", &
1637 usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS FULL", &
1638 enum_c_vals=s2a("FULL", "RHO_GRAD", "TAU", "SMOOTH"), &
1639 enum_i_vals=[1, 2, 3, 4], &
1640 enum_desc=s2a("Combine rho, gradient, and tau corrections", &
1641 "Combine only rho and gradient corrections", &
1642 "Combine only the tau correction", &
1643 "Use only interpolated smooth fields"), &
1644 default_i_val=1)
1645 CALL section_add_keyword(section, keyword)
1646 CALL keyword_release(keyword)
1647
1648 CALL keyword_create(keyword, __location__, &
1649 name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP", &
1650 description="Central finite-difference step used by the atom-composite "// &
1651 "feature-VXC diagnostic.", &
1652 usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP 3.0E-3", &
1653 default_r_val=3.0e-3_dp)
1654 CALL section_add_keyword(section, keyword)
1655 CALL keyword_release(keyword)
1656
1657 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNKS", &
1658 description="Split the experimental CP2K-native SKALA GPW TorchScript "// &
1659 "evaluation into contiguous atom blocks. MPI runs evaluate one atom block per "// &
1660 "rank, while single-rank runs can still use atom subchunks to reduce peak CUDA "// &
1661 "memory. Dynamic feature rows and VXC gradients are routed between their "// &
1662 "local grid and atom-block owner ranks. This is enabled by default; set it to "// &
1663 "false to retain the replicated global feature block. ATOM_COMPOSITE also "// &
1664 "subchunks energy, VXC, force, and stress evaluations along independent atomic "// &
1665 "blocks; COMMON_GRID analytical force and stress runs retain the full "// &
1666 "differentiable tensor graph.", &
1667 usage="NATIVE_GRID_ATOM_CHUNKS T", &
1668 default_l_val=.true., lone_keyword_l_val=.true.)
1669 CALL section_add_keyword(section, keyword)
1670 CALL keyword_release(keyword)
1671
1672 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNK_ROUTING", &
1673 description="Compatibility alias for the routed experimental CP2K-native "// &
1674 "SKALA GPW atom chunks. This implies NATIVE_GRID_ATOM_CHUNKS.", &
1675 usage="NATIVE_GRID_ATOM_CHUNK_ROUTING T", &
1676 default_l_val=.false., lone_keyword_l_val=.true.)
1677 CALL section_add_keyword(section, keyword)
1678 CALL keyword_release(keyword)
1679
1680 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS", &
1681 description="Maximum number of atom-grid rows evaluated by one TorchScript "// &
1682 "call in the experimental CP2K-native SKALA GPW atom-chunk path. A positive "// &
1683 "value splits each rank-local atom chunk into contiguous atom subchunks "// &
1684 "whose padded Torch row count stays below the limit. Atomic blocks are not "// &
1685 "divided, so one block can exceed the requested limit. Zero disables "// &
1686 "subchunking; -1 selects an automatic padded-row cap.", &
1687 usage="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS 250000", &
1688 default_i_val=-1)
1689 CALL section_add_keyword(section, keyword)
1690 CALL keyword_release(keyword)
1691
1692 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_DIAGNOSTICS", &
1693 description="Print diagnostic integrals of the CP2K-native SKALA GPW feature "// &
1694 "block, including electron count, spin moment, and summed grid weights.", &
1695 usage="NATIVE_GRID_DIAGNOSTICS T", &
1696 default_l_val=.false., lone_keyword_l_val=.true.)
1697 CALL section_add_keyword(section, keyword)
1698 CALL keyword_release(keyword)
1699
1700 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL", &
1701 description="Print a molecular XC virial diagnostic computed from GauXC "// &
1702 "nuclear gradients. This is not an analytical periodic stress tensor.", &
1703 usage="MOLECULAR_VIRIAL T", &
1704 default_l_val=.false., lone_keyword_l_val=.true.)
1705 CALL section_add_keyword(section, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL_DEBUG", &
1709 description="Check the GauXC molecular XC virial diagnostic against a "// &
1710 "finite-difference affine scaling of the molecular coordinates.", &
1711 usage="MOLECULAR_VIRIAL_DEBUG T", &
1712 default_l_val=.false., lone_keyword_l_val=.true.)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL_DEBUG_DX", &
1717 description="Dimensionless finite-difference step for MOLECULAR_VIRIAL_DEBUG.", &
1718 usage="MOLECULAR_VIRIAL_DEBUG_DX 1.0E-4", &
1719 default_r_val=1.0e-4_dp)
1720 CALL section_add_keyword(section, keyword)
1721 CALL keyword_release(keyword)
1722
1723 CALL keyword_create(keyword, __location__, name="LB_EXECUTION_SPACE", &
1724 description="Execution space for load balancer in GauXC", &
1725 usage="LB_EXECUTION_SPACE host", &
1726 enum_c_vals=s2a("HOST", "DEVICE"), &
1727 enum_i_vals=[1, 2], &
1728 enum_desc=s2a("Run on host (default)", &
1729 "Run on device"), &
1730 default_i_val=1)
1731 CALL section_add_keyword(section, keyword)
1732 CALL keyword_release(keyword)
1733
1734 CALL keyword_create(keyword, __location__, name="INT_EXECUTION_SPACE", &
1735 description="Execution space for integrator in GauXC", &
1736 usage="INT_EXECUTION_SPACE host", &
1737 enum_c_vals=s2a("HOST", "DEVICE"), &
1738 enum_i_vals=[1, 2], &
1739 enum_desc=s2a("Run on host (default)", &
1740 "Run on device"), &
1741 default_i_val=1)
1742 CALL section_add_keyword(section, keyword)
1743 CALL keyword_release(keyword)
1744
1745 CALL keyword_create(keyword, __location__, name="LWD_KERNEL", &
1746 description="Local work driver kernel used by the GauXC integrator. "// &
1747 "AUTO uses SCHEME1-CUTLASS for device SKALA when GauXC provides it "// &
1748 "and otherwise uses GauXC's default for the selected execution space. "// &
1749 "DEFAULT always uses GauXC's default. "// &
1750 "Device builds with CUTLASS support can use SCHEME1-CUTLASS to run "// &
1751 "the grouped local potential update through CUTLASS.", &
1752 usage="LWD_KERNEL AUTO", &
1753 default_c_val="AUTO")
1754 CALL section_add_keyword(section, keyword)
1755 CALL keyword_release(keyword)
1756
1757 CALL keyword_create(keyword, __location__, name="SKALA_RUNTIME", &
1758 description="MPI communicator policy for GauXC Skala. AUTO uses "// &
1759 "the force-evaluation communicator for closed-shell calculations and a "// &
1760 "rank-local replicated runtime for open-shell calculations. MPI forces the "// &
1761 "force-evaluation communicator. SELF forces the previous replicated mode.", &
1762 usage="SKALA_RUNTIME AUTO", &
1763 enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1764 enum_i_vals=[1, 2, 3], &
1765 enum_desc=s2a("Closed-shell MPI, open-shell replicated (default)", &
1766 "Use the force-evaluation MPI communicator", &
1767 "Use rank-local replicated GauXC runtimes"), &
1768 default_i_val=1)
1769 CALL section_add_keyword(section, keyword)
1770 CALL keyword_release(keyword)
1771
1772 CALL keyword_create(keyword, __location__, name="MODEL_GRADIENT_RUNTIME", &
1773 description="MPI communicator policy for GauXC Skala nuclear gradients. "// &
1774 "AUTO uses distributed analytical gradients when the GauXC PR #222 fix is "// &
1775 "verified and energy/VXC uses MPI; otherwise it retains rank-local gradients. "// &
1776 "MPI requires verified support and an MPI energy/VXC runtime. SELF forces "// &
1777 "rank-local gradients. AUTO never overrides SKALA_RUNTIME's open-shell safeguard.", &
1778 usage="MODEL_GRADIENT_RUNTIME AUTO", &
1779 enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1780 enum_i_vals=[1, 2, 3], &
1781 enum_desc=s2a("Use verified MPI gradients or safe replicated fallback (default)", &
1782 "Use the force-evaluation MPI communicator when supported", &
1783 "Use rank-local replicated gradient runtimes"), &
1784 default_i_val=1)
1785 CALL section_add_keyword(section, keyword)
1786 CALL keyword_release(keyword)
1787
1788 CALL keyword_create(keyword, __location__, name="FORCE_NUMERICAL_GRADIENT", &
1789 description="Force central finite differences for the GauXC molecular XC "// &
1790 "nuclear gradient, using a displacement of 1.0E-4 bohr at fixed AO density. "// &
1791 "Diagnostic option; costs six XC energy evaluations per atom. Does not "// &
1792 "affect NATIVE_GRID or the CP2K one-center contribution.", &
1793 usage="FORCE_NUMERICAL_GRADIENT T", &
1794 default_l_val=.false., lone_keyword_l_val=.true.)
1795 CALL section_add_keyword(section, keyword)
1796 CALL keyword_release(keyword)
1797
1798 CALL keyword_create(keyword, __location__, name="OUTPUT_PATH", &
1799 description="Optional path to an existing directory for GauXC HDF5 debug output. "// &
1800 "If set, molecule and basis set data are written as separate HDF5 files.", &
1801 usage="OUTPUT_PATH /path/to/output", &
1802 default_c_val="")
1803 CALL section_add_keyword(section, keyword)
1804 CALL keyword_release(keyword)
1805
1806 END SUBROUTINE create_gauxc_section
1807
1808! **************************************************************************************************
1809!> \brief creates the input section for the xc part
1810!> \param section the section to create
1811!> \author fawzi
1812! **************************************************************************************************
1813 SUBROUTINE create_xc_section(section)
1814 TYPE(section_type), POINTER :: section
1815
1816 INTEGER :: default_libxc_backend
1817 TYPE(keyword_type), POINTER :: keyword
1818 TYPE(section_type), POINTER :: subsection
1819
1820 cpassert(.NOT. ASSOCIATED(section))
1821 CALL section_create(section, __location__, name="xc", &
1822 description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1823 n_keywords=6, n_subsections=2, repeats=.false.)
1824
1825 NULLIFY (subsection, keyword)
1826
1827 CALL keyword_create(keyword, __location__, name="density_cutoff", &
1828 description="The cutoff on the density used by the xc calculation", &
1829 usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1830 CALL section_add_keyword(section, keyword)
1831 CALL keyword_release(keyword)
1832
1833 CALL keyword_create(keyword, __location__, name="gradient_cutoff", &
1834 description="The cutoff on the gradient of the density used by the "// &
1835 "xc calculation", &
1836 usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1837 CALL section_add_keyword(section, keyword)
1838 CALL keyword_release(keyword)
1839
1840 CALL keyword_create(keyword, __location__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1841 description="Parameter for the smoothing procedure in xc calculation", &
1842 usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp)
1843 CALL section_add_keyword(section, keyword)
1844 CALL keyword_release(keyword)
1845
1846 CALL keyword_create(keyword, __location__, name="tau_cutoff", &
1847 description="The cutoff on tau used by the xc calculation", &
1848 usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1849 CALL section_add_keyword(section, keyword)
1850 CALL keyword_release(keyword)
1851
1852 ! The GPU backend is the default on builds with a device path; HOST is the
1853 ! only option without one, and DEVICE aborts when no GPU is usable.
1854#if defined(__OFFLOAD) && !defined(__NO_OFFLOAD_LIBXC)
1855 default_libxc_backend = do_libxc_gpu
1856#else
1857 default_libxc_backend = do_libxc_cpu
1858#endif
1859 CALL keyword_create(keyword, __location__, name="LIBXC_GPU_BACKEND", &
1860 description="Runtime device/host backend selection for LibXC. "// &
1861 "DEVICE selects the GPU backend (the default on GPU "// &
1862 "builds), HOST the CPU backend. DEVICE is an error "// &
1863 "(abort) when no usable GPU is found at runtime; HOST "// &
1864 "always runs.", &
1865 usage="LIBXC_GPU_BACKEND HOST", &
1866 default_i_val=default_libxc_backend, &
1867 enum_i_vals=[do_libxc_gpu, do_libxc_cpu], &
1868 enum_c_vals=s2a("DEVICE", "HOST"), &
1869 enum_desc=s2a("LibXC GPU backend", "LibXC CPU backend"))
1870 CALL section_add_keyword(section, keyword)
1871 CALL keyword_release(keyword)
1872
1873 CALL section_create(subsection, __location__, name="xc_grid", & !FM to do
1874 description="The xc parameters used when calculating the xc on the grid", &
1875 n_keywords=6, n_subsections=0, repeats=.false.)
1876 CALL keyword_create(keyword, __location__, name="xc_smooth_rho", &
1877 description="The density smoothing used for the xc calculation", &
1878 usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1879 enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1880 enum_i_vals=[xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1881 xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1882 xc_rho_spline3_smooth])
1883 CALL section_add_keyword(subsection, keyword)
1884 CALL keyword_release(keyword)
1885
1886 CALL keyword_create(keyword, __location__, name="xc_deriv", &
1887 description="The method used to compute the derivatives", &
1888 usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1889 enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1890 "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1891 enum_i_vals=[xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1892 xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1893 xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1894 xc_deriv_collocate])
1895 CALL section_add_keyword(subsection, keyword)
1896 CALL keyword_release(keyword)
1897
1898 CALL keyword_create(keyword, __location__, name="use_finer_grid", &
1899 description="Uses a finer grid only to calculate the xc", &
1900 usage="use_finer_grid", default_l_val=.false., &
1901 lone_keyword_l_val=.true.)
1902 CALL section_add_keyword(subsection, keyword)
1903 CALL keyword_release(keyword)
1904
1905 CALL keyword_create(keyword, __location__, name="fine_grid_factor", &
1906 description="Factor by which the XC grid cutoff is increased when USE_FINER_GRID is active. "// &
1907 "This setting has no effect unless USE_FINER_GRID is enabled. The default of 4.0 preserves "// &
1908 "the historical finer XC grid. Smaller factors can reduce the finer-grid cost, but should "// &
1909 "be checked together with the regular MGRID cutoff convergence.", &
1910 usage="FINE_GRID_FACTOR 4.0", default_r_val=4.0_dp, &
1911 variants=["FINE_XC_FACTOR"])
1912 CALL section_add_keyword(subsection, keyword)
1913 CALL keyword_release(keyword)
1914
1915 CALL keyword_create(keyword, __location__, name="2ND_DERIV_ANALYTICAL", &
1916 description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1917 usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.true., &
1918 lone_keyword_l_val=.true.)
1919 CALL section_add_keyword(section, keyword)
1920 CALL keyword_release(keyword)
1921
1922 CALL keyword_create(keyword, __location__, name="3RD_DERIV_ANALYTICAL", &
1923 description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1924 usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.false., &
1925 lone_keyword_l_val=.true.)
1926 CALL section_add_keyword(section, keyword)
1927 CALL keyword_release(keyword)
1928
1929 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1930 description="Step size in terms of the first order potential for the numerical "// &
1931 "evaluation of XC derivatives", &
1932 usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1933 CALL section_add_keyword(section, keyword)
1934 CALL keyword_release(keyword)
1935
1936 CALL keyword_create(keyword, __location__, name="NSTEPS", &
1937 description="Number of steps to consider in each direction for the numerical "// &
1938 "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1939 usage="NSTEPS 4", default_i_val=3)
1940 CALL section_add_keyword(section, keyword)
1941 CALL keyword_release(keyword)
1942
1943 CALL section_add_subsection(section, subsection)
1944 CALL section_release(subsection)
1945
1946 CALL create_xc_fun_section(subsection)
1947 CALL section_add_subsection(section, subsection)
1948 CALL section_release(subsection)
1949
1950 CALL create_hfx_section(subsection)
1951 CALL section_add_subsection(section, subsection)
1952 CALL section_release(subsection)
1953
1954 CALL create_mp2_section(subsection)
1955 CALL section_add_subsection(section, subsection)
1956 CALL section_release(subsection)
1957
1958 CALL create_adiabatic_section(subsection)
1959 CALL section_add_subsection(section, subsection)
1960 CALL section_release(subsection)
1961
1962 CALL create_xc_potential_section(subsection)
1963 CALL section_add_subsection(section, subsection)
1964 CALL section_release(subsection)
1965
1966 CALL create_xc_kernel_section(subsection)
1967 CALL section_add_subsection(section, subsection)
1968 CALL section_release(subsection)
1969
1970 CALL create_hfx_kernel_section(subsection)
1971 CALL section_add_subsection(section, subsection)
1972 CALL section_release(subsection)
1973
1974 CALL create_vdw_potential_section(subsection)
1975 CALL section_add_subsection(section, subsection)
1976 CALL section_release(subsection)
1977
1978 CALL create_gcp_potential_section(subsection)
1979 CALL section_add_subsection(section, subsection)
1980 CALL section_release(subsection)
1981
1982 END SUBROUTINE create_xc_section
1983
1984! **************************************************************************************************
1985!> \brief creates the section for adiabatic hybrid functionals
1986!> \param section ...
1987!> \author Manuel Guidon
1988! **************************************************************************************************
1989 SUBROUTINE create_adiabatic_section(section)
1990 TYPE(section_type), POINTER :: section
1991
1992 TYPE(keyword_type), POINTER :: keyword
1993
1994 cpassert(.NOT. ASSOCIATED(section))
1995 CALL section_create(section, __location__, name="ADIABATIC_RESCALING", &
1996 description="Parameters for self interaction corrected hybrid functionals", &
1997 n_keywords=0, n_subsections=0, repeats=.false.)
1998 NULLIFY (keyword)
1999 CALL keyword_create( &
2000 keyword, __location__, &
2001 name="FUNCTIONAL_TYPE", &
2002 description="Which Hybrid functional should be used. "// &
2003 "(Has to be consistent with the definitions in XC and HF).", &
2004 usage="FUNCTIONAL_TYPE MCY3", &
2005 enum_c_vals=s2a("MCY3"), &
2006 enum_i_vals=[do_adiabatic_hybrid_mcy3], &
2007 enum_desc=s2a("Use MCY3 hybrid functional"), &
2008 default_i_val=do_adiabatic_hybrid_mcy3)
2009 CALL section_add_keyword(section, keyword)
2010 CALL keyword_release(keyword)
2011
2012 NULLIFY (keyword)
2013 CALL keyword_create( &
2014 keyword, __location__, &
2015 name="LAMBDA", &
2016 description="The point to be used along the adiabatic curve (0 &lt; &lambda; &lt; 1)", &
2017 usage="LAMBDA 0.71", &
2018 default_r_val=0.71_dp)
2019 CALL section_add_keyword(section, keyword)
2020 CALL keyword_release(keyword)
2021
2022 NULLIFY (keyword)
2023 CALL keyword_create( &
2024 keyword, __location__, &
2025 name="OMEGA", &
2026 description="Long-range parameter", &
2027 usage="OMEGA 0.2", &
2028 default_r_val=0.2_dp)
2029 CALL section_add_keyword(section, keyword)
2030 CALL keyword_release(keyword)
2031
2032 NULLIFY (keyword)
2033 CALL keyword_create( &
2034 keyword, __location__, &
2035 name="FUNCTIONAL_MODEL", &
2036 description="Which model for the coupling constant integration should be used. ", &
2037 usage="FUNCTIONAL_MODEL PADE", &
2038 enum_c_vals=s2a("PADE"), &
2039 enum_i_vals=[do_adiabatic_model_pade], &
2040 enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
2041 default_i_val=do_adiabatic_model_pade)
2042 CALL section_add_keyword(section, keyword)
2043 CALL keyword_release(keyword)
2044 END SUBROUTINE create_adiabatic_section
2045
2046END MODULE input_cp2k_xc
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::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::chai2008
integer, save, public chai2008
Definition bibliography.F:36
bibliography::perdew1996
integer, save, public perdew1996
Definition bibliography.F:36
bibliography::proynov2007
integer, save, public proynov2007
Definition bibliography.F:36
bibliography::heyd2004
integer, save, public heyd2004
Definition bibliography.F:36
bibliography::wellendorff2012
integer, save, public wellendorff2012
Definition bibliography.F:36
bibliography::caldeweyher2020
integer, save, public caldeweyher2020
Definition bibliography.F:36
bibliography::grimme2006
integer, save, public grimme2006
Definition bibliography.F:36
bibliography::becke1997
integer, save, public becke1997
Definition bibliography.F:36
bibliography::perdew2008
integer, save, public perdew2008
Definition bibliography.F:36
bibliography::vosko1980
integer, save, public vosko1980
Definition bibliography.F:36
bibliography::beckeroussel1989
integer, save, public beckeroussel1989
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::tao2003
integer, save, public tao2003
Definition bibliography.F:36
bibliography::tran2013
integer, save, public tran2013
Definition bibliography.F:36
bibliography::ortiz1994
integer, save, public ortiz1994
Definition bibliography.F:36
bibliography::lee1988
integer, save, public lee1988
Definition bibliography.F:36
bibliography::grimme2011
integer, save, public grimme2011
Definition bibliography.F:36
bibliography::kruse2012
integer, save, public kruse2012
Definition bibliography.F:36
bibliography::grimme2010
integer, save, public grimme2010
Definition bibliography.F:36
bibliography::becke1988
integer, save, public becke1988
Definition bibliography.F:36
bibliography::zhang1998
integer, save, public zhang1998
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::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, do_backup)
creates a print_key section
Definition cp_output_handling.F:146
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:77
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:74
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
eeq_input::create_eeq_control_section
subroutine, public create_eeq_control_section(section)
...
Definition eeq_input.F:51
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:605
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:605
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:605
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:657
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:649
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:605
input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:618
input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:618
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:652
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:605
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:884
input_constants::do_libxc_gpu
integer, parameter, public do_libxc_gpu
Definition input_constants.F:998
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:649
input_constants::vdw_pairpot_dftd2chg
integer, parameter, public vdw_pairpot_dftd2chg
Definition input_constants.F:652
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:605
input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:618
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:652
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:605
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:605
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:605
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:657
input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:677
input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:677
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:887
input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:677
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:657
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:176
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:652
input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:618
input_constants::do_libxc_cpu
integer, parameter, public do_libxc_cpu
Definition input_constants.F:998
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:649
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:605
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:605
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:652
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:605
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:176
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::create_hfx_section
subroutine, public create_hfx_section(section)
creates the input section for the hf part
Definition input_cp2k_hfx.F:59
input_cp2k_mp2
input section for MP2
Definition input_cp2k_mp2.F:14
input_cp2k_mp2::create_mp2_section
subroutine, public create_mp2_section(section)
creates the input section for the mp2 part
Definition input_cp2k_mp2.F:81
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1814
input_cp2k_xc::create_xc_fun_section
subroutine, public create_xc_fun_section(section)
creates the structure of the section needed to select the xc functional
Definition input_cp2k_xc.F:77
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_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
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::xc_deriv_spline2_smooth
integer, parameter, public xc_deriv_spline2_smooth
Definition xc_input_constants.F:14
xc_input_constants::xc_rho_spline2_smooth
integer, parameter, public xc_rho_spline2_smooth
Definition xc_input_constants.F:23
xc_input_constants::c_pw92
integer, parameter, public c_pw92
Definition xc_input_constants.F:59
xc_input_constants::ke_ol1
integer, parameter, public ke_ol1
Definition xc_input_constants.F:76
xc_input_constants::xc_deriv_collocate
integer, parameter, public xc_deriv_collocate
Definition xc_input_constants.F:14
xc_input_constants::ke_ol2
integer, parameter, public ke_ol2
Definition xc_input_constants.F:76
xc_input_constants::xc_rho_spline3_smooth
integer, parameter, public xc_rho_spline3_smooth
Definition xc_input_constants.F:23
xc_input_constants::xc_deriv_nn10_smooth
integer, parameter, public xc_deriv_nn10_smooth
Definition xc_input_constants.F:14
xc_input_constants::skala_gapw_atom_composite_grid
integer, parameter, public skala_gapw_atom_composite_grid
Definition xc_input_constants.F:34
xc_input_constants::xc_pbe_orig
integer, parameter, public xc_pbe_orig
Definition xc_input_constants.F:41
xc_input_constants::xc_deriv_pw
integer, parameter, public xc_deriv_pw
Definition xc_input_constants.F:14
xc_input_constants::xc_pbe_rev
integer, parameter, public xc_pbe_rev
Definition xc_input_constants.F:41
xc_input_constants::xgga_opt
integer, parameter, public xgga_opt
Definition xc_input_constants.F:45
xc_input_constants::xc_b97_mardirossian
integer, parameter, public xc_b97_mardirossian
Definition xc_input_constants.F:96
xc_input_constants::xc_b97_orig
integer, parameter, public xc_b97_orig
Definition xc_input_constants.F:96
xc_input_constants::do_vwn5
integer, parameter, public do_vwn5
Definition xc_input_constants.F:38
xc_input_constants::xgga_revpbe
integer, parameter, public xgga_revpbe
Definition xc_input_constants.F:45
xc_input_constants::ke_pw91
integer, parameter, public ke_pw91
Definition xc_input_constants.F:76
xc_input_constants::ke_pbe
integer, parameter, public ke_pbe
Definition xc_input_constants.F:76
xc_input_constants::skala_gapw_direct_valence
integer, parameter, public skala_gapw_direct_valence
Definition xc_input_constants.F:29
xc_input_constants::skala_gapw_paw_one_center
integer, parameter, public skala_gapw_paw_one_center
Definition xc_input_constants.F:29
xc_input_constants::xgga_pw86
integer, parameter, public xgga_pw86
Definition xc_input_constants.F:45
xc_input_constants::c_pz
integer, parameter, public c_pz
Definition xc_input_constants.F:59
xc_input_constants::c_pw92vmc
integer, parameter, public c_pw92vmc
Definition xc_input_constants.F:59
xc_input_constants::xc_deriv_spline2
integer, parameter, public xc_deriv_spline2
Definition xc_input_constants.F:14
xc_input_constants::pz_orig
integer, parameter, public pz_orig
Definition xc_input_constants.F:92
xc_input_constants::xc_rho_nn10
integer, parameter, public xc_rho_nn10
Definition xc_input_constants.F:23
xc_input_constants::ke_pw86
integer, parameter, public ke_pw86
Definition xc_input_constants.F:76
xc_input_constants::xgga_pw91
integer, parameter, public xgga_pw91
Definition xc_input_constants.F:45
xc_input_constants::xc_deriv_nn50_smooth
integer, parameter, public xc_deriv_nn50_smooth
Definition xc_input_constants.F:14
xc_input_constants::xc_b97_grimme
integer, parameter, public xc_b97_grimme
Definition xc_input_constants.F:96
xc_input_constants::xc_deriv_spline3
integer, parameter, public xc_deriv_spline3
Definition xc_input_constants.F:14
xc_input_constants::c_pzvmc
integer, parameter, public c_pzvmc
Definition xc_input_constants.F:59
xc_input_constants::skala_gapw_common_grid
integer, parameter, public skala_gapw_common_grid
Definition xc_input_constants.F:34
xc_input_constants::xc_pbe_sol
integer, parameter, public xc_pbe_sol
Definition xc_input_constants.F:41
xc_input_constants::xc_rho_nn50
integer, parameter, public xc_rho_nn50
Definition xc_input_constants.F:23
xc_input_constants::ke_lc
integer, parameter, public ke_lc
Definition xc_input_constants.F:76
xc_input_constants::xgga_ev93
integer, parameter, public xgga_ev93
Definition xc_input_constants.F:45
xc_input_constants::xalpha
integer, parameter, public xalpha
Definition xc_input_constants.F:45
xc_input_constants::ke_llp
integer, parameter, public ke_llp
Definition xc_input_constants.F:76
xc_input_constants::xc_deriv_spline3_smooth
integer, parameter, public xc_deriv_spline3_smooth
Definition xc_input_constants.F:14
xc_input_constants::skala_gapw_cp2k_default
integer, parameter, public skala_gapw_cp2k_default
Definition xc_input_constants.F:29
xc_input_constants::xc_b97_3c
integer, parameter, public xc_b97_3c
Definition xc_input_constants.F:96
xc_input_constants::ke_t92
integer, parameter, public ke_t92
Definition xc_input_constants.F:76
xc_input_constants::xgga_pbex
integer, parameter, public xgga_pbex
Definition xc_input_constants.F:45
xc_input_constants::c_pw92dmc
integer, parameter, public c_pw92dmc
Definition xc_input_constants.F:59
xc_input_constants::skala_gapw_paw_one_center_split
integer, parameter, public skala_gapw_paw_one_center_split
Definition xc_input_constants.F:29
xc_input_constants::do_vwn3
integer, parameter, public do_vwn3
Definition xc_input_constants.F:38
xc_input_constants::xgga_b88x
integer, parameter, public xgga_b88x
Definition xc_input_constants.F:45
xc_input_constants::c_pzdmc
integer, parameter, public c_pzdmc
Definition xc_input_constants.F:59
xc_input_constants::xc_rho_no_smooth
integer, parameter, public xc_rho_no_smooth
Definition xc_input_constants.F:23
xc_libxc
calculates a functional from libxc and its derivatives
Definition xc_libxc.F:29
xc_libxc::libxc_add_sections
subroutine, public libxc_add_sections(section)
...
Definition xc_libxc.F:267
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102