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