(git:9aade48)
Loading...
Searching...
No Matches
input_cp2k_xc.F
Go to the documentation of this file.
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, xalpha, xc_b97_3c, &
49 xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_deriv_collocate, xc_deriv_nn10_smooth, &
50 xc_deriv_nn50_smooth, xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, &
51 xc_deriv_spline3, xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, &
52 xc_rho_nn10, xc_rho_nn50, xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
53 xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
54 USE xc_libxc, ONLY: libxc_add_sections
55#include "./base/base_uses.f90"
56
57 IMPLICIT NONE
58 PRIVATE
59
60 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
62
63 PUBLIC :: create_xc_section, create_xc_fun_section
64
65CONTAINS
66
67! **************************************************************************************************
68!> \brief creates the structure of the section needed to select the xc functional
69!> \param section the section that will be created
70!> \author fawzi
71! **************************************************************************************************
72 SUBROUTINE create_xc_fun_section(section)
73 TYPE(section_type), POINTER :: section
74
75 TYPE(keyword_type), POINTER :: keyword
76 TYPE(section_type), POINTER :: subsection
77
78 cpassert(.NOT. ASSOCIATED(section))
79 CALL section_create(section, __location__, name="xc_functional", &
80 description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// &
81 "parameters and potential types have to be specified in the HF section except from a few "// &
82 "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// &
83 "automatically not even for LibXC functionals.", &
84 n_keywords=0, n_subsections=4, repeats=.false., &
85 citations=[ortiz1994, becke1988, perdew1996, zhang1998, lee1988, &
86 heyd2004, vosko1980, goedecker1996, perdew1981, &
87 tao2003, wellendorff2012])
88
89 NULLIFY (subsection, keyword)
90 CALL keyword_create( &
91 keyword, __location__, name="_SECTION_PARAMETERS_", &
92 description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// &
93 "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// &
94 "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// &
95 "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", &
96 usage="&xc_functional BLYP", &
97 enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
98 "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
99 enum_i_vals=[xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
100 xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none], &
101 enum_desc=s2a("B3LYP", &
102 "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
103 "BLYP", "BP", "PADE", "Alias for PADE", &
104 "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
105 "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
106 "BEEFVDW", "NO_SHORTCUT", "NONE"), &
107 default_i_val=xc_funct_no_shortcut, &
108 lone_keyword_i_val=xc_funct_no_shortcut)
109 CALL section_add_keyword(section, keyword)
110 CALL keyword_release(keyword)
111
112 CALL section_create(subsection, __location__, name="BECKE88", &
113 description="Uses the Becke 88 exchange functional", &
114 n_keywords=0, n_subsections=0, repeats=.false., &
115 citations=[becke1988])
116 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
117 description="activates the functional", &
118 lone_keyword_l_val=.true., default_l_val=.false.)
119 CALL section_add_keyword(subsection, keyword)
120 CALL keyword_release(keyword)
121 CALL keyword_create( &
122 keyword, __location__, name="scale_x", &
123 description="scales the exchange part of the functional", &
124 default_r_val=1._dp)
125 CALL section_add_keyword(subsection, keyword)
126 CALL keyword_release(keyword)
127
128 CALL section_add_subsection(section, subsection)
129 CALL section_release(subsection)
130
131 CALL section_create(subsection, __location__, name="LYP_ADIABATIC", &
132 description="Uses the LYP correlation functional in an adiabatic fashion", &
133 n_keywords=0, n_subsections=0, repeats=.false., &
134 citations=[lee1988])
135 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
136 description="activates the functional", &
137 lone_keyword_l_val=.true., default_l_val=.false.)
138 CALL section_add_keyword(subsection, keyword)
139 CALL keyword_release(keyword)
140 CALL keyword_create(keyword, __location__, name="LAMBDA", &
141 description="Defines the parameter of the adiabatic curve.", &
142 default_r_val=1._dp)
143 CALL section_add_keyword(subsection, keyword)
144 CALL keyword_release(keyword)
145
146 CALL section_add_subsection(section, subsection)
147 CALL section_release(subsection)
148
149 CALL section_create(subsection, __location__, name="BECKE88_LR_ADIABATIC", &
150 description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
151 n_keywords=0, n_subsections=0, repeats=.false., &
152 citations=[becke1988])
153 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
154 description="activates the functional", &
155 lone_keyword_l_val=.true., default_l_val=.false.)
156 CALL section_add_keyword(subsection, keyword)
157 CALL keyword_release(keyword)
158 CALL keyword_create(keyword, __location__, name="scale_x", &
159 description="scales the exchange part of the functional", &
160 default_r_val=1._dp)
161 CALL section_add_keyword(subsection, keyword)
162 CALL keyword_release(keyword)
163 CALL keyword_create(keyword, __location__, name="OMEGA", &
164 description="Potential parameter in erf(omega*r)/r", &
165 default_r_val=1._dp)
166 CALL section_add_keyword(subsection, keyword)
167 CALL keyword_release(keyword)
168 CALL keyword_create(keyword, __location__, name="LAMBDA", &
169 description="Defines the parameter of the adiabatic curve", &
170 default_r_val=1._dp)
171 CALL section_add_keyword(subsection, keyword)
172 CALL keyword_release(keyword)
173
174 CALL section_add_subsection(section, subsection)
175 CALL section_release(subsection)
176
177 CALL section_create(subsection, __location__, name="BECKE88_LR", &
178 description="Uses the Becke 88 longrange exchange functional", &
179 n_keywords=0, n_subsections=0, repeats=.false., &
180 citations=[becke1988])
181 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
182 description="activates the functional", &
183 lone_keyword_l_val=.true., default_l_val=.false.)
184 CALL section_add_keyword(subsection, keyword)
185 CALL keyword_release(keyword)
186 CALL keyword_create(keyword, __location__, name="scale_x", &
187 description="scales the exchange part of the functional", &
188 default_r_val=1._dp)
189 CALL section_add_keyword(subsection, keyword)
190 CALL keyword_release(keyword)
191 CALL keyword_create(keyword, __location__, name="OMEGA", &
192 description="Potential parameter in erf(omega*r)/r", &
193 default_r_val=1._dp)
194 CALL section_add_keyword(subsection, keyword)
195 CALL keyword_release(keyword)
196
197 CALL section_add_subsection(section, subsection)
198 CALL section_release(subsection)
199
200 CALL section_create(subsection, __location__, name="LYP", &
201 description="Uses the LYP functional", &
202 n_keywords=0, n_subsections=0, repeats=.false., &
203 citations=[lee1988])
204 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
205 description="activates the functional", &
206 lone_keyword_l_val=.true., default_l_val=.false.)
207 CALL section_add_keyword(subsection, keyword)
208 CALL keyword_release(keyword)
209 CALL keyword_create(keyword, __location__, name="scale_c", &
210 description="scales the correlation part of the functional", &
211 default_r_val=1._dp)
212 CALL section_add_keyword(subsection, keyword)
213 CALL keyword_release(keyword)
214 CALL section_add_subsection(section, subsection)
215 CALL section_release(subsection)
216
217 CALL section_create(subsection, __location__, name="PADE", &
218 description="Uses the PADE functional", &
219 n_keywords=0, n_subsections=0, repeats=.false., &
220 citations=[goedecker1996])
221 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
222 description="activates the functional", &
223 lone_keyword_l_val=.true., default_l_val=.false.)
224 CALL section_add_keyword(subsection, keyword)
225 CALL keyword_release(keyword)
226 CALL section_add_subsection(section, subsection)
227 CALL section_release(subsection)
228
229 CALL section_create(subsection, __location__, name="HCTH", &
230 description="Uses the HCTH class of functionals", &
231 n_keywords=0, n_subsections=0, repeats=.false.)
232 CALL keyword_create(keyword, __location__, name="PARAMETER_SET", &
233 description="Which version of the parameters should be used", &
234 usage="PARAMETER_SET 407", &
235 enum_c_vals=["93 ", "120", "147", "407", "HLE"], &
236 enum_i_vals=[93, 120, 147, 407, 408], &
237 default_i_val=120)
238 CALL section_add_keyword(subsection, keyword)
239 CALL keyword_release(keyword)
240 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
241 description="activates the functional", &
242 lone_keyword_l_val=.true., default_l_val=.false.)
243 CALL section_add_keyword(subsection, keyword)
244 CALL keyword_release(keyword)
245 CALL section_add_subsection(section, subsection)
246 CALL section_release(subsection)
247
248 CALL section_create(subsection, __location__, name="OPTX", &
249 description="Uses the OPTX functional", &
250 n_keywords=0, n_subsections=0, repeats=.false.)
251 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
252 description="activates the functional", &
253 lone_keyword_l_val=.true., default_l_val=.false.)
254 CALL section_add_keyword(subsection, keyword)
255 CALL keyword_release(keyword)
256 CALL keyword_create(keyword, __location__, name="scale_x", &
257 description="scales the exchange part of the functional", &
258 default_r_val=1._dp)
259 CALL section_add_keyword(subsection, keyword)
260 CALL keyword_release(keyword)
261 CALL keyword_create(keyword, __location__, name="a1", &
262 description="OPTX a1 coefficient", &
263 default_r_val=1.05151_dp)
264 CALL section_add_keyword(subsection, keyword)
265 CALL keyword_release(keyword)
266 CALL keyword_create(keyword, __location__, name="a2", &
267 description="OPTX a2 coefficient", &
268 default_r_val=1.43169_dp)
269 CALL section_add_keyword(subsection, keyword)
270 CALL keyword_release(keyword)
271 CALL keyword_create(keyword, __location__, name="gamma", &
272 description="OPTX gamma coefficient", &
273 default_r_val=0.006_dp)
274 CALL section_add_keyword(subsection, keyword)
275 CALL keyword_release(keyword)
276 CALL section_add_subsection(section, subsection)
277 CALL section_release(subsection)
278
279 CALL libxc_add_sections(section)
280
281 CALL section_create(subsection, __location__, name="CS1", &
282 description="Uses the CS1 functional", &
283 n_keywords=0, n_subsections=0, repeats=.false.)
284 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
285 description="activates the functional", &
286 lone_keyword_l_val=.true., default_l_val=.false.)
287 CALL section_add_keyword(subsection, keyword)
288 CALL keyword_release(keyword)
289 CALL section_add_subsection(section, subsection)
290 CALL section_release(subsection)
291
292 CALL section_create(subsection, __location__, name="XGGA", &
293 description="Uses one of the XGGA functionals (optimized versions of "// &
294 "some of these functionals might be available outside this section).", &
295 n_keywords=1, n_subsections=0, repeats=.false.)
296 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
297 description="activates the functional", &
298 lone_keyword_l_val=.true., default_l_val=.false.)
299 CALL section_add_keyword(subsection, keyword)
300 CALL keyword_release(keyword)
301 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
302 description="Which one of the XGGA functionals should be used", &
303 usage="FUNCTIONAL PW86X", &
304 enum_c_vals=[ &
305 "BECKE88X", &
306 "PW86X ", &
307 "PW91X ", &
308 "PBEX ", &
309 "REV_PBEX", &
310 "OPTX ", &
311 "EV93 "], &
312 enum_i_vals=[xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93], &
313 default_i_val=xgga_b88x)
314 CALL section_add_keyword(subsection, keyword)
315 CALL keyword_release(keyword)
316 CALL section_add_subsection(section, subsection)
317 CALL section_release(subsection)
318
319 CALL section_create(subsection, __location__, name="KE_GGA", &
320 description="Uses one of the KE_GGA functionals (optimized versions of "// &
321 "some of these functionals might be available outside this section). "// &
322 "These functionals are needed for the computation of the kinetic "// &
323 "energy in the Kim-Gordon method.", &
324 n_keywords=1, n_subsections=0, repeats=.false.)
325 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
326 description="activates the functional", &
327 lone_keyword_l_val=.true., default_l_val=.false.)
328 CALL section_add_keyword(subsection, keyword)
329 CALL keyword_release(keyword)
330 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
331 description="Which one of the KE_GGA functionals should be used", &
332 usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
333 enum_c_vals=["OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "], &
334 enum_i_vals=[ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe], &
335 enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
336 "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
337 "Uses Lee, Lee, and Parr functional", &
338 "Uses Perdew and Wang's 1986 functional", &
339 "Uses Perdew and Wang's 1991 functional", &
340 "Uses Lembarki and Chermette functional", &
341 "Uses Thakkar functional", &
342 "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
343 default_i_val=ke_llp)
344 CALL section_add_keyword(subsection, keyword)
345 CALL keyword_release(keyword)
346 CALL section_add_subsection(section, subsection)
347 CALL section_release(subsection)
348
349 CALL section_create(subsection, __location__, name="P86C", &
350 description="Uses the P86C functional", &
351 n_keywords=0, n_subsections=0, repeats=.false.)
352 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
353 description="activates the functional", &
354 lone_keyword_l_val=.true., default_l_val=.false.)
355 CALL section_add_keyword(subsection, keyword)
356 CALL keyword_release(keyword)
357 CALL keyword_create(keyword, __location__, name="scale_c", &
358 description="scales the correlation part of the functional", &
359 default_r_val=1._dp)
360 CALL section_add_keyword(subsection, keyword)
361 CALL keyword_release(keyword)
362 CALL section_add_subsection(section, subsection)
363 CALL section_release(subsection)
364
365 CALL section_create(subsection, __location__, name="PW92", &
366 description="Uses the PerdewWang correlation functional.", &
367 n_keywords=1, n_subsections=0, repeats=.false.)
368 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
369 description="activates the functional", &
370 lone_keyword_l_val=.true., default_l_val=.false.)
371 CALL section_add_keyword(subsection, keyword)
372 CALL keyword_release(keyword)
373 CALL keyword_create(keyword, __location__, name="SCALE", &
374 description="Scaling of the energy functional", &
375 default_r_val=1.0_dp)
376 CALL section_add_keyword(subsection, keyword)
377 CALL keyword_release(keyword)
378 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
379 description="Which one of parametrizations should be used", &
380 usage="PARAMETRIZATION DMC", &
381 enum_c_vals=[ &
382 "ORIGINAL", &
383 "DMC ", &
384 "VMC "], &
385 enum_i_vals=[c_pw92, c_pw92dmc, c_pw92vmc], &
386 default_i_val=c_pw92)
387 CALL section_add_keyword(subsection, keyword)
388 CALL keyword_release(keyword)
389 CALL section_add_subsection(section, subsection)
390 CALL section_release(subsection)
391
392 CALL section_create(subsection, __location__, name="PZ81", &
393 description="Uses the PZ functional.", &
394 n_keywords=1, n_subsections=0, repeats=.false., &
395 citations=[perdew1981, ortiz1994])
396 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
397 description="activates the functional", &
398 lone_keyword_l_val=.true., default_l_val=.false.)
399 CALL section_add_keyword(subsection, keyword)
400 CALL keyword_release(keyword)
401 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
402 description="Which one of parametrizations should be used", &
403 usage="PARAMETRIZATION DMC", &
404 enum_c_vals=[ &
405 "ORIGINAL", &
406 "DMC ", &
407 "VMC "], &
408 enum_i_vals=[c_pz, c_pzdmc, c_pzvmc], &
409 default_i_val=pz_orig)
410 CALL section_add_keyword(subsection, keyword)
411 CALL keyword_release(keyword)
412 CALL keyword_create(keyword, __location__, name="scale_c", &
413 description="scales the correlation part of the functional", &
414 default_r_val=1._dp)
415 CALL section_add_keyword(subsection, keyword)
416 CALL keyword_release(keyword)
417 CALL section_add_subsection(section, subsection)
418 CALL section_release(subsection)
419
420 CALL section_create(subsection, __location__, name="TFW", &
421 description="Uses the TFW functional", &
422 n_keywords=0, n_subsections=0, repeats=.false.)
423 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
424 description="activates the functional", &
425 lone_keyword_l_val=.true., default_l_val=.false.)
426 CALL section_add_keyword(subsection, keyword)
427 CALL keyword_release(keyword)
428 CALL section_add_subsection(section, subsection)
429 CALL section_release(subsection)
430
431 CALL section_create(subsection, __location__, name="TF", &
432 description="Uses the TF functional", &
433 n_keywords=0, n_subsections=0, repeats=.false.)
434 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
435 description="activates the functional", &
436 lone_keyword_l_val=.true., default_l_val=.false.)
437 CALL section_add_keyword(subsection, keyword)
438 CALL keyword_release(keyword)
439 CALL section_add_subsection(section, subsection)
440 CALL section_release(subsection)
441
442 CALL section_create(subsection, __location__, name="VWN", &
443 description="Uses the VWN functional", &
444 n_keywords=0, n_subsections=0, repeats=.false., &
445 citations=[vosko1980])
446 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
447 description="activates the functional", &
448 lone_keyword_l_val=.true., default_l_val=.false.)
449 CALL section_add_keyword(subsection, keyword)
450 CALL keyword_release(keyword)
451 CALL keyword_create(keyword, __location__, name="scale_c", &
452 description="scales the correlation part of the functional", &
453 default_r_val=1._dp)
454 CALL section_add_keyword(subsection, keyword)
455 CALL keyword_release(keyword)
456
457 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_TYPE", &
458 description="Which version of the VWN functional should be used", &
459 usage="FUNCTIONAL_TYPE VWN5", &
460 enum_c_vals=s2a("VWN5", "VWN3"), &
461 enum_i_vals=[do_vwn5, do_vwn3], &
462 enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
463 "This version is the default in Gaussian, but not recommended. "// &
464 "Notice that it is also employed in Gaussian's default version of B3LYP"), &
465 default_i_val=do_vwn5)
466
467 CALL section_add_keyword(subsection, keyword)
468 CALL keyword_release(keyword)
469 CALL section_add_subsection(section, subsection)
470 CALL section_release(subsection)
471
472 CALL section_create(subsection, __location__, name="XALPHA", &
473 description="Uses the XALPHA (SLATER) functional.", &
474 n_keywords=1, n_subsections=0, repeats=.false.)
475 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
476 description="activates the functional", &
477 lone_keyword_l_val=.true., default_l_val=.false.)
478 CALL section_add_keyword(subsection, keyword)
479 CALL keyword_release(keyword)
480 CALL keyword_create(keyword, __location__, name="XA", &
481 description="Value of the xa parameter (this does not change the exponent, "// &
482 "just the mixing)", &
483 usage="XA 0.7", default_r_val=2._dp/3._dp)
484 CALL section_add_keyword(subsection, keyword)
485 CALL keyword_release(keyword)
486 CALL keyword_create(keyword, __location__, name="scale_x", &
487 description="scales the exchange part of the functional", &
488 default_r_val=1._dp)
489 CALL section_add_keyword(subsection, keyword)
490 CALL keyword_release(keyword)
491 CALL section_add_subsection(section, subsection)
492 CALL section_release(subsection)
493
494 CALL section_create(subsection, __location__, name="TPSS", &
495 description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
496 "In such cases, use the LIBXC version instead.", &
497 n_keywords=0, n_subsections=0, repeats=.false., &
498 citations=[tao2003])
499 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
500 description="Activates the functional", &
501 lone_keyword_l_val=.true., default_l_val=.false.)
502 CALL section_add_keyword(subsection, keyword)
503 CALL keyword_release(keyword)
504 CALL keyword_create(keyword, __location__, name="scale_x", &
505 description="scales the exchange part of the functional", &
506 default_r_val=1._dp)
507 CALL section_add_keyword(subsection, keyword)
508 CALL keyword_release(keyword)
509 CALL keyword_create(keyword, __location__, name="scale_c", &
510 description="scales the correlation part of the functional", &
511 default_r_val=1._dp)
512 CALL section_add_keyword(subsection, keyword)
513 CALL keyword_release(keyword)
514 CALL section_add_subsection(section, subsection)
515 CALL section_release(subsection)
516
517 CALL section_create(subsection, __location__, name="PBE", &
518 description="Uses the PBE functional", &
519 n_keywords=0, n_subsections=0, repeats=.false., &
520 citations=[perdew1996, zhang1998, perdew2008])
521 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
522 description="activates the functional", &
523 lone_keyword_l_val=.true., default_l_val=.false.)
524 CALL section_add_keyword(subsection, keyword)
525 CALL keyword_release(keyword)
526 CALL keyword_create(keyword, __location__, name="parametrization", &
527 description="switches between the different "// &
528 "parametrizations of the functional. "// &
529 "Note: Beta parameters used have only 5 significant digits, "// &
530 "as published. For higher precision and program comparison "// &
531 "use the LIBXC library.", &
532 enum_i_vals=[xc_pbe_orig, xc_pbe_rev, xc_pbe_sol], &
533 enum_c_vals=["ORIG ", "revPBE", "PBEsol"], &
534 enum_desc=["original PBE ", &
535 "revised PBE (revPBE) ", &
536 "PBE for solids and surfaces (PBEsol)"], &
537 default_i_val=xc_pbe_orig)
538 CALL section_add_keyword(subsection, keyword)
539 CALL keyword_release(keyword)
540 CALL keyword_create(keyword, __location__, name="scale_x", &
541 description="scales the exchange part of the functional", &
542 default_r_val=1._dp)
543 CALL section_add_keyword(subsection, keyword)
544 CALL keyword_release(keyword)
545 CALL keyword_create(keyword, __location__, name="scale_c", &
546 description="scales the correlation part of the functional", &
547 default_r_val=1._dp)
548 CALL section_add_keyword(subsection, keyword)
549 CALL keyword_release(keyword)
550 CALL section_add_subsection(section, subsection)
551 CALL section_release(subsection)
552
553 CALL create_gauxc_section(subsection)
554 CALL section_add_subsection(section, subsection)
555 CALL section_release(subsection)
556
557 CALL section_create(subsection, __location__, name="XWPBE", &
558 description="Uses the short range PBE functional", &
559 n_keywords=0, n_subsections=0, repeats=.false., &
560 citations=[heyd2004])
561 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
562 description="activates the functional", &
563 lone_keyword_l_val=.true., default_l_val=.false.)
564 CALL section_add_keyword(subsection, keyword)
565 CALL keyword_release(keyword)
566 CALL keyword_create(keyword, __location__, name="scale_x", &
567 description="scales the exchange part of the functional", &
568 default_r_val=1._dp)
569 CALL section_add_keyword(subsection, keyword)
570 CALL keyword_release(keyword)
571 CALL keyword_create(keyword, __location__, name="scale_x0", &
572 description="scales the exchange part of the original hole PBE-functional", &
573 default_r_val=0.0_dp)
574 CALL section_add_keyword(subsection, keyword)
575 CALL keyword_release(keyword)
576 CALL keyword_create(keyword, __location__, name="omega", &
577 description="screening parameter", &
578 default_r_val=1._dp)
579 CALL section_add_keyword(subsection, keyword)
580 CALL keyword_release(keyword)
581 CALL section_add_subsection(section, subsection)
582 CALL section_release(subsection)
583
584 CALL section_create(subsection, __location__, name="BECKE97", &
585 description="Uses the Becke 97 exchange correlation functional", &
586 n_keywords=0, n_subsections=0, repeats=.false., &
587 citations=[becke1997, grimme2006])
588 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
589 description="activates the functional", &
590 lone_keyword_l_val=.true., default_l_val=.false.)
591 CALL section_add_keyword(subsection, keyword)
592 CALL keyword_release(keyword)
593 CALL keyword_create(keyword, __location__, name="scale_x", &
594 description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
595 default_r_val=-1._dp)
596 CALL section_add_keyword(subsection, keyword)
597 CALL keyword_release(keyword)
598 CALL keyword_create(keyword, __location__, name="scale_c", &
599 description="scales the correlation part of the functional", &
600 default_r_val=1._dp)
601 CALL section_add_keyword(subsection, keyword)
602 CALL keyword_release(keyword)
603 CALL keyword_create(keyword, __location__, name="parametrization", &
604 description="switches between the B97 and Grimme parametrization ", &
605 enum_i_vals=[xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c], &
606 enum_c_vals=["ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "], &
607 default_i_val=xc_b97_orig)
608 CALL section_add_keyword(subsection, keyword)
609 CALL keyword_release(keyword)
610
611 CALL section_add_subsection(section, subsection)
612 CALL section_release(subsection)
613
614 CALL section_create(subsection, __location__, name="BECKE_ROUSSEL", &
615 description="Becke Roussel exchange hole model. Can be used "// &
616 "as long range correction with a truncated coulomb potential", &
617 n_keywords=0, n_subsections=0, repeats=.false., &
618 citations=[beckeroussel1989, proynov2007])
619 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
620 description="activates the functional", &
621 lone_keyword_l_val=.true., default_l_val=.false.)
622 CALL section_add_keyword(subsection, keyword)
623 CALL keyword_release(keyword)
624 CALL keyword_create(keyword, __location__, name="scale_x", &
625 description="scales the exchange part of the functional", &
626 default_r_val=1._dp)
627 CALL section_add_keyword(subsection, keyword)
628 CALL keyword_release(keyword)
629 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
630 description="Defines the cutoff radius for the truncation. "// &
631 "If put to zero, the standard full range potential will be used", &
632 usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
633 CALL section_add_keyword(subsection, keyword)
634 CALL keyword_release(keyword)
635 CALL keyword_create(keyword, __location__, name="GAMMA", &
636 description="Parameter in the exchange hole. "// &
637 "Usually this is put to 1.0 or 0.8", &
638 usage="GAMMA 0.8", default_r_val=1.0_dp)
639 CALL section_add_keyword(subsection, keyword)
640 CALL keyword_release(keyword)
641 CALL section_add_subsection(section, subsection)
642 CALL section_release(subsection)
643
644 CALL section_create(subsection, __location__, name="LDA_HOLE_T_C_LR", &
645 description="LDA exchange hole model in truncated coulomb potential", &
646 n_keywords=0, n_subsections=0, repeats=.false.)
647 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
648 description="activates the functional", &
649 lone_keyword_l_val=.true., default_l_val=.false.)
650 CALL section_add_keyword(subsection, keyword)
651 CALL keyword_release(keyword)
652 CALL keyword_create(keyword, __location__, name="SCALE_X", &
653 description="scales the exchange part of the functional", &
654 default_r_val=1._dp)
655 CALL section_add_keyword(subsection, keyword)
656 CALL keyword_release(keyword)
657 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
658 description="Defines cutoff for lower integration boundary", &
659 default_r_val=0.0_dp, unit_str="angstrom")
660 CALL section_add_keyword(subsection, keyword)
661 CALL keyword_release(keyword)
662 CALL section_add_subsection(section, subsection)
663 CALL section_release(subsection)
664
665 CALL section_create(subsection, __location__, name="PBE_HOLE_T_C_LR", &
666 description="PBE exchange hole model in trucanted coulomb potential", &
667 n_keywords=0, n_subsections=0, repeats=.false.)
668 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
669 description="activates the functional", &
670 lone_keyword_l_val=.true., default_l_val=.false.)
671 CALL section_add_keyword(subsection, keyword)
672 CALL keyword_release(keyword)
673 CALL keyword_create(keyword, __location__, name="SCALE_X", &
674 description="scales the exchange part of the functional", &
675 default_r_val=1._dp)
676 CALL section_add_keyword(subsection, keyword)
677 CALL keyword_release(keyword)
678 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
679 description="Defines cutoff for lower integration boundary", &
680 default_r_val=1.0_dp, unit_str="angstrom")
681 CALL section_add_keyword(subsection, keyword)
682 CALL keyword_release(keyword)
683 CALL section_add_subsection(section, subsection)
684 CALL section_release(subsection)
685
686 CALL section_create(subsection, __location__, name="GV09", &
687 description="Combination of three different exchange hole models", &
688 n_keywords=0, n_subsections=0, repeats=.false.)
689 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
690 description="activates the functional", &
691 lone_keyword_l_val=.true., default_l_val=.false.)
692 CALL section_add_keyword(subsection, keyword)
693 CALL keyword_release(keyword)
694 CALL keyword_create(keyword, __location__, name="SCALE_X", &
695 description="scales the exchange part of the functional", &
696 default_r_val=1._dp)
697 CALL section_add_keyword(subsection, keyword)
698 CALL keyword_release(keyword)
699 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
700 description="Defines cutoff for lower integration boundary", &
701 default_r_val=0.0_dp, unit_str="angstrom")
702 CALL section_add_keyword(subsection, keyword)
703 CALL keyword_release(keyword)
704 CALL keyword_create(keyword, __location__, name="GAMMA", &
705 description="Parameter for Becke Roussel hole", &
706 default_r_val=1.0_dp)
707 CALL section_add_keyword(subsection, keyword)
708 CALL keyword_release(keyword)
709 CALL section_add_subsection(section, subsection)
710 CALL section_release(subsection)
711
712 CALL section_create(subsection, __location__, name="BEEF", & !rk: BEEF Exchange
713 description="Uses the BEEFvdW exchange functional", &
714 n_keywords=0, n_subsections=0, repeats=.false., &
715 citations=[wellendorff2012])
716 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
717 description="activates the functional", &
718 lone_keyword_l_val=.true., default_l_val=.false.)
719 CALL section_add_keyword(subsection, keyword)
720 CALL keyword_release(keyword)
721 CALL keyword_create(keyword, __location__, name="scale_x", &
722 description="scales the exchange part of the functional", &
723 default_r_val=1._dp)
724 CALL section_add_keyword(subsection, keyword)
725 CALL keyword_release(keyword)
726 CALL section_add_subsection(section, subsection)
727 CALL section_release(subsection)
728
729 END SUBROUTINE create_xc_fun_section
730
731! **************************************************************************************************
732!> \brief creates the structure of the section needed to select an xc potential
733!> \param section the section that will be created
734!> \author thomas chassaing
735! **************************************************************************************************
736 SUBROUTINE create_xc_potential_section(section)
737 TYPE(section_type), POINTER :: section
738
739 TYPE(keyword_type), POINTER :: keyword
740 TYPE(section_type), POINTER :: subsection
741
742 cpassert(.NOT. ASSOCIATED(section))
743 CALL section_create(section, __location__, name="xc_potential", &
744 description="The xc potential to use (CAREFUL: xc potential here refers "// &
745 "to potentials that are not derived from an xc functional, but rather are "// &
746 "modelled directly. Therefore there is no consistent xc energy available. "// &
747 "To still get an energy expression, see ENERGY below", &
748 n_keywords=1, n_subsections=1, repeats=.false.)
749
750 NULLIFY (subsection, keyword)
751 CALL section_create(subsection, __location__, name="SAOP", &
752 description="Uses the SAOP potential", &
753 n_keywords=3, n_subsections=0, repeats=.true.)
754 CALL keyword_create(keyword, __location__, name="ALPHA", &
755 description="Value of the alpha parameter (default = 1.19).", &
756 usage="ALPHA 1.19", default_r_val=1.19_dp)
757 CALL section_add_keyword(subsection, keyword)
758 CALL keyword_release(keyword)
759 CALL keyword_create(keyword, __location__, name="BETA", &
760 description="Value of the beta parameter (default = 0.01).", &
761 usage="BETA 0.01", default_r_val=0.01_dp)
762 CALL section_add_keyword(subsection, keyword)
763 CALL keyword_release(keyword)
764 CALL keyword_create(keyword, __location__, name="K_RHO", &
765 description="Value of the K_rho parameter (default = 0.42).", &
766 usage="K_RHO 0.42", default_r_val=0.42_dp)
767 CALL section_add_keyword(subsection, keyword)
768 CALL keyword_release(keyword)
769 CALL section_add_subsection(section, subsection)
770 CALL section_release(subsection)
771
772 CALL keyword_create(keyword, __location__, name="ENERGY", &
773 description="How to determine the total energy.", &
774 usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
775 enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
776 enum_i_vals=[xc_pot_energy_none, &
777 xc_pot_energy_xc_functional, &
778 xc_pot_energy_xc_functional, &
779 xc_pot_energy_sum_eigenvalues, &
780 xc_pot_energy_sum_eigenvalues], &
781 default_i_val=xc_pot_energy_none)
782 CALL section_add_keyword(section, keyword)
783 CALL keyword_release(keyword)
784
785 END SUBROUTINE create_xc_potential_section
786
787! **************************************************************************************************
788!> \brief creates the structure of the section needed to select an xc kernel
789!> \param section the section that will be created
790!> \author JGH
791! **************************************************************************************************
792 SUBROUTINE create_xc_kernel_section(section)
793 TYPE(section_type), POINTER :: section
794
795 TYPE(keyword_type), POINTER :: keyword
796
797 cpassert(.NOT. ASSOCIATED(section))
798 CALL section_create(section, __location__, name="XC_KERNEL", &
799 description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
800 "to kernels that are not derived from an xc functional, but rather are "// &
801 "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
802 "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
803 n_keywords=1, n_subsections=1, repeats=.false.)
804
805 NULLIFY (keyword)
806 CALL keyword_create( &
807 keyword, __location__, name="_SECTION_PARAMETERS_", &
808 description="Selection of kernel functionals.", &
809 usage="&XC_KERNEL LDAfxc", &
810 enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
811 enum_i_vals=[fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none], &
812 enum_desc=s2a("Fxc based on LDA PADE approximation", &
813 "Fxc based on LDA functionals", &
814 "Fxc model from fit to PBE functional", &
815 "NONE"), &
816 default_i_val=fxc_none, &
817 lone_keyword_i_val=fxc_none)
818 CALL section_add_keyword(section, keyword)
819 CALL keyword_release(keyword)
820
821 CALL keyword_create(keyword, __location__, name="PARAMETER", &
822 description="List of parameters specific to the kernel function", &
823 usage="PARAMETER <REAL> .. <REAL>", &
824 type_of_var=real_t, n_var=-1)
825 CALL section_add_keyword(section, keyword)
826 CALL keyword_release(keyword)
827 CALL keyword_create(keyword, __location__, name="GAMMA", &
828 description="B97 GAMMA parameters [gx, gab, gaa]", &
829 usage="GAMMA <REAL> <REAL> <REAL>", &
830 default_r_vals=[0.004_dp, 0.006_dp, 0.2_dp], &
831 type_of_var=real_t, n_var=3)
832 CALL section_add_keyword(section, keyword)
833 CALL keyword_release(keyword)
834 CALL keyword_create(keyword, __location__, name="C_XAA", &
835 description="B97 C parameters for exchange", &
836 usage="C_XAA <REAL> <REAL> <REAL>", &
837 default_r_vals=[1.0_dp, 0.63_dp, 0.94_dp], &
838 type_of_var=real_t, n_var=3)
839 CALL section_add_keyword(section, keyword)
840 CALL keyword_release(keyword)
841 CALL keyword_create(keyword, __location__, name="C_CAB", &
842 description="B97 C parameters for same spin correlation.", &
843 usage="C_CAB <REAL> <REAL> <REAL>", &
844 default_r_vals=[1.0_dp, 0.75_dp, -4.60_dp], &
845 type_of_var=real_t, n_var=3)
846 CALL section_add_keyword(section, keyword)
847 CALL keyword_release(keyword)
848 CALL keyword_create(keyword, __location__, name="C_CAA", &
849 description="B97 C parameters for opposite spin correlation.", &
850 usage="C_CAA <REAL> <REAL> <REAL>", &
851 default_r_vals=[0.17_dp, 2.35_dp, -2.55_dp], &
852 type_of_var=real_t, n_var=3)
853 CALL section_add_keyword(section, keyword)
854 CALL keyword_release(keyword)
855 CALL keyword_create(keyword, __location__, name="SCALE_X", &
856 description="Scaling parameter for exchange kernel.", &
857 usage="SCALE_X 0.2", default_r_val=1.0_dp)
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860 CALL keyword_create(keyword, __location__, name="SCALE_C", &
861 description="Scaling parameter for correlation kernel.", &
862 usage="SCALE_C 0.2", default_r_val=1.0_dp)
863 CALL section_add_keyword(section, keyword)
864 CALL keyword_release(keyword)
865
866 END SUBROUTINE create_xc_kernel_section
867
868! **************************************************************************************************
869!> \brief creates the structure of the section needed to select an hfx kernel
870!> \param section the section that will be created
871!> \author JGH
872! **************************************************************************************************
873 SUBROUTINE create_hfx_kernel_section(section)
874 TYPE(section_type), POINTER :: section
875
876 TYPE(keyword_type), POINTER :: keyword
877 TYPE(section_type), POINTER :: subsection
878
879 cpassert(.NOT. ASSOCIATED(section))
880 CALL section_create(section, __location__, name="HFX_KERNEL", &
881 description="The hfx kernel to use. Cannot be combined with HF section.", &
882 n_keywords=1, n_subsections=2, repeats=.false.)
883
884 NULLIFY (subsection, keyword)
885 CALL keyword_create(keyword, __location__, name="DO_HFXSR", &
886 description="Switch to use the HFXSR (short range) kernel.", &
887 usage="DO_HFXSR T/F", default_l_val=.false., &
888 lone_keyword_l_val=.true.)
889 CALL section_add_keyword(section, keyword)
890 CALL keyword_release(keyword)
891 NULLIFY (subsection, keyword)
892 CALL keyword_create(keyword, __location__, name="HFXSR_PRIMBAS", &
893 description="Default number of primitives in ADMM basis in HFXSR. "// &
894 "0 indicates the use of a contracted minimal basis. ", &
895 usage="HFXSR_PRIMBAS 3", default_i_val=0)
896 CALL section_add_keyword(section, keyword)
897 CALL keyword_release(keyword)
898
899 CALL create_hfx_section(subsection)
900 CALL section_add_subsection(section, subsection)
901 CALL section_release(subsection)
902
903 CALL section_create(subsection, __location__, name="HFXLR", &
904 description="Uses the HFXLR (long range) kernel", &
905 n_keywords=2, n_subsections=0, repeats=.false.)
906 CALL keyword_create(keyword, __location__, name="RCUT", &
907 description="Value of lower range cutoff of interaction [Bohr]", &
908 usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
909 CALL section_add_keyword(subsection, keyword)
910 CALL keyword_release(keyword)
911 CALL keyword_create(keyword, __location__, name="SCALE", &
912 description="Scaling parameter for HFX kernel.", &
913 usage="SCALE 0.25", default_r_val=1.00_dp)
914 CALL section_add_keyword(subsection, keyword)
915 CALL keyword_release(keyword)
916 CALL section_add_subsection(section, subsection)
917 CALL section_release(subsection)
918
919 END SUBROUTINE create_hfx_kernel_section
920! **************************************************************************************************
921!> \brief creates the structure of the section needed for vdW potentials
922!> \param section the section that will be created
923!> \author jgh
924! **************************************************************************************************
925 SUBROUTINE create_vdw_potential_section(section)
926 TYPE(section_type), POINTER :: section
927
928 TYPE(keyword_type), POINTER :: keyword
929 TYPE(section_type), POINTER :: newsection, print_key, subsection
930
931 cpassert(.NOT. ASSOCIATED(section))
932 CALL section_create(section, __location__, name="vdw_potential", &
933 description="This section combines all possible additional dispersion "// &
934 "corrections to the normal XC functionals. This can be more functionals "// &
935 "or simple empirical pair potentials. ", &
936 citations=[grimme2006, tran2013], &
937 n_keywords=1, n_subsections=1, repeats=.false.)
938
939 NULLIFY (subsection, keyword)
940 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
941 variants=s2a("DISPERSION_FUNCTIONAL"), &
942 description="Type of dispersion/vdW functional or potential to use", &
943 usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
944 enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
945 enum_i_vals=[xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc], &
946 enum_desc=s2a("No dispersion/van der Waals functional.", &
947 "Pair potential van der Waals density functional, "// &
948 "including Grimme's empirical DFT-D methods.", &
949 "Nonlocal van der Waals density functional; more "// &
950 "rigorous in principle, but significantly more "// &
951 "time-consuming."), &
952 default_i_val=xc_vdw_fun_none)
953 CALL section_add_keyword(section, keyword)
954 CALL keyword_release(keyword)
955
956 CALL section_create(subsection, __location__, name="PAIR_POTENTIAL", &
957 description="Information on the pair potential to calculate dispersion", &
958 n_keywords=5, n_subsections=0, repeats=.true.)
959 CALL keyword_create(keyword, __location__, name="R_CUTOFF", &
960 variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
961 description="Range of potential. The cutoff will be 2 times this value. "// &
962 "In the case of D4 it will be used for the 3-body term", &
963 usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
964 unit_str="angstrom")
965 CALL section_add_keyword(subsection, keyword)
966 CALL keyword_release(keyword)
967 CALL keyword_create(keyword, __location__, name="D4_CUTOFF", &
968 description="Range of potential. The cutoff will be 2 times this value. "// &
969 "Only used for the 2-body term of D4", &
970 usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, &
971 unit_str="angstrom")
972 CALL section_add_keyword(subsection, keyword)
973 CALL keyword_release(keyword)
974 CALL keyword_create(keyword, __location__, name="D4_CN_CUTOFF", &
975 description="Coordination number cutoff for D4", &
976 usage="D4_CN_CUTOFF 30.0", default_r_val=-1.0_dp, &
977 unit_str="angstrom")
978 CALL section_add_keyword(subsection, keyword)
979 CALL keyword_release(keyword)
980 CALL keyword_create(keyword, __location__, name="TYPE", &
981 description="Type of potential", &
982 citations=[grimme2006, grimme2010, grimme2011, caldeweyher2020], &
983 usage="TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)", &
984 enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
985 enum_i_vals=[vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
986 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4], &
987 enum_desc=s2a("Grimme D2 method", &
988 "Grimme D3 method (zero damping)", &
989 "Grimme D3 method (Becke-Johnson damping)", &
990 "Grimme D4 method"), &
991 default_i_val=vdw_pairpot_dftd3bj)
992 CALL section_add_keyword(subsection, keyword)
993 CALL keyword_release(keyword)
994 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
995 description="Name of the parameter file, may include a path (not used for D4)", &
996 usage="PARAMETER_FILE_NAME <FILENAME>", &
997 default_lc_val="dftd3.dat")
998 CALL section_add_keyword(subsection, keyword)
999 CALL keyword_release(keyword)
1000 CALL keyword_create(keyword, __location__, name="REFERENCE_FUNCTIONAL", &
1001 description="Use parameters for this specific density functional. "// &
1002 "For available DFT-D4 functionals and parameters see: "// &
1003 "<https://github.com/dftd4/dftd4/blob/main/src/dftd4/param.f90>. "// &
1004 "For available D3 and D3(BJ) parameters see: "// &
1005 "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
1006 "For Skala with D3(BJ), SKALA selects the B3LYP D3(BJ) parameters.", &
1007 usage="REFERENCE_FUNCTIONAL <functional>", &
1008 type_of_var=char_t)
1009 CALL section_add_keyword(subsection, keyword)
1010 CALL keyword_release(keyword)
1011 CALL keyword_create(keyword, __location__, name="D4_REFERENCE_CODE", &
1012 description="Calculate D4 energy using external library entirely. "// &
1013 "Not recommended if you are using an MPI version of CP2K, because "// &
1014 "DFT-D4 package does not support MPI parallelization. However, "// &
1015 "if D4_DEBUG is triggered, you will need to switch this on. Note "// &
1016 "that the external library is always needed no matter if this "// &
1017 "option is triggered or not.", &
1018 usage="D4_REFERENCE_CODE", default_l_val=.false., &
1019 lone_keyword_l_val=.true.)
1020 CALL section_add_keyword(subsection, keyword)
1021 CALL keyword_release(keyword)
1022 CALL keyword_create(keyword, __location__, name="D4_DEBUG", &
1023 description="Debug output for D4 method using reference code.", &
1024 usage="D4_DEBUG", default_l_val=.false., &
1025 lone_keyword_l_val=.true.)
1026 CALL section_add_keyword(subsection, keyword)
1027 CALL keyword_release(keyword)
1028 CALL keyword_create(keyword, __location__, name="D3_REFERENCE_CODE", &
1029 description="Use D3 damping parameters from s-dftd3 library instead of built-in values. "// &
1030 "Requires s-dftd3 library to be compiled in.", &
1031 usage="D3_REFERENCE_CODE", default_l_val=.false., &
1032 lone_keyword_l_val=.true.)
1033 CALL section_add_keyword(subsection, keyword)
1034 CALL keyword_release(keyword)
1035 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
1036 variants=["SCALING"], &
1037 description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// &
1038 " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1039 usage="SCALING 0.2", default_r_val=0._dp)
1040 CALL section_add_keyword(subsection, keyword)
1041 CALL keyword_release(keyword)
1042 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
1043 variants=["EXP_PRE"], &
1044 description="Prefactor in exponential damping factor (DFT-D2 potential)", &
1045 usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1046 CALL section_add_keyword(subsection, keyword)
1047 CALL keyword_release(keyword)
1048 CALL keyword_create(keyword, __location__, name="EPS_CN", &
1049 description="Cutoff value for coordination number function (DFT-D3 method)", &
1050 usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1051 CALL section_add_keyword(subsection, keyword)
1052 CALL keyword_release(keyword)
1053 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
1054 description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method."// &
1055 " If omitted, CP2K attempts"// &
1056 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1057 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1058 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1059 CALL section_add_keyword(subsection, keyword)
1060 CALL keyword_release(keyword)
1061 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
1062 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method."// &
1063 " If omitted, CP2K attempts"// &
1064 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1065 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1066 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1067 CALL section_add_keyword(subsection, keyword)
1068 CALL keyword_release(keyword)
1069 CALL keyword_create(keyword, __location__, name="D4_SCALING", &
1070 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method."// &
1071 " If omitted, CP2K attempts"// &
1072 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1073 usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1074 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1075 CALL section_add_keyword(subsection, keyword)
1076 CALL keyword_release(keyword)
1077 CALL keyword_create(keyword, __location__, name="CALCULATE_C9_TERM", &
1078 description="Calculate C9 terms in DFT-D3 model", &
1079 usage="CALCULATE_C9_TERM", default_l_val=.false., &
1080 lone_keyword_l_val=.true.)
1081 CALL section_add_keyword(subsection, keyword)
1082 CALL keyword_release(keyword)
1083 CALL keyword_create(keyword, __location__, name="REFERENCE_C9_TERM", &
1084 description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1085 usage="REFERENCE_C9_TERM", default_l_val=.false., &
1086 lone_keyword_l_val=.true.)
1087 CALL section_add_keyword(subsection, keyword)
1088 CALL keyword_release(keyword)
1089 CALL keyword_create(keyword, __location__, name="FACTOR_S9_TERM", &
1090 description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1091 usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1092 CALL section_add_keyword(subsection, keyword)
1093 CALL keyword_release(keyword)
1094 CALL keyword_create(keyword, __location__, name="LONG_RANGE_CORRECTION", &
1095 description="Calculate a long range correction to the DFT-D3 model."// &
1096 " WARNING: Use with care! Only for isotropic dense systems.", &
1097 usage="LONG_RANGE_CORRECTION", default_l_val=.false., &
1098 lone_keyword_l_val=.true.)
1099 CALL section_add_keyword(subsection, keyword)
1100 CALL keyword_release(keyword)
1101 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION", &
1102 description="Calculate a short-range bond correction to the DFT-D3 model", &
1103 usage="SHORT_RANGE_CORRECTION", default_l_val=.false., &
1104 lone_keyword_l_val=.true.)
1105 CALL section_add_keyword(subsection, keyword)
1106 CALL keyword_release(keyword)
1107 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1108 description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1109 "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1110 "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1111 usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=[0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp], &
1112 n_var=4, type_of_var=real_t)
1113 CALL section_add_keyword(subsection, keyword)
1114 CALL keyword_release(keyword)
1115 ! KG molecular corrections
1116 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION", &
1117 description="Calculate a intermolecular correction to the DFT-D3 model", &
1118 usage="MOLECULE_CORRECTION", default_l_val=.false., &
1119 lone_keyword_l_val=.true.)
1120 CALL section_add_keyword(subsection, keyword)
1121 CALL keyword_release(keyword)
1122 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION_C8", &
1123 description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1124 usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1125 CALL section_add_keyword(subsection, keyword)
1126 CALL keyword_release(keyword)
1127 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1128 description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1129 " Needs PRINT_DFTD section to be specified.", &
1130 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1131 lone_keyword_l_val=.true.)
1132 CALL section_add_keyword(subsection, keyword)
1133 CALL keyword_release(keyword)
1134
1135 ! Set coordination numbers by atom numbers
1136 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND", &
1137 description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1138 usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.false., &
1139 n_var=-1, type_of_var=integer_t)
1140 CALL section_add_keyword(subsection, keyword)
1141 CALL keyword_release(keyword)
1142
1143 ! Ignore selected pair interactins
1144 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND_PAIR", &
1145 description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1146 usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.true., &
1147 n_var=2, type_of_var=integer_t)
1148 CALL section_add_keyword(subsection, keyword)
1149 CALL keyword_release(keyword)
1150
1151 ! Set coordination numbers by atom kinds
1152 CALL keyword_create(keyword, __location__, name="KIND_COORDINATION_NUMBERS", &
1153 description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1154 usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.true., &
1155 n_var=-1, type_of_var=char_t)
1156 CALL section_add_keyword(subsection, keyword)
1157 CALL keyword_release(keyword)
1158 ! Set coordination numbers by atom numbers
1159 CALL keyword_create(keyword, __location__, name="ATOM_COORDINATION_NUMBERS", &
1160 description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1161 usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.true., &
1162 n_var=-1, type_of_var=char_t)
1163 CALL section_add_keyword(subsection, keyword)
1164 CALL keyword_release(keyword)
1165
1166 ! parameter specification atom by atom
1167 CALL keyword_create(keyword, __location__, name="ATOMPARM", &
1168 description="Specifies parameters for atom types (in atomic units). If "// &
1169 "not provided default parameters are used (DFT-D2).", &
1170 usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1171 repeats=.true., n_var=-1, type_of_var=char_t)
1172 CALL section_add_keyword(subsection, keyword)
1173 CALL keyword_release(keyword)
1174
1175 NULLIFY (print_key)
1176 CALL cp_print_key_section_create(print_key, __location__, "PRINT_DFTD", &
1177 description="Controls the printing of some info about DFTD contributions", &
1178 print_level=high_print_level, add_last=add_last_numeric, filename="")
1179 CALL section_add_subsection(subsection, print_key)
1180 CALL section_release(print_key)
1181
1182 NULLIFY (newsection)
1183 CALL create_eeq_control_section(newsection)
1184 CALL section_add_subsection(subsection, newsection)
1185 CALL section_release(newsection)
1186
1187 CALL section_add_subsection(section, subsection)
1188 CALL section_release(subsection)
1189
1190 ! nonlocal section
1191 NULLIFY (subsection, keyword)
1192 CALL section_create(subsection, __location__, name="NON_LOCAL", &
1193 description="Information on the non local part of dispersion functionals. "// &
1194 "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1195 n_keywords=0, n_subsections=0, repeats=.true.)
1196
1197 CALL keyword_create(keyword, __location__, name="TYPE", &
1198 description="Type of functional (the corresponding kernel data file should be selected). "// &
1199 "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1200 usage="TYPE DRSLL", &
1201 enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1202 enum_i_vals=[vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10], &
1203 enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1204 "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1205 "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1206 citations=[tran2013], &
1207 default_i_val=vdw_nl_drsll)
1208 CALL section_add_keyword(subsection, keyword)
1209 CALL keyword_release(keyword)
1210 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1211 description="Extensive output for non local functionals", &
1212 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1213 lone_keyword_l_val=.true.)
1214 CALL section_add_keyword(subsection, keyword)
1215 CALL keyword_release(keyword)
1216 CALL keyword_create(keyword, __location__, name="KERNEL_FILE_NAME", &
1217 description="Name of the kernel data file, may include a path. "// &
1218 "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1219 "rVV10_kernel_table.dat is for rVV10.", &
1220 usage="KERNEL_FILE_NAME <FILENAME>", &
1221 default_lc_val="vdW_kernel_table.dat")
1222 CALL section_add_keyword(subsection, keyword)
1223 CALL keyword_release(keyword)
1224 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1225 description="The cutoff of the FFT grid used in the calculation "// &
1226 "of the nonlocal vdW functional [Ry].", &
1227 usage="CUTOFF 300", &
1228 default_r_val=-1._dp, unit_str="Ry")
1229 CALL section_add_keyword(subsection, keyword)
1230 CALL keyword_release(keyword)
1231 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1232 description="Parameters b and C of the rVV10 functional", &
1233 usage="PARAMETERS 6.3 0.0093", &
1234 type_of_var=real_t, default_r_vals=[6.3_dp, 0.0093_dp], n_var=2)
1235 CALL section_add_keyword(subsection, keyword)
1236 CALL keyword_release(keyword)
1237 CALL keyword_create(keyword, __location__, name="SCALE", &
1238 description="Scales the energy contribution of the rVV10 functional", &
1239 usage="SCALE 1.0", &
1240 type_of_var=real_t, default_r_val=1.0_dp)
1241 CALL section_add_keyword(subsection, keyword)
1242 CALL keyword_release(keyword)
1243
1244 CALL section_add_subsection(section, subsection)
1245 CALL section_release(subsection)
1246
1247 END SUBROUTINE create_vdw_potential_section
1248
1249! **************************************************************************************************
1250!> \brief creates the structure of the section needed for gCP potentials
1251!> \param section the section that will be created
1252!> \author jgh
1253! **************************************************************************************************
1254 SUBROUTINE create_gcp_potential_section(section)
1255 TYPE(section_type), POINTER :: section
1256
1257 TYPE(keyword_type), POINTER :: keyword
1258
1259 cpassert(.NOT. ASSOCIATED(section))
1260 CALL section_create(section, __location__, name="gcp_potential", &
1261 description="This section combines geometrical counterpoise potentials."// &
1262 " This is a simple empirical pair potential to correct for BSSE. ", &
1263 citations=[kruse2012], &
1264 n_keywords=1, n_subsections=1, repeats=.false.)
1265
1266 NULLIFY (keyword)
1267 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1268 description="Name of the parameter file, may include a path", &
1269 usage="PARAMETER_FILE_NAME <FILENAME>", &
1270 default_lc_val="---")
1271 CALL section_add_keyword(section, keyword)
1272 CALL keyword_release(keyword)
1273
1274 CALL keyword_create(keyword, __location__, name="GLOBAL_PARAMETERS", &
1275 description="Global parameters of the gCP method."// &
1276 " Parameters are sigma, alpha, beta, eta from the original paper.", &
1277 usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1278 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1279 CALL section_add_keyword(section, keyword)
1280 CALL keyword_release(keyword)
1281
1282 CALL keyword_create(keyword, __location__, name="DELTA_ENERGY", &
1283 description="Specify the delta energy [Hartree] term for an atom kind", &
1284 usage="DELTA_ENERGY type value", &
1285 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["XX ", "0.0"])
1286 CALL section_add_keyword(section, keyword)
1287 CALL keyword_release(keyword)
1288
1289 CALL keyword_create(keyword, __location__, name="VERBOSE", &
1290 description="Verbose output for gCP calculation", &
1291 usage="VERBOSE logical_value", &
1292 default_l_val=.true., lone_keyword_l_val=.true.)
1293 CALL section_add_keyword(section, keyword)
1294 CALL keyword_release(keyword)
1295
1296 END SUBROUTINE create_gcp_potential_section
1297
1298! **************************************************************************************************
1299!> \brief creates the structure of the GAUXC section
1300!> \param section the section that will be created
1301!> \author fawzi
1302! **************************************************************************************************
1303 SUBROUTINE create_gauxc_section(section)
1304 TYPE(section_type), POINTER :: section
1305
1306 TYPE(keyword_type), POINTER :: keyword
1307
1308 cpassert(.NOT. ASSOCIATED(section))
1309 CALL section_create(section, __location__, name="GAUXC", &
1310 description="Use exchange-correlation functionals provided by GauXC. "// &
1311 "The current CP2K bridge uses GauXC's molecular quadrature. Periodic inputs "// &
1312 "are limited to isolated validation cells and are not compact periodic "// &
1313 "material calculations.", &
1314 n_keywords=27, n_subsections=0, repeats=.false.)
1315
1316 NULLIFY (keyword)
1317
1318 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1319 description="activates the functional", &
1320 lone_keyword_l_val=.true., default_l_val=.false.)
1321 CALL section_add_keyword(section, keyword)
1322 CALL keyword_release(keyword)
1323
1324 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
1325 description="Functional name used to create the GauXC integrator. "// &
1326 "If MODEL is set, this optional base functional defaults to PBE and "// &
1327 "does not need to be specified for MODEL SKALA inputs.", &
1328 default_c_val="PBE")
1329 CALL section_add_keyword(section, keyword)
1330 CALL keyword_release(keyword)
1331
1332 CALL keyword_create(keyword, __location__, name="MODEL", &
1333 description="GauXC OneDFT model name or path. Use NONE for conventional GauXC. "// &
1334 "MODEL SKALA selects the installed Skala-1.1 model when available; "// &
1335 "other OneDFT models are supplied as .fun files or model names. "// &
1336 "NLCC pseudopotentials are rejected in the molecular GauXC OneDFT/SKALA "// &
1337 "path; use the CP2K-native SKALA grid path for NLCC calculations.", &
1338 usage="MODEL SKALA", &
1339 default_c_val="NONE")
1340 CALL section_add_keyword(section, keyword)
1341 CALL keyword_release(keyword)
1342
1343 CALL keyword_create(keyword, __location__, name="GRID", &
1344 description="Atomic grid size for GauXC. OneDFT/SKALA defaults to SUPERFINE "// &
1345 "unless this keyword is set explicitly.", &
1346 usage="GRID fine", &
1347 enum_c_vals=s2a("FINE", "ULTRAFINE", "SUPERFINE", "GM3", "GM5"), &
1348 enum_i_vals=[1, 2, 3, 4, 5], &
1349 enum_desc=s2a("Fine grid (default)", &
1350 "Ultra fine grid", &
1351 "Super fine grid", &
1352 "GM3 grid", &
1353 "GM5 grid"), &
1354 default_i_val=1)
1355 CALL section_add_keyword(section, keyword)
1356 CALL keyword_release(keyword)
1357
1358 CALL keyword_create(keyword, __location__, name="RADIAL_QUADRATURE", &
1359 description="Radial quadrature scheme for GauXC", &
1360 usage="RADIAL_QUADRATURE muraknowles", &
1361 enum_c_vals=s2a("MURAKNOWLES", "BECKE", "TREUTLERAHLRICHS", "MURRAYHANDYLAMING"), &
1362 enum_i_vals=[1, 2, 3, 4], &
1363 enum_desc=s2a("Mura-Knowles radial quadrature (default)", &
1364 "Becke radial quadrature", &
1365 "Treutler-Ahlrichs radial quadrature", &
1366 "Murray-Handy-Laming radial quadrature"), &
1367 default_i_val=1)
1368 CALL section_add_keyword(section, keyword)
1369 CALL keyword_release(keyword)
1370
1371 CALL keyword_create(keyword, __location__, name="PRUNING_SCHEME", &
1372 description="Pruning scheme for GauXC. OneDFT/SKALA defaults to UNPRUNED "// &
1373 "unless this keyword is set explicitly.", &
1374 usage="PRUNING_SCHEME robust", &
1375 enum_c_vals=s2a("ROBUST", "TREUTLER", "UNPRUNED"), &
1376 enum_i_vals=[1, 2, 3], &
1377 enum_desc=s2a("Robust pruning (default)", &
1378 "Treutler pruning", &
1379 "Unpruned grid"), &
1380 default_i_val=1)
1381 CALL section_add_keyword(section, keyword)
1382 CALL keyword_release(keyword)
1383
1384 CALL keyword_create(keyword, __location__, name="BATCH_SIZE", &
1385 description="Batch size for GauXC evaluation", &
1386 usage="BATCH_SIZE 512", &
1387 default_i_val=512)
1388 CALL section_add_keyword(section, keyword)
1389 CALL keyword_release(keyword)
1390
1391 CALL keyword_create(keyword, __location__, name="DEVICE_RUNTIME_FILL_FRACTION", &
1392 description="Fraction of currently available GPU memory preallocated by "// &
1393 "a GauXC device runtime. Lower values leave more memory for OneDFT/SKALA "// &
1394 "Torch inference; this keyword is used only with LB_EXECUTION_SPACE DEVICE.", &
1395 usage="DEVICE_RUNTIME_FILL_FRACTION 0.1", &
1396 default_r_val=0.1_dp)
1397 CALL section_add_keyword(section, keyword)
1398 CALL keyword_release(keyword)
1399
1400 CALL keyword_create(keyword, __location__, name="ONEDFT_ATOM_CHUNK_SIZE", &
1401 description="Atom chunk size for GauXC OneDFT/SKALA Torch inference. "// &
1402 "A positive value evaluates the Torch model atom block by atom block; "// &
1403 "zero disables chunking; the default leaves GauXC's model-specific policy "// &
1404 "or the GAUXC_ONEDFT_ATOM_CHUNK_SIZE environment variable in control.", &
1405 usage="ONEDFT_ATOM_CHUNK_SIZE 3", &
1406 default_i_val=-1)
1407 CALL section_add_keyword(section, keyword)
1408 CALL keyword_release(keyword)
1409
1410 CALL keyword_create(keyword, __location__, name="PERIODIC_REFERENCE", &
1411 description="Explicitly opt into the limited isolated-cell GauXC reference "// &
1412 "path for periodic CP2K inputs. This path is restricted to Gamma-only, "// &
1413 "single-image METHOD GPW calculations with GTH pseudopotentials and uses "// &
1414 "GauXC's molecular quadrature; compact periodic materials require a "// &
1415 "dedicated periodic GauXC interface.", &
1416 usage="PERIODIC_REFERENCE T", &
1417 default_l_val=.false., lone_keyword_l_val=.true.)
1418 CALL section_add_keyword(section, keyword)
1419 CALL keyword_release(keyword)
1420
1421 CALL keyword_create(keyword, __location__, name="NATIVE_GRID", &
1422 description="Experimental CP2K-native GPW real-space-grid path for SKALA "// &
1423 "TorchScript models. This bypasses GauXC molecular quadrature and supports "// &
1424 "isolated, partially periodic, and fully periodic METHOD GPW cells with "// &
1425 "GTH/ECP pseudopotentials and METHOD GAPW/GAPW_XC cells. GAPW with "// &
1426 "GTH/ECP pseudopotentials can use KIND%GPW_TYPE regular-grid features or "// &
1427 "the GAPW one-center XC correction; GAPW all-electron uses the "// &
1428 "all-electron regular-grid density. The current implementation is limited "// &
1429 "to a single GAUXC functional and provides energy, VXC, and experimental "// &
1430 "analytical nuclear-gradient/stress evaluations. K-point runs use CP2K's "// &
1431 "standard k-point and symmetry-reduction infrastructure; the CPU "// &
1432 "TorchScript path may require preloading libtorch_cpu.so before OpenBLAS, "// &
1433 "whereas CUDA k-point runs should not preload CPU-only Torch libraries. "// &
1434 "MPI runs collect a global atom-partitioned feature block by default; "// &
1435 "NATIVE_GRID_ATOM_CHUNKS can split the Torch evaluation by atom block. "// &
1436 "PAW/one-center GAPW+GTH/ECP and METHOD GAPW_XC use CP2K's GAPW hard/soft "// &
1437 "one-center XC correction with a selectable "// &
1438 "NATIVE_GRID_GAPW_DENSITY_PARTITION. ROKS, ADMM, and non-k-point "// &
1439 "multiple-image calculations are not implemented.", &
1440 usage="NATIVE_GRID T", &
1441 default_l_val=.false., lone_keyword_l_val=.true.)
1442 CALL section_add_keyword(section, keyword)
1443 CALL keyword_release(keyword)
1444
1445 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_USE_CUDA", &
1446 description="Evaluate the experimental CP2K-native SKALA GPW TorchScript "// &
1447 "model on CUDA when libtorch CUDA support is available. This requires a "// &
1448 "CUDA-compatible SKALA model export; MODEL SKALA first checks "// &
1449 "GAUXC_SKALA_CUDA_MODEL in this mode and otherwise falls back to "// &
1450 "GAUXC_SKALA_MODEL. The portable default uses CPU tensors.", &
1451 usage="NATIVE_GRID_USE_CUDA T", &
1452 default_l_val=.false., lone_keyword_l_val=.true.)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_CUDA_DEVICE", &
1457 description="CUDA device used by the experimental CP2K-native SKALA GPW "// &
1458 "TorchScript path when NATIVE_GRID_USE_CUDA is enabled. A negative value "// &
1459 "maps the MPI-local rank to one of the CUDA devices visible to the process; "// &
1460 "CUDA exports with device-specific TorchScript constants may require a "// &
1461 "rank-local CUDA_VISIBLE_DEVICES list. A non-negative value selects that "// &
1462 "visible CUDA device explicitly.", &
1463 usage="NATIVE_GRID_CUDA_DEVICE -1", &
1464 default_i_val=-1)
1465 CALL section_add_keyword(section, keyword)
1466 CALL keyword_release(keyword)
1467
1468 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_PARTITION", &
1469 description="Atom partition used to build the experimental CP2K-native "// &
1470 "SKALA regular-grid feature block. HARD assigns each native grid point to "// &
1471 "the nearest periodic atom and is intended for legacy energy/VXC-only runs. "// &
1472 "SMOOTH uses a Becke-like fuzzy-cell partition on the native grid and creates "// &
1473 "weighted atom rows. Analytical atom forces and stress use the differentiable "// &
1474 "SMOOTH partition internally because the corresponding partition-weight "// &
1475 "derivatives enter the SKALA feature response.", &
1476 usage="NATIVE_GRID_ATOM_PARTITION SMOOTH", &
1477 enum_c_vals=s2a("HARD", "SMOOTH"), &
1478 enum_i_vals=[1, 2], &
1479 enum_desc=s2a("Assign each grid point to the nearest atom", &
1480 "Use a smooth Becke-like native-grid atom partition"), &
1481 default_i_val=2)
1482 CALL section_add_keyword(section, keyword)
1483 CALL keyword_release(keyword)
1484
1485 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_GAPW_DENSITY_PARTITION", &
1486 description="Hard/soft one-center density contribution used by METHOD "// &
1487 "GAPW and METHOD GAPW_XC in OneDFT/SKALA atomic-grid corrections. "// &
1488 "HARD_MINUS_SOFT evaluates the SKALA model on hard and soft atomic "// &
1489 "densities separately and adds the GAPW hard-minus-soft correction; this "// &
1490 "is the default because it follows CP2K's GAPW XC expression. For "// &
1491 "pseudopotential PAW/one-center GAPW this is distinct from KIND%GPW_TYPE, "// &
1492 "which uses the regular-grid valence-density approximation. "// &
1493 "HARD_ONLY, SOFT_ONLY, and NONE are diagnostic variants.", &
1494 usage="NATIVE_GRID_GAPW_DENSITY_PARTITION HARD_MINUS_SOFT", &
1495 enum_c_vals=s2a("HARD_MINUS_SOFT", "HARD_ONLY", "SOFT_ONLY", "NONE"), &
1496 enum_i_vals=[1, 2, 3, 4], &
1497 enum_desc=s2a("Use the hard-minus-soft GAPW one-center correction", &
1498 "Use only the hard one-center density", &
1499 "Use only the soft one-center density with the GAPW sign", &
1500 "Disable the GAPW one-center SKALA correction"), &
1501 default_i_val=1)
1502 CALL section_add_keyword(section, keyword)
1503 CALL keyword_release(keyword)
1504
1505 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNKS", &
1506 description="Split the experimental CP2K-native SKALA GPW TorchScript "// &
1507 "evaluation into contiguous atom blocks. MPI runs evaluate one atom block per "// &
1508 "rank, while single-rank runs can still use atom subchunks to reduce peak CUDA "// &
1509 "memory. Dynamic feature rows and VXC gradients are routed between their "// &
1510 "local grid and atom-block owner ranks. Analytical force and stress runs use "// &
1511 "the full differentiable tensor graph instead of routed atom chunks.", &
1512 usage="NATIVE_GRID_ATOM_CHUNKS T", &
1513 default_l_val=.false., lone_keyword_l_val=.true.)
1514 CALL section_add_keyword(section, keyword)
1515 CALL keyword_release(keyword)
1516
1517 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNK_ROUTING", &
1518 description="Compatibility alias for the routed experimental CP2K-native "// &
1519 "SKALA GPW atom chunks. This implies NATIVE_GRID_ATOM_CHUNKS.", &
1520 usage="NATIVE_GRID_ATOM_CHUNK_ROUTING T", &
1521 default_l_val=.false., lone_keyword_l_val=.true.)
1522 CALL section_add_keyword(section, keyword)
1523 CALL keyword_release(keyword)
1524
1525 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS", &
1526 description="Maximum number of atom-grid rows evaluated by one TorchScript "// &
1527 "call in the experimental CP2K-native SKALA GPW atom-chunk path. A positive "// &
1528 "value splits each rank-local atom chunk into contiguous atom subchunks to "// &
1529 "reduce peak CUDA memory use; zero disables subchunking; -1 selects an "// &
1530 "automatic CUDA-oriented row cap.", &
1531 usage="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS 250000", &
1532 default_i_val=-1)
1533 CALL section_add_keyword(section, keyword)
1534 CALL keyword_release(keyword)
1535
1536 CALL keyword_create(keyword, __location__, name="NATIVE_GRID_DIAGNOSTICS", &
1537 description="Print diagnostic integrals of the CP2K-native SKALA GPW feature "// &
1538 "block, including electron count, spin moment, and summed grid weights.", &
1539 usage="NATIVE_GRID_DIAGNOSTICS T", &
1540 default_l_val=.false., lone_keyword_l_val=.true.)
1541 CALL section_add_keyword(section, keyword)
1542 CALL keyword_release(keyword)
1543
1544 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL", &
1545 description="Print a molecular XC virial diagnostic computed from GauXC "// &
1546 "nuclear gradients. This is not an analytical periodic stress tensor.", &
1547 usage="MOLECULAR_VIRIAL T", &
1548 default_l_val=.false., lone_keyword_l_val=.true.)
1549 CALL section_add_keyword(section, keyword)
1550 CALL keyword_release(keyword)
1551
1552 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL_DEBUG", &
1553 description="Check the GauXC molecular XC virial diagnostic against a "// &
1554 "finite-difference affine scaling of the molecular coordinates.", &
1555 usage="MOLECULAR_VIRIAL_DEBUG T", &
1556 default_l_val=.false., lone_keyword_l_val=.true.)
1557 CALL section_add_keyword(section, keyword)
1558 CALL keyword_release(keyword)
1559
1560 CALL keyword_create(keyword, __location__, name="MOLECULAR_VIRIAL_DEBUG_DX", &
1561 description="Dimensionless finite-difference step for MOLECULAR_VIRIAL_DEBUG.", &
1562 usage="MOLECULAR_VIRIAL_DEBUG_DX 1.0E-4", &
1563 default_r_val=1.0e-4_dp)
1564 CALL section_add_keyword(section, keyword)
1565 CALL keyword_release(keyword)
1566
1567 CALL keyword_create(keyword, __location__, name="LB_EXECUTION_SPACE", &
1568 description="Execution space for load balancer in GauXC", &
1569 usage="LB_EXECUTION_SPACE host", &
1570 enum_c_vals=s2a("HOST", "DEVICE"), &
1571 enum_i_vals=[1, 2], &
1572 enum_desc=s2a("Run on host (default)", &
1573 "Run on device"), &
1574 default_i_val=1)
1575 CALL section_add_keyword(section, keyword)
1576 CALL keyword_release(keyword)
1577
1578 CALL keyword_create(keyword, __location__, name="INT_EXECUTION_SPACE", &
1579 description="Execution space for integrator in GauXC", &
1580 usage="INT_EXECUTION_SPACE host", &
1581 enum_c_vals=s2a("HOST", "DEVICE"), &
1582 enum_i_vals=[1, 2], &
1583 enum_desc=s2a("Run on host (default)", &
1584 "Run on device"), &
1585 default_i_val=1)
1586 CALL section_add_keyword(section, keyword)
1587 CALL keyword_release(keyword)
1588
1589 CALL keyword_create(keyword, __location__, name="LWD_KERNEL", &
1590 description="Local work driver kernel used by the GauXC integrator. "// &
1591 "DEFAULT uses GauXC's default for the selected execution space. "// &
1592 "Device builds with CUTLASS support can use SCHEME1-CUTLASS to run "// &
1593 "the grouped local potential update through CUTLASS.", &
1594 usage="LWD_KERNEL DEFAULT", &
1595 default_c_val="DEFAULT")
1596 CALL section_add_keyword(section, keyword)
1597 CALL keyword_release(keyword)
1598
1599 CALL keyword_create(keyword, __location__, name="SKALA_RUNTIME", &
1600 description="MPI communicator policy for GauXC OneDFT/SKALA. AUTO uses "// &
1601 "the force-evaluation communicator for closed-shell calculations and a "// &
1602 "rank-local replicated runtime for open-shell calculations. MPI forces the "// &
1603 "force-evaluation communicator. SELF forces the previous replicated mode.", &
1604 usage="SKALA_RUNTIME AUTO", &
1605 enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1606 enum_i_vals=[1, 2, 3], &
1607 enum_desc=s2a("Closed-shell MPI, open-shell replicated (default)", &
1608 "Use the force-evaluation MPI communicator", &
1609 "Use rank-local replicated GauXC runtimes"), &
1610 default_i_val=1)
1611 CALL section_add_keyword(section, keyword)
1612 CALL keyword_release(keyword)
1613
1614 CALL keyword_create(keyword, __location__, name="ONEDFT_GRADIENT_RUNTIME", &
1615 description="MPI communicator policy for GauXC OneDFT/SKALA nuclear gradients. "// &
1616 "AUTO keeps the conservative rank-local gradient runtime when energy/VXC uses "// &
1617 "the MPI communicator. MPI uses the force-evaluation communicator for gradients "// &
1618 "and requires GauXC support for distributed OneDFT/SKALA gradients. SELF forces "// &
1619 "rank-local replicated gradient runtimes.", &
1620 usage="ONEDFT_GRADIENT_RUNTIME AUTO", &
1621 enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1622 enum_i_vals=[1, 2, 3], &
1623 enum_desc=s2a("Conservative replicated gradient runtime (default)", &
1624 "Use the force-evaluation MPI communicator when supported", &
1625 "Use rank-local replicated gradient runtimes"), &
1626 default_i_val=1)
1627 CALL section_add_keyword(section, keyword)
1628 CALL keyword_release(keyword)
1629
1630 CALL keyword_create(keyword, __location__, name="OUTPUT_PATH", &
1631 description="Optional path to an existing directory for GauXC HDF5 debug output. "// &
1632 "If set, molecule and basis set data are written as separate HDF5 files.", &
1633 usage="OUTPUT_PATH /path/to/output", &
1634 default_c_val="")
1635 CALL section_add_keyword(section, keyword)
1636 CALL keyword_release(keyword)
1637
1638 END SUBROUTINE create_gauxc_section
1639
1640! **************************************************************************************************
1641!> \brief creates the input section for the xc part
1642!> \param section the section to create
1643!> \author fawzi
1644! **************************************************************************************************
1645 SUBROUTINE create_xc_section(section)
1646 TYPE(section_type), POINTER :: section
1647
1648 TYPE(keyword_type), POINTER :: keyword
1649 TYPE(section_type), POINTER :: subsection
1650
1651 cpassert(.NOT. ASSOCIATED(section))
1652 CALL section_create(section, __location__, name="xc", &
1653 description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1654 n_keywords=5, n_subsections=2, repeats=.false.)
1655
1656 NULLIFY (subsection, keyword)
1657
1658 CALL keyword_create(keyword, __location__, name="density_cutoff", &
1659 description="The cutoff on the density used by the xc calculation", &
1660 usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1661 CALL section_add_keyword(section, keyword)
1662 CALL keyword_release(keyword)
1663
1664 CALL keyword_create(keyword, __location__, name="gradient_cutoff", &
1665 description="The cutoff on the gradient of the density used by the "// &
1666 "xc calculation", &
1667 usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1668 CALL section_add_keyword(section, keyword)
1669 CALL keyword_release(keyword)
1670
1671 CALL keyword_create(keyword, __location__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1672 description="Parameter for the smoothing procedure in xc calculation", &
1673 usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp)
1674 CALL section_add_keyword(section, keyword)
1675 CALL keyword_release(keyword)
1676
1677 CALL keyword_create(keyword, __location__, name="tau_cutoff", &
1678 description="The cutoff on tau used by the xc calculation", &
1679 usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1680 CALL section_add_keyword(section, keyword)
1681 CALL keyword_release(keyword)
1682
1683 CALL section_create(subsection, __location__, name="xc_grid", & !FM to do
1684 description="The xc parameters used when calculating the xc on the grid", &
1685 n_keywords=6, n_subsections=0, repeats=.false.)
1686 CALL keyword_create(keyword, __location__, name="xc_smooth_rho", &
1687 description="The density smoothing used for the xc calculation", &
1688 usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1689 enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1690 enum_i_vals=[xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1691 xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1692 xc_rho_spline3_smooth])
1693 CALL section_add_keyword(subsection, keyword)
1694 CALL keyword_release(keyword)
1695
1696 CALL keyword_create(keyword, __location__, name="xc_deriv", &
1697 description="The method used to compute the derivatives", &
1698 usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1699 enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1700 "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1701 enum_i_vals=[xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1702 xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1703 xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1704 xc_deriv_collocate])
1705 CALL section_add_keyword(subsection, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="use_finer_grid", &
1709 description="Uses a finer grid only to calculate the xc", &
1710 usage="use_finer_grid", default_l_val=.false., &
1711 lone_keyword_l_val=.true.)
1712 CALL section_add_keyword(subsection, keyword)
1713 CALL keyword_release(keyword)
1714
1715 CALL keyword_create(keyword, __location__, name="fine_grid_factor", &
1716 description="Factor by which the XC grid cutoff is increased when USE_FINER_GRID is active. "// &
1717 "This setting has no effect unless USE_FINER_GRID is enabled. The default of 4.0 preserves "// &
1718 "the historical finer XC grid. Smaller factors can reduce the finer-grid cost, but should "// &
1719 "be checked together with the regular MGRID cutoff convergence.", &
1720 usage="FINE_GRID_FACTOR 4.0", default_r_val=4.0_dp, &
1721 variants=["FINE_XC_FACTOR"])
1722 CALL section_add_keyword(subsection, keyword)
1723 CALL keyword_release(keyword)
1724
1725 CALL keyword_create(keyword, __location__, name="2ND_DERIV_ANALYTICAL", &
1726 description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1727 usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.true., &
1728 lone_keyword_l_val=.true.)
1729 CALL section_add_keyword(section, keyword)
1730 CALL keyword_release(keyword)
1731
1732 CALL keyword_create(keyword, __location__, name="3RD_DERIV_ANALYTICAL", &
1733 description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1734 usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.true., &
1735 lone_keyword_l_val=.true.)
1736 CALL section_add_keyword(section, keyword)
1737 CALL keyword_release(keyword)
1738
1739 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1740 description="Step size in terms of the first order potential for the numerical "// &
1741 "evaluation of XC derivatives", &
1742 usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1743 CALL section_add_keyword(section, keyword)
1744 CALL keyword_release(keyword)
1745
1746 CALL keyword_create(keyword, __location__, name="NSTEPS", &
1747 description="Number of steps to consider in each direction for the numerical "// &
1748 "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1749 usage="NSTEPS 4", default_i_val=3)
1750 CALL section_add_keyword(section, keyword)
1751 CALL keyword_release(keyword)
1752
1753 CALL section_add_subsection(section, subsection)
1754 CALL section_release(subsection)
1755
1756 CALL create_xc_fun_section(subsection)
1757 CALL section_add_subsection(section, subsection)
1758 CALL section_release(subsection)
1759
1760 CALL create_hfx_section(subsection)
1761 CALL section_add_subsection(section, subsection)
1762 CALL section_release(subsection)
1763
1764 CALL create_mp2_section(subsection)
1765 CALL section_add_subsection(section, subsection)
1766 CALL section_release(subsection)
1767
1768 CALL create_adiabatic_section(subsection)
1769 CALL section_add_subsection(section, subsection)
1770 CALL section_release(subsection)
1771
1772 CALL create_xc_potential_section(subsection)
1773 CALL section_add_subsection(section, subsection)
1774 CALL section_release(subsection)
1775
1776 CALL create_xc_kernel_section(subsection)
1777 CALL section_add_subsection(section, subsection)
1778 CALL section_release(subsection)
1779
1780 CALL create_hfx_kernel_section(subsection)
1781 CALL section_add_subsection(section, subsection)
1782 CALL section_release(subsection)
1783
1784 CALL create_vdw_potential_section(subsection)
1785 CALL section_add_subsection(section, subsection)
1786 CALL section_release(subsection)
1787
1788 CALL create_gcp_potential_section(subsection)
1789 CALL section_add_subsection(section, subsection)
1790 CALL section_release(subsection)
1791
1792 END SUBROUTINE create_xc_section
1793
1794! **************************************************************************************************
1795!> \brief creates the section for adiabatic hybrid functionals
1796!> \param section ...
1797!> \author Manuel Guidon
1798! **************************************************************************************************
1799 SUBROUTINE create_adiabatic_section(section)
1800 TYPE(section_type), POINTER :: section
1801
1802 TYPE(keyword_type), POINTER :: keyword
1803
1804 cpassert(.NOT. ASSOCIATED(section))
1805 CALL section_create(section, __location__, name="ADIABATIC_RESCALING", &
1806 description="Parameters for self interaction corrected hybrid functionals", &
1807 n_keywords=0, n_subsections=0, repeats=.false.)
1808 NULLIFY (keyword)
1809 CALL keyword_create( &
1810 keyword, __location__, &
1811 name="FUNCTIONAL_TYPE", &
1812 description="Which Hybrid functional should be used. "// &
1813 "(Has to be consistent with the definitions in XC and HF).", &
1814 usage="FUNCTIONAL_TYPE MCY3", &
1815 enum_c_vals=s2a("MCY3"), &
1816 enum_i_vals=[do_adiabatic_hybrid_mcy3], &
1817 enum_desc=s2a("Use MCY3 hybrid functional"), &
1818 default_i_val=do_adiabatic_hybrid_mcy3)
1819 CALL section_add_keyword(section, keyword)
1820 CALL keyword_release(keyword)
1821
1822 NULLIFY (keyword)
1823 CALL keyword_create( &
1824 keyword, __location__, &
1825 name="LAMBDA", &
1826 description="The point to be used along the adiabatic curve (0 &lt; &lambda; &lt; 1)", &
1827 usage="LAMBDA 0.71", &
1828 default_r_val=0.71_dp)
1829 CALL section_add_keyword(section, keyword)
1830 CALL keyword_release(keyword)
1831
1832 NULLIFY (keyword)
1833 CALL keyword_create( &
1834 keyword, __location__, &
1835 name="OMEGA", &
1836 description="Long-range parameter", &
1837 usage="OMEGA 0.2", &
1838 default_r_val=0.2_dp)
1839 CALL section_add_keyword(section, keyword)
1840 CALL keyword_release(keyword)
1841
1842 NULLIFY (keyword)
1843 CALL keyword_create( &
1844 keyword, __location__, &
1845 name="FUNCTIONAL_MODEL", &
1846 description="Which model for the coupling constant integration should be used. ", &
1847 usage="FUNCTIONAL_MODEL PADE", &
1848 enum_c_vals=s2a("PADE"), &
1849 enum_i_vals=[do_adiabatic_model_pade], &
1850 enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
1851 default_i_val=do_adiabatic_model_pade)
1852 CALL section_add_keyword(section, keyword)
1853 CALL keyword_release(keyword)
1854 END SUBROUTINE create_adiabatic_section
1855
1856END 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:50
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:571
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:571
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:571
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:622
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:615
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:571
input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:584
input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:584
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:618
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:571
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:849
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:615
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:571
input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:584
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:618
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:571
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:571
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:571
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:622
input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:642
input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:642
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:852
input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:642
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:622
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:618
input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:584
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:615
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:571
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:571
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:618
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:571
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:159
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:57
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:1646
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:73
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:440
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:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::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:51
xc_input_constants::ke_ol1
integer, parameter, public ke_ol1
Definition xc_input_constants.F:68
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:68
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::xc_pbe_orig
integer, parameter, public xc_pbe_orig
Definition xc_input_constants.F:33
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:33
xc_input_constants::xgga_opt
integer, parameter, public xgga_opt
Definition xc_input_constants.F:37
xc_input_constants::xc_b97_mardirossian
integer, parameter, public xc_b97_mardirossian
Definition xc_input_constants.F:88
xc_input_constants::xc_b97_orig
integer, parameter, public xc_b97_orig
Definition xc_input_constants.F:88
xc_input_constants::do_vwn5
integer, parameter, public do_vwn5
Definition xc_input_constants.F:30
xc_input_constants::xgga_revpbe
integer, parameter, public xgga_revpbe
Definition xc_input_constants.F:37
xc_input_constants::ke_pw91
integer, parameter, public ke_pw91
Definition xc_input_constants.F:68
xc_input_constants::ke_pbe
integer, parameter, public ke_pbe
Definition xc_input_constants.F:68
xc_input_constants::xgga_pw86
integer, parameter, public xgga_pw86
Definition xc_input_constants.F:37
xc_input_constants::c_pz
integer, parameter, public c_pz
Definition xc_input_constants.F:51
xc_input_constants::c_pw92vmc
integer, parameter, public c_pw92vmc
Definition xc_input_constants.F:51
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:84
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:68
xc_input_constants::xgga_pw91
integer, parameter, public xgga_pw91
Definition xc_input_constants.F:37
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:88
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:51
xc_input_constants::xc_pbe_sol
integer, parameter, public xc_pbe_sol
Definition xc_input_constants.F:33
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:68
xc_input_constants::xgga_ev93
integer, parameter, public xgga_ev93
Definition xc_input_constants.F:37
xc_input_constants::xalpha
integer, parameter, public xalpha
Definition xc_input_constants.F:37
xc_input_constants::ke_llp
integer, parameter, public ke_llp
Definition xc_input_constants.F:68
xc_input_constants::xc_deriv_spline3_smooth
integer, parameter, public xc_deriv_spline3_smooth
Definition xc_input_constants.F:14
xc_input_constants::xc_b97_3c
integer, parameter, public xc_b97_3c
Definition xc_input_constants.F:88
xc_input_constants::ke_t92
integer, parameter, public ke_t92
Definition xc_input_constants.F:68
xc_input_constants::xgga_pbex
integer, parameter, public xgga_pbex
Definition xc_input_constants.F:37
xc_input_constants::c_pw92dmc
integer, parameter, public c_pw92dmc
Definition xc_input_constants.F:51
xc_input_constants::do_vwn3
integer, parameter, public do_vwn3
Definition xc_input_constants.F:30
xc_input_constants::xgga_b88x
integer, parameter, public xgga_b88x
Definition xc_input_constants.F:37
xc_input_constants::c_pzdmc
integer, parameter, public c_pzdmc
Definition xc_input_constants.F:51
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:28
xc_libxc::libxc_add_sections
subroutine, public libxc_add_sections(section)
...
Definition xc_libxc.F:206
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