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input_cp2k_xc.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_debug_new_routine, &
50 xc_default_f_routine, xc_deriv_collocate, xc_deriv_nn10_smooth, xc_deriv_nn50_smooth, &
51 xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, xc_deriv_spline3, &
52 xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, xc_rho_nn10, xc_rho_nn50, &
53 xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, xc_test_lsd_f_routine, &
54 xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
55 USE xc_libxc, ONLY: libxc_add_sections
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59 PRIVATE
60
61 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
62 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
63
64 PUBLIC :: create_xc_section, create_xc_fun_section
65
66CONTAINS
67
68! **************************************************************************************************
69!> \brief creates the structure of the section needed to select the xc functional
70!> \param section the section that will be created
71!> \author fawzi
72! **************************************************************************************************
73 SUBROUTINE create_xc_fun_section(section)
74 TYPE(section_type), POINTER :: section
75
76 TYPE(keyword_type), POINTER :: keyword
77 TYPE(section_type), POINTER :: subsection
78
79 cpassert(.NOT. ASSOCIATED(section))
80 CALL section_create(section, __location__, name="xc_functional", &
81 description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// &
82 "parameters and potential types have to be specified in the HF section except from a few "// &
83 "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// &
84 "automatically not even for LibXC functionals.", &
85 n_keywords=0, n_subsections=4, repeats=.false., &
86 citations=(/ortiz1994, becke1988, perdew1996, zhang1998, lee1988, &
87 heyd2004, vosko1980, goedecker1996, perdew1981, &
88 tao2003, wellendorff2012/))
89
90 NULLIFY (subsection, keyword)
91 CALL keyword_create( &
92 keyword, __location__, name="_SECTION_PARAMETERS_", &
93 description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// &
94 "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// &
95 "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// &
96 "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", &
97 usage="&xc_functional BLYP", &
98 enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
99 "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
100 enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
101 xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
102 enum_desc=s2a("B3LYP", &
103 "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
104 "BLYP", "BP", "PADE", "Alias for PADE", &
105 "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
106 "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
107 "BEEFVDW", "NO_SHORTCUT", "NONE"), &
108 default_i_val=xc_funct_no_shortcut, &
109 lone_keyword_i_val=xc_funct_no_shortcut)
110 CALL section_add_keyword(section, keyword)
111 CALL keyword_release(keyword)
112
113 CALL section_create(subsection, __location__, name="BECKE88", &
114 description="Uses the Becke 88 exchange functional", &
115 n_keywords=0, n_subsections=0, repeats=.false., &
116 citations=(/becke1988/))
117 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
118 description="activates the functional", &
119 lone_keyword_l_val=.true., default_l_val=.false.)
120 CALL section_add_keyword(subsection, keyword)
121 CALL keyword_release(keyword)
122 CALL keyword_create( &
123 keyword, __location__, name="scale_x", &
124 description="scales the exchange part of the functional", &
125 default_r_val=1._dp)
126 CALL section_add_keyword(subsection, keyword)
127 CALL keyword_release(keyword)
128
129 CALL section_add_subsection(section, subsection)
130 CALL section_release(subsection)
131
132 CALL section_create(subsection, __location__, name="LYP_ADIABATIC", &
133 description="Uses the LYP correlation functional in an adiabatic fashion", &
134 n_keywords=0, n_subsections=0, repeats=.false., &
135 citations=(/lee1988/))
136 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
137 description="activates the functional", &
138 lone_keyword_l_val=.true., default_l_val=.false.)
139 CALL section_add_keyword(subsection, keyword)
140 CALL keyword_release(keyword)
141 CALL keyword_create(keyword, __location__, name="LAMBDA", &
142 description="Defines the parameter of the adiabatic curve.", &
143 default_r_val=1._dp)
144 CALL section_add_keyword(subsection, keyword)
145 CALL keyword_release(keyword)
146
147 CALL section_add_subsection(section, subsection)
148 CALL section_release(subsection)
149
150 CALL section_create(subsection, __location__, name="BECKE88_LR_ADIABATIC", &
151 description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
152 n_keywords=0, n_subsections=0, repeats=.false., &
153 citations=(/becke1988/))
154 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
155 description="activates the functional", &
156 lone_keyword_l_val=.true., default_l_val=.false.)
157 CALL section_add_keyword(subsection, keyword)
158 CALL keyword_release(keyword)
159 CALL keyword_create(keyword, __location__, name="scale_x", &
160 description="scales the exchange part of the functional", &
161 default_r_val=1._dp)
162 CALL section_add_keyword(subsection, keyword)
163 CALL keyword_release(keyword)
164 CALL keyword_create(keyword, __location__, name="OMEGA", &
165 description="Potential parameter in erf(omega*r)/r", &
166 default_r_val=1._dp)
167 CALL section_add_keyword(subsection, keyword)
168 CALL keyword_release(keyword)
169 CALL keyword_create(keyword, __location__, name="LAMBDA", &
170 description="Defines the parameter of the adiabatic curve", &
171 default_r_val=1._dp)
172 CALL section_add_keyword(subsection, keyword)
173 CALL keyword_release(keyword)
174
175 CALL section_add_subsection(section, subsection)
176 CALL section_release(subsection)
177
178 CALL section_create(subsection, __location__, name="BECKE88_LR", &
179 description="Uses the Becke 88 longrange exchange functional", &
180 n_keywords=0, n_subsections=0, repeats=.false., &
181 citations=(/becke1988/))
182 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
183 description="activates the functional", &
184 lone_keyword_l_val=.true., default_l_val=.false.)
185 CALL section_add_keyword(subsection, keyword)
186 CALL keyword_release(keyword)
187 CALL keyword_create(keyword, __location__, name="scale_x", &
188 description="scales the exchange part of the functional", &
189 default_r_val=1._dp)
190 CALL section_add_keyword(subsection, keyword)
191 CALL keyword_release(keyword)
192 CALL keyword_create(keyword, __location__, name="OMEGA", &
193 description="Potential parameter in erf(omega*r)/r", &
194 default_r_val=1._dp)
195 CALL section_add_keyword(subsection, keyword)
196 CALL keyword_release(keyword)
197
198 CALL section_add_subsection(section, subsection)
199 CALL section_release(subsection)
200
201 CALL section_create(subsection, __location__, name="LYP", &
202 description="Uses the LYP functional", &
203 n_keywords=0, n_subsections=0, repeats=.false., &
204 citations=(/lee1988/))
205 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
206 description="activates the functional", &
207 lone_keyword_l_val=.true., default_l_val=.false.)
208 CALL section_add_keyword(subsection, keyword)
209 CALL keyword_release(keyword)
210 CALL keyword_create(keyword, __location__, name="scale_c", &
211 description="scales the correlation part of the functional", &
212 default_r_val=1._dp)
213 CALL section_add_keyword(subsection, keyword)
214 CALL keyword_release(keyword)
215 CALL section_add_subsection(section, subsection)
216 CALL section_release(subsection)
217
218 CALL section_create(subsection, __location__, name="PADE", &
219 description="Uses the PADE functional", &
220 n_keywords=0, n_subsections=0, repeats=.false., &
221 citations=(/goedecker1996/))
222 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
223 description="activates the functional", &
224 lone_keyword_l_val=.true., default_l_val=.false.)
225 CALL section_add_keyword(subsection, keyword)
226 CALL keyword_release(keyword)
227 CALL section_add_subsection(section, subsection)
228 CALL section_release(subsection)
229
230 CALL section_create(subsection, __location__, name="HCTH", &
231 description="Uses the HCTH class of functionals", &
232 n_keywords=0, n_subsections=0, repeats=.false.)
233 CALL keyword_create(keyword, __location__, name="PARAMETER_SET", &
234 description="Which version of the parameters should be used", &
235 usage="PARAMETER_SET 407", &
236 enum_c_vals=(/"93 ", "120", "147", "407", "HLE"/), &
237 enum_i_vals=(/93, 120, 147, 407, 408/), &
238 default_i_val=120)
239 CALL section_add_keyword(subsection, keyword)
240 CALL keyword_release(keyword)
241 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
242 description="activates the functional", &
243 lone_keyword_l_val=.true., default_l_val=.false.)
244 CALL section_add_keyword(subsection, keyword)
245 CALL keyword_release(keyword)
246 CALL section_add_subsection(section, subsection)
247 CALL section_release(subsection)
248
249 CALL section_create(subsection, __location__, name="OPTX", &
250 description="Uses the OPTX functional", &
251 n_keywords=0, n_subsections=0, repeats=.false.)
252 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
253 description="activates the functional", &
254 lone_keyword_l_val=.true., default_l_val=.false.)
255 CALL section_add_keyword(subsection, keyword)
256 CALL keyword_release(keyword)
257 CALL keyword_create(keyword, __location__, name="scale_x", &
258 description="scales the exchange part of the functional", &
259 default_r_val=1._dp)
260 CALL section_add_keyword(subsection, keyword)
261 CALL keyword_release(keyword)
262 CALL keyword_create(keyword, __location__, name="a1", &
263 description="OPTX a1 coefficient", &
264 default_r_val=1.05151_dp)
265 CALL section_add_keyword(subsection, keyword)
266 CALL keyword_release(keyword)
267 CALL keyword_create(keyword, __location__, name="a2", &
268 description="OPTX a2 coefficient", &
269 default_r_val=1.43169_dp)
270 CALL section_add_keyword(subsection, keyword)
271 CALL keyword_release(keyword)
272 CALL keyword_create(keyword, __location__, name="gamma", &
273 description="OPTX gamma coefficient", &
274 default_r_val=0.006_dp)
275 CALL section_add_keyword(subsection, keyword)
276 CALL keyword_release(keyword)
277 CALL section_add_subsection(section, subsection)
278 CALL section_release(subsection)
279
280 CALL libxc_add_sections(section)
281
282 CALL section_create(subsection, __location__, name="CS1", &
283 description="Uses the CS1 functional", &
284 n_keywords=0, n_subsections=0, repeats=.false.)
285 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
286 description="activates the functional", &
287 lone_keyword_l_val=.true., default_l_val=.false.)
288 CALL section_add_keyword(subsection, keyword)
289 CALL keyword_release(keyword)
290 CALL section_add_subsection(section, subsection)
291 CALL section_release(subsection)
292
293 CALL section_create(subsection, __location__, name="XGGA", &
294 description="Uses one of the XGGA functionals (optimized versions of "// &
295 "some of these functionals might be available outside this section).", &
296 n_keywords=1, n_subsections=0, repeats=.false.)
297 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
298 description="activates the functional", &
299 lone_keyword_l_val=.true., default_l_val=.false.)
300 CALL section_add_keyword(subsection, keyword)
301 CALL keyword_release(keyword)
302 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
303 description="Which one of the XGGA functionals should be used", &
304 usage="FUNCTIONAL PW86X", &
305 enum_c_vals=(/ &
306 "BECKE88X", &
307 "PW86X ", &
308 "PW91X ", &
309 "PBEX ", &
310 "REV_PBEX", &
311 "OPTX ", &
312 "EV93 "/), &
313 enum_i_vals=(/xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93/), &
314 default_i_val=xgga_b88x)
315 CALL section_add_keyword(subsection, keyword)
316 CALL keyword_release(keyword)
317 CALL section_add_subsection(section, subsection)
318 CALL section_release(subsection)
319
320 CALL section_create(subsection, __location__, name="KE_GGA", &
321 description="Uses one of the KE_GGA functionals (optimized versions of "// &
322 "some of these functionals might be available outside this section). "// &
323 "These functionals are needed for the computation of the kinetic "// &
324 "energy in the Kim-Gordon method.", &
325 n_keywords=1, n_subsections=0, repeats=.false.)
326 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
327 description="activates the functional", &
328 lone_keyword_l_val=.true., default_l_val=.false.)
329 CALL section_add_keyword(subsection, keyword)
330 CALL keyword_release(keyword)
331 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
332 description="Which one of the KE_GGA functionals should be used", &
333 usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
334 enum_c_vals=(/"OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "/), &
335 enum_i_vals=(/ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe/), &
336 enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
337 "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
338 "Uses Lee, Lee, and Parr functional", &
339 "Uses Perdew and Wang's 1986 functional", &
340 "Uses Perdew and Wang's 1991 functional", &
341 "Uses Lembarki and Chermette functional", &
342 "Uses Thakkar functional", &
343 "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
344 default_i_val=ke_llp)
345 CALL section_add_keyword(subsection, keyword)
346 CALL keyword_release(keyword)
347 CALL section_add_subsection(section, subsection)
348 CALL section_release(subsection)
349
350 CALL section_create(subsection, __location__, name="P86C", &
351 description="Uses the P86C functional", &
352 n_keywords=0, n_subsections=0, repeats=.false.)
353 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
354 description="activates the functional", &
355 lone_keyword_l_val=.true., default_l_val=.false.)
356 CALL section_add_keyword(subsection, keyword)
357 CALL keyword_release(keyword)
358 CALL keyword_create(keyword, __location__, name="scale_c", &
359 description="scales the correlation part of the functional", &
360 default_r_val=1._dp)
361 CALL section_add_keyword(subsection, keyword)
362 CALL keyword_release(keyword)
363 CALL section_add_subsection(section, subsection)
364 CALL section_release(subsection)
365
366 CALL section_create(subsection, __location__, name="PW92", &
367 description="Uses the PerdewWang correlation functional.", &
368 n_keywords=1, n_subsections=0, repeats=.false.)
369 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
370 description="activates the functional", &
371 lone_keyword_l_val=.true., default_l_val=.false.)
372 CALL section_add_keyword(subsection, keyword)
373 CALL keyword_release(keyword)
374 CALL keyword_create(keyword, __location__, name="SCALE", &
375 description="Scaling of the energy functional", &
376 default_r_val=1.0_dp)
377 CALL section_add_keyword(subsection, keyword)
378 CALL keyword_release(keyword)
379 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
380 description="Which one of parametrizations should be used", &
381 usage="PARAMETRIZATION DMC", &
382 enum_c_vals=(/ &
383 "ORIGINAL", &
384 "DMC ", &
385 "VMC "/), &
386 enum_i_vals=(/c_pw92, c_pw92dmc, c_pw92vmc/), &
387 default_i_val=c_pw92)
388 CALL section_add_keyword(subsection, keyword)
389 CALL keyword_release(keyword)
390 CALL section_add_subsection(section, subsection)
391 CALL section_release(subsection)
392
393 CALL section_create(subsection, __location__, name="PZ81", &
394 description="Uses the PZ functional.", &
395 n_keywords=1, n_subsections=0, repeats=.false., &
396 citations=(/perdew1981, ortiz1994/))
397 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
398 description="activates the functional", &
399 lone_keyword_l_val=.true., default_l_val=.false.)
400 CALL section_add_keyword(subsection, keyword)
401 CALL keyword_release(keyword)
402 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
403 description="Which one of parametrizations should be used", &
404 usage="PARAMETRIZATION DMC", &
405 enum_c_vals=(/ &
406 "ORIGINAL", &
407 "DMC ", &
408 "VMC "/), &
409 enum_i_vals=(/c_pz, c_pzdmc, c_pzvmc/), &
410 default_i_val=pz_orig)
411 CALL section_add_keyword(subsection, keyword)
412 CALL keyword_release(keyword)
413 CALL keyword_create(keyword, __location__, name="scale_c", &
414 description="scales the correlation part of the functional", &
415 default_r_val=1._dp)
416 CALL section_add_keyword(subsection, keyword)
417 CALL keyword_release(keyword)
418 CALL section_add_subsection(section, subsection)
419 CALL section_release(subsection)
420
421 CALL section_create(subsection, __location__, name="TFW", &
422 description="Uses the TFW functional", &
423 n_keywords=0, n_subsections=0, repeats=.false.)
424 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
425 description="activates the functional", &
426 lone_keyword_l_val=.true., default_l_val=.false.)
427 CALL section_add_keyword(subsection, keyword)
428 CALL keyword_release(keyword)
429 CALL section_add_subsection(section, subsection)
430 CALL section_release(subsection)
431
432 CALL section_create(subsection, __location__, name="TF", &
433 description="Uses the TF functional", &
434 n_keywords=0, n_subsections=0, repeats=.false.)
435 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
436 description="activates the functional", &
437 lone_keyword_l_val=.true., default_l_val=.false.)
438 CALL section_add_keyword(subsection, keyword)
439 CALL keyword_release(keyword)
440 CALL section_add_subsection(section, subsection)
441 CALL section_release(subsection)
442
443 CALL section_create(subsection, __location__, name="VWN", &
444 description="Uses the VWN functional", &
445 n_keywords=0, n_subsections=0, repeats=.false., &
446 citations=(/vosko1980/))
447 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
448 description="activates the functional", &
449 lone_keyword_l_val=.true., default_l_val=.false.)
450 CALL section_add_keyword(subsection, keyword)
451 CALL keyword_release(keyword)
452 CALL keyword_create(keyword, __location__, name="scale_c", &
453 description="scales the correlation part of the functional", &
454 default_r_val=1._dp)
455 CALL section_add_keyword(subsection, keyword)
456 CALL keyword_release(keyword)
457
458 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_TYPE", &
459 description="Which version of the VWN functional should be used", &
460 usage="FUNCTIONAL_TYPE VWN5", &
461 enum_c_vals=s2a("VWN5", "VWN3"), &
462 enum_i_vals=(/do_vwn5, do_vwn3/), &
463 enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
464 "This version is the default in Gaussian, but not recommended. "// &
465 "Notice that it is also employed in Gaussian's default version of B3LYP"), &
466 default_i_val=do_vwn5)
467
468 CALL section_add_keyword(subsection, keyword)
469 CALL keyword_release(keyword)
470 CALL section_add_subsection(section, subsection)
471 CALL section_release(subsection)
472
473 CALL section_create(subsection, __location__, name="XALPHA", &
474 description="Uses the XALPHA (SLATER) functional.", &
475 n_keywords=1, n_subsections=0, repeats=.false.)
476 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
477 description="activates the functional", &
478 lone_keyword_l_val=.true., default_l_val=.false.)
479 CALL section_add_keyword(subsection, keyword)
480 CALL keyword_release(keyword)
481 CALL keyword_create(keyword, __location__, name="XA", &
482 description="Value of the xa parameter (this does not change the exponent, "// &
483 "just the mixing)", &
484 usage="XA 0.7", default_r_val=2._dp/3._dp)
485 CALL section_add_keyword(subsection, keyword)
486 CALL keyword_release(keyword)
487 CALL keyword_create(keyword, __location__, name="scale_x", &
488 description="scales the exchange part of the functional", &
489 default_r_val=1._dp)
490 CALL section_add_keyword(subsection, keyword)
491 CALL keyword_release(keyword)
492 CALL section_add_subsection(section, subsection)
493 CALL section_release(subsection)
494
495 CALL section_create(subsection, __location__, name="TPSS", &
496 description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
497 "In such cases, use the LIBXC version instead.", &
498 n_keywords=0, n_subsections=0, repeats=.false., &
499 citations=(/tao2003/))
500 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
501 description="Activates the functional", &
502 lone_keyword_l_val=.true., default_l_val=.false.)
503 CALL section_add_keyword(subsection, keyword)
504 CALL keyword_release(keyword)
505 CALL keyword_create(keyword, __location__, name="scale_x", &
506 description="scales the exchange part of the functional", &
507 default_r_val=1._dp)
508 CALL section_add_keyword(subsection, keyword)
509 CALL keyword_release(keyword)
510 CALL keyword_create(keyword, __location__, name="scale_c", &
511 description="scales the correlation part of the functional", &
512 default_r_val=1._dp)
513 CALL section_add_keyword(subsection, keyword)
514 CALL keyword_release(keyword)
515 CALL section_add_subsection(section, subsection)
516 CALL section_release(subsection)
517
518 CALL section_create(subsection, __location__, name="PBE", &
519 description="Uses the PBE functional", &
520 n_keywords=0, n_subsections=0, repeats=.false., &
521 citations=(/perdew1996, zhang1998, perdew2008/))
522 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
523 description="activates the functional", &
524 lone_keyword_l_val=.true., default_l_val=.false.)
525 CALL section_add_keyword(subsection, keyword)
526 CALL keyword_release(keyword)
527 CALL keyword_create(keyword, __location__, name="parametrization", &
528 description="switches between the different "// &
529 "parametrizations of the functional. "// &
530 "Note: Beta parameters used have only 5 significant digits, "// &
531 "as published. For higher precision and program comparison "// &
532 "use the LIBXC library.", &
533 enum_i_vals=(/xc_pbe_orig, xc_pbe_rev, xc_pbe_sol/), &
534 enum_c_vals=(/"ORIG ", "revPBE", "PBEsol"/), &
535 enum_desc=(/"original PBE ", &
536 "revised PBE (revPBE) ", &
537 "PBE for solids and surfaces (PBEsol)"/), &
538 default_i_val=xc_pbe_orig)
539 CALL section_add_keyword(subsection, keyword)
540 CALL keyword_release(keyword)
541 CALL keyword_create(keyword, __location__, name="scale_x", &
542 description="scales the exchange part of the functional", &
543 default_r_val=1._dp)
544 CALL section_add_keyword(subsection, keyword)
545 CALL keyword_release(keyword)
546 CALL keyword_create(keyword, __location__, name="scale_c", &
547 description="scales the correlation part of the functional", &
548 default_r_val=1._dp)
549 CALL section_add_keyword(subsection, keyword)
550 CALL keyword_release(keyword)
551 CALL section_add_subsection(section, subsection)
552 CALL section_release(subsection)
553
554 CALL section_create(subsection, __location__, name="XWPBE", &
555 description="Uses the short range PBE functional", &
556 n_keywords=0, n_subsections=0, repeats=.false., &
557 citations=(/heyd2004/))
558 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
559 description="activates the functional", &
560 lone_keyword_l_val=.true., default_l_val=.false.)
561 CALL section_add_keyword(subsection, keyword)
562 CALL keyword_release(keyword)
563 CALL keyword_create(keyword, __location__, name="scale_x", &
564 description="scales the exchange part of the functional", &
565 default_r_val=1._dp)
566 CALL section_add_keyword(subsection, keyword)
567 CALL keyword_release(keyword)
568 CALL keyword_create(keyword, __location__, name="scale_x0", &
569 description="scales the exchange part of the original hole PBE-functional", &
570 default_r_val=0.0_dp)
571 CALL section_add_keyword(subsection, keyword)
572 CALL keyword_release(keyword)
573 CALL keyword_create(keyword, __location__, name="omega", &
574 description="screening parameter", &
575 default_r_val=1._dp)
576 CALL section_add_keyword(subsection, keyword)
577 CALL keyword_release(keyword)
578 CALL section_add_subsection(section, subsection)
579 CALL section_release(subsection)
580
581 CALL section_create(subsection, __location__, name="BECKE97", &
582 description="Uses the Becke 97 exchange correlation functional", &
583 n_keywords=0, n_subsections=0, repeats=.false., &
584 citations=(/becke1997, grimme2006/))
585 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
586 description="activates the functional", &
587 lone_keyword_l_val=.true., default_l_val=.false.)
588 CALL section_add_keyword(subsection, keyword)
589 CALL keyword_release(keyword)
590 CALL keyword_create(keyword, __location__, name="scale_x", &
591 description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
592 default_r_val=-1._dp)
593 CALL section_add_keyword(subsection, keyword)
594 CALL keyword_release(keyword)
595 CALL keyword_create(keyword, __location__, name="scale_c", &
596 description="scales the correlation part of the functional", &
597 default_r_val=1._dp)
598 CALL section_add_keyword(subsection, keyword)
599 CALL keyword_release(keyword)
600 CALL keyword_create(keyword, __location__, name="parametrization", &
601 description="switches between the B97 and Grimme parametrization ", &
602 enum_i_vals=(/xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c/), &
603 enum_c_vals=(/"ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "/), &
604 default_i_val=xc_b97_orig)
605 CALL section_add_keyword(subsection, keyword)
606 CALL keyword_release(keyword)
607
608 CALL section_add_subsection(section, subsection)
609 CALL section_release(subsection)
610
611 CALL section_create(subsection, __location__, name="BECKE_ROUSSEL", &
612 description="Becke Roussel exchange hole model. Can be used "// &
613 "as long range correction with a truncated coulomb potential", &
614 n_keywords=0, n_subsections=0, repeats=.false., &
615 citations=(/beckeroussel1989, proynov2007/))
616 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
617 description="activates the functional", &
618 lone_keyword_l_val=.true., default_l_val=.false.)
619 CALL section_add_keyword(subsection, keyword)
620 CALL keyword_release(keyword)
621 CALL keyword_create(keyword, __location__, name="scale_x", &
622 description="scales the exchange part of the functional", &
623 default_r_val=1._dp)
624 CALL section_add_keyword(subsection, keyword)
625 CALL keyword_release(keyword)
626 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
627 description="Defines the cutoff radius for the truncation. "// &
628 "If put to zero, the standard full range potential will be used", &
629 usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
630 CALL section_add_keyword(subsection, keyword)
631 CALL keyword_release(keyword)
632 CALL keyword_create(keyword, __location__, name="GAMMA", &
633 description="Parameter in the exchange hole. "// &
634 "Usually this is put to 1.0 or 0.8", &
635 usage="GAMMA 0.8", default_r_val=1.0_dp)
636 CALL section_add_keyword(subsection, keyword)
637 CALL keyword_release(keyword)
638 CALL section_add_subsection(section, subsection)
639 CALL section_release(subsection)
640
641 CALL section_create(subsection, __location__, name="LDA_HOLE_T_C_LR", &
642 description="LDA exchange hole model in truncated coulomb potential", &
643 n_keywords=0, n_subsections=0, repeats=.false.)
644 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
645 description="activates the functional", &
646 lone_keyword_l_val=.true., default_l_val=.false.)
647 CALL section_add_keyword(subsection, keyword)
648 CALL keyword_release(keyword)
649 CALL keyword_create(keyword, __location__, name="SCALE_X", &
650 description="scales the exchange part of the functional", &
651 default_r_val=1._dp)
652 CALL section_add_keyword(subsection, keyword)
653 CALL keyword_release(keyword)
654 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
655 description="Defines cutoff for lower integration boundary", &
656 default_r_val=0.0_dp, unit_str="angstrom")
657 CALL section_add_keyword(subsection, keyword)
658 CALL keyword_release(keyword)
659 CALL section_add_subsection(section, subsection)
660 CALL section_release(subsection)
661
662 CALL section_create(subsection, __location__, name="PBE_HOLE_T_C_LR", &
663 description="PBE exchange hole model in trucanted coulomb potential", &
664 n_keywords=0, n_subsections=0, repeats=.false.)
665 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
666 description="activates the functional", &
667 lone_keyword_l_val=.true., default_l_val=.false.)
668 CALL section_add_keyword(subsection, keyword)
669 CALL keyword_release(keyword)
670 CALL keyword_create(keyword, __location__, name="SCALE_X", &
671 description="scales the exchange part of the functional", &
672 default_r_val=1._dp)
673 CALL section_add_keyword(subsection, keyword)
674 CALL keyword_release(keyword)
675 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
676 description="Defines cutoff for lower integration boundary", &
677 default_r_val=1.0_dp, unit_str="angstrom")
678 CALL section_add_keyword(subsection, keyword)
679 CALL keyword_release(keyword)
680 CALL section_add_subsection(section, subsection)
681 CALL section_release(subsection)
682
683 CALL section_create(subsection, __location__, name="GV09", &
684 description="Combination of three different exchange hole models", &
685 n_keywords=0, n_subsections=0, repeats=.false.)
686 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
687 description="activates the functional", &
688 lone_keyword_l_val=.true., default_l_val=.false.)
689 CALL section_add_keyword(subsection, keyword)
690 CALL keyword_release(keyword)
691 CALL keyword_create(keyword, __location__, name="SCALE_X", &
692 description="scales the exchange part of the functional", &
693 default_r_val=1._dp)
694 CALL section_add_keyword(subsection, keyword)
695 CALL keyword_release(keyword)
696 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
697 description="Defines cutoff for lower integration boundary", &
698 default_r_val=0.0_dp, unit_str="angstrom")
699 CALL section_add_keyword(subsection, keyword)
700 CALL keyword_release(keyword)
701 CALL keyword_create(keyword, __location__, name="GAMMA", &
702 description="Parameter for Becke Roussel hole", &
703 default_r_val=1.0_dp)
704 CALL section_add_keyword(subsection, keyword)
705 CALL keyword_release(keyword)
706 CALL section_add_subsection(section, subsection)
707 CALL section_release(subsection)
708
709 CALL section_create(subsection, __location__, name="BEEF", & !rk: BEEF Exchange
710 description="Uses the BEEFvdW exchange functional", &
711 n_keywords=0, n_subsections=0, repeats=.false., &
712 citations=(/wellendorff2012/))
713 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
714 description="activates the functional", &
715 lone_keyword_l_val=.true., default_l_val=.false.)
716 CALL section_add_keyword(subsection, keyword)
717 CALL keyword_release(keyword)
718 CALL keyword_create(keyword, __location__, name="scale_x", &
719 description="scales the exchange part of the functional", &
720 default_r_val=1._dp)
721 CALL section_add_keyword(subsection, keyword)
722 CALL keyword_release(keyword)
723 CALL section_add_subsection(section, subsection)
724 CALL section_release(subsection)
725
726 END SUBROUTINE create_xc_fun_section
727
728! **************************************************************************************************
729!> \brief creates the structure of the section needed to select an xc potential
730!> \param section the section that will be created
731!> \author thomas chassaing
732! **************************************************************************************************
733 SUBROUTINE create_xc_potential_section(section)
734 TYPE(section_type), POINTER :: section
735
736 TYPE(keyword_type), POINTER :: keyword
737 TYPE(section_type), POINTER :: subsection
738
739 cpassert(.NOT. ASSOCIATED(section))
740 CALL section_create(section, __location__, name="xc_potential", &
741 description="The xc potential to use (CAREFUL: xc potential here refers "// &
742 "to potentials that are not derived from an xc functional, but rather are "// &
743 "modelled directly. Therefore there is no consistent xc energy available. "// &
744 "To still get an energy expression, see ENERGY below", &
745 n_keywords=1, n_subsections=1, repeats=.false.)
746
747 NULLIFY (subsection, keyword)
748 CALL section_create(subsection, __location__, name="SAOP", &
749 description="Uses the SAOP potential", &
750 n_keywords=3, n_subsections=0, repeats=.true.)
751 CALL keyword_create(keyword, __location__, name="ALPHA", &
752 description="Value of the alpha parameter (default = 1.19).", &
753 usage="ALPHA 1.19", default_r_val=1.19_dp)
754 CALL section_add_keyword(subsection, keyword)
755 CALL keyword_release(keyword)
756 CALL keyword_create(keyword, __location__, name="BETA", &
757 description="Value of the beta parameter (default = 0.01).", &
758 usage="BETA 0.01", default_r_val=0.01_dp)
759 CALL section_add_keyword(subsection, keyword)
760 CALL keyword_release(keyword)
761 CALL keyword_create(keyword, __location__, name="K_RHO", &
762 description="Value of the K_rho parameter (default = 0.42).", &
763 usage="K_RHO 0.42", default_r_val=0.42_dp)
764 CALL section_add_keyword(subsection, keyword)
765 CALL keyword_release(keyword)
766 CALL section_add_subsection(section, subsection)
767 CALL section_release(subsection)
768
769 CALL keyword_create(keyword, __location__, name="ENERGY", &
770 description="How to determine the total energy.", &
771 usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
772 enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
773 enum_i_vals=(/xc_pot_energy_none, &
774 xc_pot_energy_xc_functional, &
775 xc_pot_energy_xc_functional, &
776 xc_pot_energy_sum_eigenvalues, &
777 xc_pot_energy_sum_eigenvalues/), &
778 default_i_val=xc_pot_energy_none)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781
782 END SUBROUTINE create_xc_potential_section
783
784! **************************************************************************************************
785!> \brief creates the structure of the section needed to select an xc kernel
786!> \param section the section that will be created
787!> \author JGH
788! **************************************************************************************************
789 SUBROUTINE create_xc_kernel_section(section)
790 TYPE(section_type), POINTER :: section
791
792 TYPE(keyword_type), POINTER :: keyword
793
794 cpassert(.NOT. ASSOCIATED(section))
795 CALL section_create(section, __location__, name="XC_KERNEL", &
796 description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
797 "to kernels that are not derived from an xc functional, but rather are "// &
798 "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
799 "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
800 n_keywords=1, n_subsections=1, repeats=.false.)
801
802 NULLIFY (keyword)
803 CALL keyword_create( &
804 keyword, __location__, name="_SECTION_PARAMETERS_", &
805 description="Selection of kernel functionals.", &
806 usage="&XC_KERNEL LDAfxc", &
807 enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
808 enum_i_vals=(/fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none/), &
809 enum_desc=s2a("Fxc based on LDA PADE approximation", &
810 "Fxc based on LDA functionals", &
811 "Fxc model from fit to PBE functional", &
812 "NONE"), &
813 default_i_val=fxc_none, &
814 lone_keyword_i_val=fxc_none)
815 CALL section_add_keyword(section, keyword)
816 CALL keyword_release(keyword)
817
818 CALL keyword_create(keyword, __location__, name="PARAMETER", &
819 description="List of parameters specific to the kernel function", &
820 usage="PARAMETER <REAL> .. <REAL>", &
821 type_of_var=real_t, n_var=-1)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824 CALL keyword_create(keyword, __location__, name="GAMMA", &
825 description="B97 GAMMA parameters [gx, gab, gaa]", &
826 usage="GAMMA <REAL> <REAL> <REAL>", &
827 default_r_vals=(/0.004_dp, 0.006_dp, 0.2_dp/), &
828 type_of_var=real_t, n_var=3)
829 CALL section_add_keyword(section, keyword)
830 CALL keyword_release(keyword)
831 CALL keyword_create(keyword, __location__, name="C_XAA", &
832 description="B97 C parameters for exchange", &
833 usage="C_XAA <REAL> <REAL> <REAL>", &
834 default_r_vals=(/1.0_dp, 0.63_dp, 0.94_dp/), &
835 type_of_var=real_t, n_var=3)
836 CALL section_add_keyword(section, keyword)
837 CALL keyword_release(keyword)
838 CALL keyword_create(keyword, __location__, name="C_CAB", &
839 description="B97 C parameters for same spin correlation.", &
840 usage="C_CAB <REAL> <REAL> <REAL>", &
841 default_r_vals=(/1.0_dp, 0.75_dp, -4.60_dp/), &
842 type_of_var=real_t, n_var=3)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845 CALL keyword_create(keyword, __location__, name="C_CAA", &
846 description="B97 C parameters for opposite spin correlation.", &
847 usage="C_CAA <REAL> <REAL> <REAL>", &
848 default_r_vals=(/0.17_dp, 2.35_dp, -2.55_dp/), &
849 type_of_var=real_t, n_var=3)
850 CALL section_add_keyword(section, keyword)
851 CALL keyword_release(keyword)
852 CALL keyword_create(keyword, __location__, name="SCALE_X", &
853 description="Scaling parameter for exchange kernel.", &
854 usage="SCALE_X 0.2", default_r_val=1.0_dp)
855 CALL section_add_keyword(section, keyword)
856 CALL keyword_release(keyword)
857 CALL keyword_create(keyword, __location__, name="SCALE_C", &
858 description="Scaling parameter for correlation kernel.", &
859 usage="SCALE_C 0.2", default_r_val=1.0_dp)
860 CALL section_add_keyword(section, keyword)
861 CALL keyword_release(keyword)
862
863 END SUBROUTINE create_xc_kernel_section
864
865! **************************************************************************************************
866!> \brief creates the structure of the section needed to select an hfx kernel
867!> \param section the section that will be created
868!> \author JGH
869! **************************************************************************************************
870 SUBROUTINE create_hfx_kernel_section(section)
871 TYPE(section_type), POINTER :: section
872
873 TYPE(keyword_type), POINTER :: keyword
874 TYPE(section_type), POINTER :: subsection
875
876 cpassert(.NOT. ASSOCIATED(section))
877 CALL section_create(section, __location__, name="HFX_KERNEL", &
878 description="The hfx kernel to use. Cannot be combined with HF section.", &
879 n_keywords=1, n_subsections=2, repeats=.false.)
880
881 NULLIFY (subsection, keyword)
882 CALL keyword_create(keyword, __location__, name="DO_HFXSR", &
883 description="Switch to use the HFXSR (short range) kernel.", &
884 usage="DO_HFXSR T/F", default_l_val=.false., &
885 lone_keyword_l_val=.true.)
886 CALL section_add_keyword(section, keyword)
887 CALL keyword_release(keyword)
888 NULLIFY (subsection, keyword)
889 CALL keyword_create(keyword, __location__, name="HFXSR_PRIMBAS", &
890 description="Default number of primitives in ADMM basis in HFXSR. "// &
891 "0 indicates the use of a contracted minimal basis. ", &
892 usage="HFXSR_PRIMBAS 3", default_i_val=0)
893 CALL section_add_keyword(section, keyword)
894 CALL keyword_release(keyword)
895
896 CALL create_hfx_section(subsection)
897 CALL section_add_subsection(section, subsection)
898 CALL section_release(subsection)
899
900 CALL section_create(subsection, __location__, name="HFXLR", &
901 description="Uses the HFXLR (long range) kernel", &
902 n_keywords=2, n_subsections=0, repeats=.false.)
903 CALL keyword_create(keyword, __location__, name="RCUT", &
904 description="Value of lower range cutoff of interaction [Bohr]", &
905 usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
906 CALL section_add_keyword(subsection, keyword)
907 CALL keyword_release(keyword)
908 CALL keyword_create(keyword, __location__, name="SCALE", &
909 description="Scaling parameter for HFX kernel.", &
910 usage="SCALE 0.25", default_r_val=1.00_dp)
911 CALL section_add_keyword(subsection, keyword)
912 CALL keyword_release(keyword)
913 CALL section_add_subsection(section, subsection)
914 CALL section_release(subsection)
915
916 END SUBROUTINE create_hfx_kernel_section
917! **************************************************************************************************
918!> \brief creates the structure of the section needed for vdW potentials
919!> \param section the section that will be created
920!> \author jgh
921! **************************************************************************************************
922 SUBROUTINE create_vdw_potential_section(section)
923 TYPE(section_type), POINTER :: section
924
925 TYPE(keyword_type), POINTER :: keyword
926 TYPE(section_type), POINTER :: newsection, print_key, subsection
927
928 cpassert(.NOT. ASSOCIATED(section))
929 CALL section_create(section, __location__, name="vdw_potential", &
930 description="This section combines all possible additional dispersion "// &
931 "corrections to the normal XC functionals. This can be more functionals "// &
932 "or simple empirical pair potentials. ", &
933 citations=(/grimme2006, tran2013/), &
934 n_keywords=1, n_subsections=1, repeats=.false.)
935
936 NULLIFY (subsection, keyword)
937 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
938 variants=s2a("DISPERSION_FUNCTIONAL"), &
939 description="Type of dispersion/vdW functional or potential to use", &
940 usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
941 enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
942 enum_i_vals=(/xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc/), &
943 enum_desc=s2a("No dispersion/van der Waals functional", &
944 "Pair potential van der Waals density functional", &
945 "Nonlocal van der Waals density functional"), &
946 default_i_val=xc_vdw_fun_none)
947 CALL section_add_keyword(section, keyword)
948 CALL keyword_release(keyword)
949
950 CALL section_create(subsection, __location__, name="PAIR_POTENTIAL", &
951 description="Information on the pair potential to calculate dispersion", &
952 n_keywords=5, n_subsections=0, repeats=.true.)
953 CALL keyword_create(keyword, __location__, name="R_CUTOFF", &
954 variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
955 description="Range of potential. The cutoff will be 2 times this value. "// &
956 "In the case of D4 it will be used for the 3-body term", &
957 usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
958 unit_str="angstrom")
959 CALL section_add_keyword(subsection, keyword)
960 CALL keyword_release(keyword)
961 CALL keyword_create(keyword, __location__, name="D4_CUTOFF", &
962 description="Range of potential. The cutoff will be 2 times this value. "// &
963 "Only used for the 2-body term of D4", &
964 usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, &
965 unit_str="angstrom")
966 CALL section_add_keyword(subsection, keyword)
967 CALL keyword_release(keyword)
968 CALL keyword_create(keyword, __location__, name="D4_CN_CUTOFF", &
969 description="Coordination number cutoff for D4", &
970 usage="D4_CN_CUTOFF 30.0", default_r_val=10.0_dp, &
971 unit_str="angstrom")
972 CALL section_add_keyword(subsection, keyword)
973 CALL keyword_release(keyword)
974 CALL keyword_create(keyword, __location__, name="TYPE", &
975 description="Type of potential", &
976 citations=(/grimme2006, grimme2010, grimme2011, caldeweyher2020/), &
977 usage="TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)", &
978 enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
979 enum_i_vals=(/vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
980 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4/), &
981 enum_desc=s2a("Grimme D2 method", &
982 "Grimme D3 method (zero damping)", &
983 "Grimme D3 method (Becke-Johnson damping)", &
984 "Grimme D4 method"), &
985 default_i_val=vdw_pairpot_dftd3)
986 CALL section_add_keyword(subsection, keyword)
987 CALL keyword_release(keyword)
988 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
989 description="Name of the parameter file, may include a path (not used for D4)", &
990 usage="PARAMETER_FILE_NAME <FILENAME>", &
991 default_lc_val="dftd3.dat")
992 CALL section_add_keyword(subsection, keyword)
993 CALL keyword_release(keyword)
994 CALL keyword_create(keyword, __location__, name="REFERENCE_FUNCTIONAL", &
995 description="Use parameters for this specific density functional. "// &
996 "For available D3 and D3(BJ) parameters see: "// &
997 "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
998 "For the defintion of D4 parameters see: "// &
999 "<https://github.com/dftd4/dftd4>.", &
1000 usage="REFERENCE_FUNCTIONAL <functional>", &
1001 type_of_var=char_t)
1002 CALL section_add_keyword(subsection, keyword)
1003 CALL keyword_release(keyword)
1004 CALL keyword_create(keyword, __location__, name="D4_REFERENCE_CODE", &
1005 description="Calculate D4 energy using external library.", &
1006 usage="D4_REFERENCE_CODE", default_l_val=.true., &
1007 lone_keyword_l_val=.true.)
1008 CALL section_add_keyword(subsection, keyword)
1009 CALL keyword_release(keyword)
1010 CALL keyword_create(keyword, __location__, name="D4_DEBUG", &
1011 description="Debug output for D4 method using reference code.", &
1012 usage="D4_DEBUG", default_l_val=.false., &
1013 lone_keyword_l_val=.true.)
1014 CALL section_add_keyword(subsection, keyword)
1015 CALL keyword_release(keyword)
1016 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
1017 variants=["SCALING"], &
1018 description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// &
1019 " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1020 usage="SCALING 0.2", default_r_val=0._dp)
1021 CALL section_add_keyword(subsection, keyword)
1022 CALL keyword_release(keyword)
1023 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
1024 variants=["EXP_PRE"], &
1025 description="Prefactor in exponential damping factor (DFT-D2 potential)", &
1026 usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1027 CALL section_add_keyword(subsection, keyword)
1028 CALL keyword_release(keyword)
1029 CALL keyword_create(keyword, __location__, name="EPS_CN", &
1030 description="Cutoff value for coordination number function (DFT-D3 method)", &
1031 usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1032 CALL section_add_keyword(subsection, keyword)
1033 CALL keyword_release(keyword)
1034 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
1035 description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method,"// &
1036 " if set to zero CP2K attempts"// &
1037 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1038 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1039 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
1040 CALL section_add_keyword(subsection, keyword)
1041 CALL keyword_release(keyword)
1042 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
1043 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method,"// &
1044 " if set to zero CP2K attempts"// &
1045 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1046 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1047 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1048 CALL section_add_keyword(subsection, keyword)
1049 CALL keyword_release(keyword)
1050 CALL keyword_create(keyword, __location__, name="D4_SCALING", &
1051 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method,"// &
1052 " if set to zero CP2K attempts"// &
1053 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1054 usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1055 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1056 CALL section_add_keyword(subsection, keyword)
1057 CALL keyword_release(keyword)
1058 CALL keyword_create(keyword, __location__, name="CALCULATE_C9_TERM", &
1059 description="Calculate C9 terms in DFT-D3 model", &
1060 usage="CALCULATE_C9_TERM", default_l_val=.false., &
1061 lone_keyword_l_val=.true.)
1062 CALL section_add_keyword(subsection, keyword)
1063 CALL keyword_release(keyword)
1064 CALL keyword_create(keyword, __location__, name="REFERENCE_C9_TERM", &
1065 description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1066 usage="REFERENCE_C9_TERM", default_l_val=.false., &
1067 lone_keyword_l_val=.true.)
1068 CALL section_add_keyword(subsection, keyword)
1069 CALL keyword_release(keyword)
1070 CALL keyword_create(keyword, __location__, name="FACTOR_S9_TERM", &
1071 description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1072 usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1073 CALL section_add_keyword(subsection, keyword)
1074 CALL keyword_release(keyword)
1075 CALL keyword_create(keyword, __location__, name="LONG_RANGE_CORRECTION", &
1076 description="Calculate a long range correction to the DFT-D3 model."// &
1077 " WARNING: Use with care! Only for isotropic dense systems.", &
1078 usage="LONG_RANGE_CORRECTION", default_l_val=.false., &
1079 lone_keyword_l_val=.true.)
1080 CALL section_add_keyword(subsection, keyword)
1081 CALL keyword_release(keyword)
1082 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION", &
1083 description="Calculate a short-range bond correction to the DFT-D3 model", &
1084 usage="SHORT_RANGE_CORRECTION", default_l_val=.false., &
1085 lone_keyword_l_val=.true.)
1086 CALL section_add_keyword(subsection, keyword)
1087 CALL keyword_release(keyword)
1088 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1089 description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1090 "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1091 "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1092 usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=(/0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp/), &
1093 n_var=4, type_of_var=real_t)
1094 CALL section_add_keyword(subsection, keyword)
1095 CALL keyword_release(keyword)
1096 ! KG molecular corrections
1097 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION", &
1098 description="Calculate a intermolecular correction to the DFT-D3 model", &
1099 usage="MOLECULE_CORRECTION", default_l_val=.false., &
1100 lone_keyword_l_val=.true.)
1101 CALL section_add_keyword(subsection, keyword)
1102 CALL keyword_release(keyword)
1103 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION_C8", &
1104 description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1105 usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1106 CALL section_add_keyword(subsection, keyword)
1107 CALL keyword_release(keyword)
1108 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1109 description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1110 " Needs PRINT_DFTD section to be specified.", &
1111 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1112 lone_keyword_l_val=.true.)
1113 CALL section_add_keyword(subsection, keyword)
1114 CALL keyword_release(keyword)
1115
1116 ! Set coordination numbers by atom numbers
1117 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND", &
1118 description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1119 usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.false., &
1120 n_var=-1, type_of_var=integer_t)
1121 CALL section_add_keyword(subsection, keyword)
1122 CALL keyword_release(keyword)
1123
1124 ! Ignore selected pair interactins
1125 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND_PAIR", &
1126 description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1127 usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.true., &
1128 n_var=2, type_of_var=integer_t)
1129 CALL section_add_keyword(subsection, keyword)
1130 CALL keyword_release(keyword)
1131
1132 ! Set coordination numbers by atom kinds
1133 CALL keyword_create(keyword, __location__, name="KIND_COORDINATION_NUMBERS", &
1134 description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1135 usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.true., &
1136 n_var=-1, type_of_var=char_t)
1137 CALL section_add_keyword(subsection, keyword)
1138 CALL keyword_release(keyword)
1139 ! Set coordination numbers by atom numbers
1140 CALL keyword_create(keyword, __location__, name="ATOM_COORDINATION_NUMBERS", &
1141 description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1142 usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.true., &
1143 n_var=-1, type_of_var=char_t)
1144 CALL section_add_keyword(subsection, keyword)
1145 CALL keyword_release(keyword)
1146
1147 ! parameter specification atom by atom
1148 CALL keyword_create(keyword, __location__, name="ATOMPARM", &
1149 description="Specifies parameters for atom types (in atomic units). If "// &
1150 "not provided default parameters are used (DFT-D2).", &
1151 usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1152 repeats=.true., n_var=-1, type_of_var=char_t)
1153 CALL section_add_keyword(subsection, keyword)
1154 CALL keyword_release(keyword)
1155
1156 NULLIFY (print_key)
1157 CALL cp_print_key_section_create(print_key, __location__, "PRINT_DFTD", &
1158 description="Controls the printing of some info about DFTD contributions", &
1159 print_level=high_print_level, add_last=add_last_numeric, filename="")
1160 CALL section_add_subsection(subsection, print_key)
1161 CALL section_release(print_key)
1162
1163 NULLIFY (newsection)
1164 CALL create_eeq_control_section(newsection)
1165 CALL section_add_subsection(subsection, newsection)
1166 CALL section_release(newsection)
1167
1168 CALL section_add_subsection(section, subsection)
1169 CALL section_release(subsection)
1170
1171 ! nonlocal section
1172 NULLIFY (subsection, keyword)
1173 CALL section_create(subsection, __location__, name="NON_LOCAL", &
1174 description="Information on the non local part of dispersion functionals. "// &
1175 "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1176 n_keywords=0, n_subsections=0, repeats=.true.)
1177
1178 CALL keyword_create(keyword, __location__, name="TYPE", &
1179 description="Type of functional (the corresponding kernel data file should be selected). "// &
1180 "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1181 usage="TYPE DRSLL", &
1182 enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1183 enum_i_vals=(/vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10/), &
1184 enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1185 "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1186 "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1187 citations=(/tran2013/), &
1188 default_i_val=vdw_nl_drsll)
1189 CALL section_add_keyword(subsection, keyword)
1190 CALL keyword_release(keyword)
1191 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1192 description="Extensive output for non local functionals", &
1193 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1194 lone_keyword_l_val=.true.)
1195 CALL section_add_keyword(subsection, keyword)
1196 CALL keyword_release(keyword)
1197 CALL keyword_create(keyword, __location__, name="KERNEL_FILE_NAME", &
1198 description="Name of the kernel data file, may include a path. "// &
1199 "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1200 "rVV10_kernel_table.dat is for rVV10.", &
1201 usage="KERNEL_FILE_NAME <FILENAME>", &
1202 default_lc_val="vdW_kernel_table.dat")
1203 CALL section_add_keyword(subsection, keyword)
1204 CALL keyword_release(keyword)
1205 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1206 description="The cutoff of the FFT grid used in the calculation "// &
1207 "of the nonlocal vdW functional [Ry].", &
1208 usage="CUTOFF 300", &
1209 default_r_val=-1._dp, unit_str="Ry")
1210 CALL section_add_keyword(subsection, keyword)
1211 CALL keyword_release(keyword)
1212 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1213 description="Parameters b and C of the rVV10 functional", &
1214 usage="PARAMETERS 6.3 0.0093", &
1215 type_of_var=real_t, default_r_vals=(/6.3_dp, 0.0093_dp/), n_var=2)
1216 CALL section_add_keyword(subsection, keyword)
1217 CALL keyword_release(keyword)
1218 CALL keyword_create(keyword, __location__, name="SCALE", &
1219 description="Scales the energy contribution of the rVV10 functional", &
1220 usage="SCALE 1.0", &
1221 type_of_var=real_t, default_r_val=1.0_dp)
1222 CALL section_add_keyword(subsection, keyword)
1223 CALL keyword_release(keyword)
1224
1225 CALL section_add_subsection(section, subsection)
1226 CALL section_release(subsection)
1227
1228 END SUBROUTINE create_vdw_potential_section
1229
1230! **************************************************************************************************
1231!> \brief creates the structure of the section needed for gCP potentials
1232!> \param section the section that will be created
1233!> \author jgh
1234! **************************************************************************************************
1235 SUBROUTINE create_gcp_potential_section(section)
1236 TYPE(section_type), POINTER :: section
1237
1238 TYPE(keyword_type), POINTER :: keyword
1239
1240 cpassert(.NOT. ASSOCIATED(section))
1241 CALL section_create(section, __location__, name="gcp_potential", &
1242 description="This section combines geometrical counterpoise potentials."// &
1243 " This is a simple empirical pair potential to correct for BSSE. ", &
1244 citations=(/kruse2012/), &
1245 n_keywords=1, n_subsections=1, repeats=.false.)
1246
1247 NULLIFY (keyword)
1248 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1249 description="Name of the parameter file, may include a path", &
1250 usage="PARAMETER_FILE_NAME <FILENAME>", &
1251 default_lc_val="---")
1252 CALL section_add_keyword(section, keyword)
1253 CALL keyword_release(keyword)
1254
1255 CALL keyword_create(keyword, __location__, name="GLOBAL_PARAMETERS", &
1256 description="Global parameters of the gCP method."// &
1257 " Parameters are sigma, alpha, beta, eta from the original paper.", &
1258 usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1259 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1260 CALL section_add_keyword(section, keyword)
1261 CALL keyword_release(keyword)
1262
1263 CALL keyword_create(keyword, __location__, name="DELTA_ENERGY", &
1264 description="Specify the delta energy [Hartree] term for an atom kind", &
1265 usage="DELTA_ENERGY type value", &
1266 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=(/"XX ", "0.0"/))
1267 CALL section_add_keyword(section, keyword)
1268 CALL keyword_release(keyword)
1269
1270 CALL keyword_create(keyword, __location__, name="VERBOSE", &
1271 description="Verbose output for gCP calculation", &
1272 usage="VERBOSE logical_value", &
1273 default_l_val=.true., lone_keyword_l_val=.true.)
1274 CALL section_add_keyword(section, keyword)
1275 CALL keyword_release(keyword)
1276
1277 END SUBROUTINE create_gcp_potential_section
1278
1279! **************************************************************************************************
1280!> \brief creates the input section for the xc part
1281!> \param section the section to create
1282!> \author fawzi
1283! **************************************************************************************************
1284 SUBROUTINE create_xc_section(section)
1285 TYPE(section_type), POINTER :: section
1286
1287 TYPE(keyword_type), POINTER :: keyword
1288 TYPE(section_type), POINTER :: subsection
1289
1290 cpassert(.NOT. ASSOCIATED(section))
1291 CALL section_create(section, __location__, name="xc", &
1292 description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1293 n_keywords=5, n_subsections=2, repeats=.false.)
1294
1295 NULLIFY (subsection, keyword)
1296
1297 CALL keyword_create(keyword, __location__, name="density_cutoff", &
1298 description="The cutoff on the density used by the xc calculation", &
1299 usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1300 CALL section_add_keyword(section, keyword)
1301 CALL keyword_release(keyword)
1302
1303 CALL keyword_create(keyword, __location__, name="gradient_cutoff", &
1304 description="The cutoff on the gradient of the density used by the "// &
1305 "xc calculation", &
1306 usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1307 CALL section_add_keyword(section, keyword)
1308 CALL keyword_release(keyword)
1309
1310 CALL keyword_create(keyword, __location__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1311 description="Parameter for the smoothing procedure in xc calculation", &
1312 usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp)
1313 CALL section_add_keyword(section, keyword)
1314 CALL keyword_release(keyword)
1315
1316 CALL keyword_create(keyword, __location__, name="tau_cutoff", &
1317 description="The cutoff on tau used by the xc calculation", &
1318 usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1319 CALL section_add_keyword(section, keyword)
1320 CALL keyword_release(keyword)
1321
1322 CALL keyword_create( &
1323 keyword, __location__, name="FUNCTIONAL_ROUTINE", &
1324 description="Select the code for xc calculation", &
1325 usage="FUNCTIONAL_ROUTINE (DEFAULT|TEST_LSD|DEBUG)", &
1326 default_i_val=xc_default_f_routine, &
1327 enum_c_vals=s2a("DEFAULT", "TEST_LSD", "DEBUG"), &
1328 enum_i_vals=(/xc_default_f_routine, xc_test_lsd_f_routine, xc_debug_new_routine/), &
1329 enum_desc=s2a("Carry out exchange-correlation functional calculation", &
1330 "Use test local-spin-density approximation code for exchange-correlation functional calculation", &
1331 "Use debug new code for exchange-correlation functional calculation"))
1332 CALL section_add_keyword(section, keyword)
1333 CALL keyword_release(keyword)
1334
1335 CALL section_create(subsection, __location__, name="xc_grid", & !FM to do
1336 description="The xc parameters used when calculating the xc on the grid", &
1337 n_keywords=5, n_subsections=0, repeats=.false.)
1338 CALL keyword_create(keyword, __location__, name="xc_smooth_rho", &
1339 description="The density smoothing used for the xc calculation", &
1340 usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1341 enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1342 enum_i_vals=(/xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1343 xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1344 xc_rho_spline3_smooth/))
1345 CALL section_add_keyword(subsection, keyword)
1346 CALL keyword_release(keyword)
1347
1348 CALL keyword_create(keyword, __location__, name="xc_deriv", &
1349 description="The method used to compute the derivatives", &
1350 usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1351 enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1352 "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1353 enum_i_vals=(/xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1354 xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1355 xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1356 xc_deriv_collocate/))
1357 CALL section_add_keyword(subsection, keyword)
1358 CALL keyword_release(keyword)
1359
1360 CALL keyword_create(keyword, __location__, name="use_finer_grid", &
1361 description="Uses a finer grid only to calculate the xc", &
1362 usage="use_finer_grid", default_l_val=.false., &
1363 lone_keyword_l_val=.true.)
1364 CALL section_add_keyword(subsection, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="2ND_DERIV_ANALYTICAL", &
1368 description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1369 usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.true., &
1370 lone_keyword_l_val=.true.)
1371 CALL section_add_keyword(section, keyword)
1372 CALL keyword_release(keyword)
1373
1374 CALL keyword_create(keyword, __location__, name="3RD_DERIV_ANALYTICAL", &
1375 description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1376 usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.true., &
1377 lone_keyword_l_val=.true.)
1378 CALL section_add_keyword(section, keyword)
1379 CALL keyword_release(keyword)
1380
1381 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1382 description="Step size in terms of the first order potential for the numerical "// &
1383 "evaluation of XC derivatives", &
1384 usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1385 CALL section_add_keyword(section, keyword)
1386 CALL keyword_release(keyword)
1387
1388 CALL keyword_create(keyword, __location__, name="NSTEPS", &
1389 description="Number of steps to consider in each direction for the numerical "// &
1390 "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1391 usage="NSTEPS 4", default_i_val=3)
1392 CALL section_add_keyword(section, keyword)
1393 CALL keyword_release(keyword)
1394
1395 CALL section_add_subsection(section, subsection)
1396 CALL section_release(subsection)
1397
1398 CALL create_xc_fun_section(subsection)
1399 CALL section_add_subsection(section, subsection)
1400 CALL section_release(subsection)
1401
1402 CALL create_hfx_section(subsection)
1403 CALL section_add_subsection(section, subsection)
1404 CALL section_release(subsection)
1405
1406 CALL create_mp2_section(subsection)
1407 CALL section_add_subsection(section, subsection)
1408 CALL section_release(subsection)
1409
1410 CALL create_adiabatic_section(subsection)
1411 CALL section_add_subsection(section, subsection)
1412 CALL section_release(subsection)
1413
1414 CALL create_xc_potential_section(subsection)
1415 CALL section_add_subsection(section, subsection)
1416 CALL section_release(subsection)
1417
1418 CALL create_xc_kernel_section(subsection)
1419 CALL section_add_subsection(section, subsection)
1420 CALL section_release(subsection)
1421
1422 CALL create_hfx_kernel_section(subsection)
1423 CALL section_add_subsection(section, subsection)
1424 CALL section_release(subsection)
1425
1426 CALL create_vdw_potential_section(subsection)
1427 CALL section_add_subsection(section, subsection)
1428 CALL section_release(subsection)
1429
1430 CALL create_gcp_potential_section(subsection)
1431 CALL section_add_subsection(section, subsection)
1432 CALL section_release(subsection)
1433
1434 END SUBROUTINE create_xc_section
1435
1436! **************************************************************************************************
1437!> \brief creates the section for adiabatic hybrid functionals
1438!> \param section ...
1439!> \author Manuel Guidon
1440! **************************************************************************************************
1441 SUBROUTINE create_adiabatic_section(section)
1442 TYPE(section_type), POINTER :: section
1443
1444 TYPE(keyword_type), POINTER :: keyword
1445
1446 cpassert(.NOT. ASSOCIATED(section))
1447 CALL section_create(section, __location__, name="ADIABATIC_RESCALING", &
1448 description="Parameters for self interaction corrected hybrid functionals", &
1449 n_keywords=0, n_subsections=0, repeats=.false.)
1450 NULLIFY (keyword)
1451 CALL keyword_create( &
1452 keyword, __location__, &
1453 name="FUNCTIONAL_TYPE", &
1454 description="Which Hybrid functional should be used. "// &
1455 "(Has to be consistent with the definitions in XC and HF).", &
1456 usage="FUNCTIONAL_TYPE MCY3", &
1457 enum_c_vals=s2a("MCY3"), &
1458 enum_i_vals=(/do_adiabatic_hybrid_mcy3/), &
1459 enum_desc=s2a("Use MCY3 hybrid functional"), &
1460 default_i_val=do_adiabatic_hybrid_mcy3)
1461 CALL section_add_keyword(section, keyword)
1462 CALL keyword_release(keyword)
1463
1464 NULLIFY (keyword)
1465 CALL keyword_create( &
1466 keyword, __location__, &
1467 name="LAMBDA", &
1468 description="The point to be used along the adiabatic curve (0 &lt; &lambda; &lt; 1)", &
1469 usage="LAMBDA 0.71", &
1470 default_r_val=0.71_dp)
1471 CALL section_add_keyword(section, keyword)
1472 CALL keyword_release(keyword)
1473
1474 NULLIFY (keyword)
1475 CALL keyword_create( &
1476 keyword, __location__, &
1477 name="OMEGA", &
1478 description="Long-range parameter", &
1479 usage="OMEGA 0.2", &
1480 default_r_val=0.2_dp)
1481 CALL section_add_keyword(section, keyword)
1482 CALL keyword_release(keyword)
1483
1484 NULLIFY (keyword)
1485 CALL keyword_create( &
1486 keyword, __location__, &
1487 name="FUNCTIONAL_MODEL", &
1488 description="Which model for the coupling constant integration should be used. ", &
1489 usage="FUNCTIONAL_MODEL PADE", &
1490 enum_c_vals=s2a("PADE"), &
1491 enum_i_vals=(/do_adiabatic_model_pade/), &
1492 enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
1493 default_i_val=do_adiabatic_model_pade)
1494 CALL section_add_keyword(section, keyword)
1495 CALL keyword_release(keyword)
1496 END SUBROUTINE create_adiabatic_section
1497
1498END 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:552
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:552
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:552
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:600
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:593
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:552
input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:565
input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:565
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:596
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:552
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:823
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:593
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:552
input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:565
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:596
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:552
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:552
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:552
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:600
input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:620
input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:620
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:826
input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:620
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:600
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:596
input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:565
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:593
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:552
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:552
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:596
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:552
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
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:56
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:1285
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:74
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:439
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:155
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:55
xc_input_constants::ke_ol1
integer, parameter, public ke_ol1
Definition xc_input_constants.F:72
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:72
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:41
xc_input_constants::xc_b97_mardirossian
integer, parameter, public xc_b97_mardirossian
Definition xc_input_constants.F:92
xc_input_constants::xc_b97_orig
integer, parameter, public xc_b97_orig
Definition xc_input_constants.F:92
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:41
xc_input_constants::ke_pw91
integer, parameter, public ke_pw91
Definition xc_input_constants.F:72
xc_input_constants::ke_pbe
integer, parameter, public ke_pbe
Definition xc_input_constants.F:72
xc_input_constants::xc_default_f_routine
integer, parameter, public xc_default_f_routine
Definition xc_input_constants.F:37
xc_input_constants::xgga_pw86
integer, parameter, public xgga_pw86
Definition xc_input_constants.F:41
xc_input_constants::c_pz
integer, parameter, public c_pz
Definition xc_input_constants.F:55
xc_input_constants::c_pw92vmc
integer, parameter, public c_pw92vmc
Definition xc_input_constants.F:55
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:88
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:72
xc_input_constants::xgga_pw91
integer, parameter, public xgga_pw91
Definition xc_input_constants.F:41
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:92
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:55
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:72
xc_input_constants::xgga_ev93
integer, parameter, public xgga_ev93
Definition xc_input_constants.F:41
xc_input_constants::xc_test_lsd_f_routine
integer, parameter, public xc_test_lsd_f_routine
Definition xc_input_constants.F:37
xc_input_constants::xalpha
integer, parameter, public xalpha
Definition xc_input_constants.F:41
xc_input_constants::ke_llp
integer, parameter, public ke_llp
Definition xc_input_constants.F:72
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:92
xc_input_constants::xc_debug_new_routine
integer, parameter, public xc_debug_new_routine
Definition xc_input_constants.F:37
xc_input_constants::ke_t92
integer, parameter, public ke_t92
Definition xc_input_constants.F:72
xc_input_constants::xgga_pbex
integer, parameter, public xgga_pbex
Definition xc_input_constants.F:41
xc_input_constants::c_pw92dmc
integer, parameter, public c_pw92dmc
Definition xc_input_constants.F:55
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:41
xc_input_constants::c_pzdmc
integer, parameter, public c_pzdmc
Definition xc_input_constants.F:55
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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102