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input_cp2k_xc.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the xc section of the input
10!> \par History
11!> 10.2009 moved out of input_cp2k_dft [jgh]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_xc
15 USE bibliography, ONLY: &
16 becke1988, becke1997, beckeroussel1989, caldeweyher2020, goedecker1996, grimme2006, &
17 grimme2010, grimme2011, heyd2004, kruse2012, lee1988, ortiz1994, perdew1981, perdew1996, &
18 perdew2008, proynov2007, tao2003, tran2013, vosko1980, wellendorff2012, zhang1998
19 USE cp_output_handling, ONLY: add_last_numeric,&
20 cp_print_key_section_create,&
21 high_print_level
22 USE eeq_input, ONLY: create_eeq_control_section
23 USE input_constants, ONLY: &
24 do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, fxc_funct_gga, fxc_funct_lda, &
25 fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10, &
26 vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, &
27 xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, &
28 xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, &
29 xc_funct_tpss, xc_none, xc_pot_energy_none, xc_pot_energy_sum_eigenvalues, &
30 xc_pot_energy_xc_functional, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
31 USE input_cp2k_hfx, ONLY: create_hfx_section
32 USE input_cp2k_mp2, ONLY: create_mp2_section
33 USE input_keyword_types, ONLY: keyword_create,&
34 keyword_release,&
35 keyword_type
36 USE input_section_types, ONLY: section_add_keyword,&
37 section_add_subsection,&
38 section_create,&
39 section_release,&
40 section_type
41 USE input_val_types, ONLY: char_t,&
42 integer_t,&
43 real_t
44 USE kinds, ONLY: dp
45 USE string_utilities, ONLY: s2a
46 USE xc_input_constants, ONLY: &
47 c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
48 ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, 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 section_create(subsection, __location__, name="XWPBE", &
554 description="Uses the short range PBE functional", &
555 n_keywords=0, n_subsections=0, repeats=.false., &
556 citations=[heyd2004])
557 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
558 description="activates the functional", &
559 lone_keyword_l_val=.true., default_l_val=.false.)
560 CALL section_add_keyword(subsection, keyword)
561 CALL keyword_release(keyword)
562 CALL keyword_create(keyword, __location__, name="scale_x", &
563 description="scales the exchange part of the functional", &
564 default_r_val=1._dp)
565 CALL section_add_keyword(subsection, keyword)
566 CALL keyword_release(keyword)
567 CALL keyword_create(keyword, __location__, name="scale_x0", &
568 description="scales the exchange part of the original hole PBE-functional", &
569 default_r_val=0.0_dp)
570 CALL section_add_keyword(subsection, keyword)
571 CALL keyword_release(keyword)
572 CALL keyword_create(keyword, __location__, name="omega", &
573 description="screening parameter", &
574 default_r_val=1._dp)
575 CALL section_add_keyword(subsection, keyword)
576 CALL keyword_release(keyword)
577 CALL section_add_subsection(section, subsection)
578 CALL section_release(subsection)
579
580 CALL section_create(subsection, __location__, name="BECKE97", &
581 description="Uses the Becke 97 exchange correlation functional", &
582 n_keywords=0, n_subsections=0, repeats=.false., &
583 citations=[becke1997, grimme2006])
584 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
585 description="activates the functional", &
586 lone_keyword_l_val=.true., default_l_val=.false.)
587 CALL section_add_keyword(subsection, keyword)
588 CALL keyword_release(keyword)
589 CALL keyword_create(keyword, __location__, name="scale_x", &
590 description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
591 default_r_val=-1._dp)
592 CALL section_add_keyword(subsection, keyword)
593 CALL keyword_release(keyword)
594 CALL keyword_create(keyword, __location__, name="scale_c", &
595 description="scales the correlation part of the functional", &
596 default_r_val=1._dp)
597 CALL section_add_keyword(subsection, keyword)
598 CALL keyword_release(keyword)
599 CALL keyword_create(keyword, __location__, name="parametrization", &
600 description="switches between the B97 and Grimme parametrization ", &
601 enum_i_vals=[xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c], &
602 enum_c_vals=["ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "], &
603 default_i_val=xc_b97_orig)
604 CALL section_add_keyword(subsection, keyword)
605 CALL keyword_release(keyword)
606
607 CALL section_add_subsection(section, subsection)
608 CALL section_release(subsection)
609
610 CALL section_create(subsection, __location__, name="BECKE_ROUSSEL", &
611 description="Becke Roussel exchange hole model. Can be used "// &
612 "as long range correction with a truncated coulomb potential", &
613 n_keywords=0, n_subsections=0, repeats=.false., &
614 citations=[beckeroussel1989, proynov2007])
615 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
616 description="activates the functional", &
617 lone_keyword_l_val=.true., default_l_val=.false.)
618 CALL section_add_keyword(subsection, keyword)
619 CALL keyword_release(keyword)
620 CALL keyword_create(keyword, __location__, name="scale_x", &
621 description="scales the exchange part of the functional", &
622 default_r_val=1._dp)
623 CALL section_add_keyword(subsection, keyword)
624 CALL keyword_release(keyword)
625 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
626 description="Defines the cutoff radius for the truncation. "// &
627 "If put to zero, the standard full range potential will be used", &
628 usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
629 CALL section_add_keyword(subsection, keyword)
630 CALL keyword_release(keyword)
631 CALL keyword_create(keyword, __location__, name="GAMMA", &
632 description="Parameter in the exchange hole. "// &
633 "Usually this is put to 1.0 or 0.8", &
634 usage="GAMMA 0.8", default_r_val=1.0_dp)
635 CALL section_add_keyword(subsection, keyword)
636 CALL keyword_release(keyword)
637 CALL section_add_subsection(section, subsection)
638 CALL section_release(subsection)
639
640 CALL section_create(subsection, __location__, name="LDA_HOLE_T_C_LR", &
641 description="LDA exchange hole model in truncated coulomb potential", &
642 n_keywords=0, n_subsections=0, repeats=.false.)
643 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
644 description="activates the functional", &
645 lone_keyword_l_val=.true., default_l_val=.false.)
646 CALL section_add_keyword(subsection, keyword)
647 CALL keyword_release(keyword)
648 CALL keyword_create(keyword, __location__, name="SCALE_X", &
649 description="scales the exchange part of the functional", &
650 default_r_val=1._dp)
651 CALL section_add_keyword(subsection, keyword)
652 CALL keyword_release(keyword)
653 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
654 description="Defines cutoff for lower integration boundary", &
655 default_r_val=0.0_dp, unit_str="angstrom")
656 CALL section_add_keyword(subsection, keyword)
657 CALL keyword_release(keyword)
658 CALL section_add_subsection(section, subsection)
659 CALL section_release(subsection)
660
661 CALL section_create(subsection, __location__, name="PBE_HOLE_T_C_LR", &
662 description="PBE exchange hole model in trucanted coulomb potential", &
663 n_keywords=0, n_subsections=0, repeats=.false.)
664 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
665 description="activates the functional", &
666 lone_keyword_l_val=.true., default_l_val=.false.)
667 CALL section_add_keyword(subsection, keyword)
668 CALL keyword_release(keyword)
669 CALL keyword_create(keyword, __location__, name="SCALE_X", &
670 description="scales the exchange part of the functional", &
671 default_r_val=1._dp)
672 CALL section_add_keyword(subsection, keyword)
673 CALL keyword_release(keyword)
674 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
675 description="Defines cutoff for lower integration boundary", &
676 default_r_val=1.0_dp, unit_str="angstrom")
677 CALL section_add_keyword(subsection, keyword)
678 CALL keyword_release(keyword)
679 CALL section_add_subsection(section, subsection)
680 CALL section_release(subsection)
681
682 CALL section_create(subsection, __location__, name="GV09", &
683 description="Combination of three different exchange hole models", &
684 n_keywords=0, n_subsections=0, repeats=.false.)
685 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
686 description="activates the functional", &
687 lone_keyword_l_val=.true., default_l_val=.false.)
688 CALL section_add_keyword(subsection, keyword)
689 CALL keyword_release(keyword)
690 CALL keyword_create(keyword, __location__, name="SCALE_X", &
691 description="scales the exchange part of the functional", &
692 default_r_val=1._dp)
693 CALL section_add_keyword(subsection, keyword)
694 CALL keyword_release(keyword)
695 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
696 description="Defines cutoff for lower integration boundary", &
697 default_r_val=0.0_dp, unit_str="angstrom")
698 CALL section_add_keyword(subsection, keyword)
699 CALL keyword_release(keyword)
700 CALL keyword_create(keyword, __location__, name="GAMMA", &
701 description="Parameter for Becke Roussel hole", &
702 default_r_val=1.0_dp)
703 CALL section_add_keyword(subsection, keyword)
704 CALL keyword_release(keyword)
705 CALL section_add_subsection(section, subsection)
706 CALL section_release(subsection)
707
708 CALL section_create(subsection, __location__, name="BEEF", & !rk: BEEF Exchange
709 description="Uses the BEEFvdW exchange functional", &
710 n_keywords=0, n_subsections=0, repeats=.false., &
711 citations=[wellendorff2012])
712 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
713 description="activates the functional", &
714 lone_keyword_l_val=.true., default_l_val=.false.)
715 CALL section_add_keyword(subsection, keyword)
716 CALL keyword_release(keyword)
717 CALL keyword_create(keyword, __location__, name="scale_x", &
718 description="scales the exchange part of the functional", &
719 default_r_val=1._dp)
720 CALL section_add_keyword(subsection, keyword)
721 CALL keyword_release(keyword)
722 CALL section_add_subsection(section, subsection)
723 CALL section_release(subsection)
724
725 END SUBROUTINE create_xc_fun_section
726
727! **************************************************************************************************
728!> \brief creates the structure of the section needed to select an xc potential
729!> \param section the section that will be created
730!> \author thomas chassaing
731! **************************************************************************************************
732 SUBROUTINE create_xc_potential_section(section)
733 TYPE(section_type), POINTER :: section
734
735 TYPE(keyword_type), POINTER :: keyword
736 TYPE(section_type), POINTER :: subsection
737
738 cpassert(.NOT. ASSOCIATED(section))
739 CALL section_create(section, __location__, name="xc_potential", &
740 description="The xc potential to use (CAREFUL: xc potential here refers "// &
741 "to potentials that are not derived from an xc functional, but rather are "// &
742 "modelled directly. Therefore there is no consistent xc energy available. "// &
743 "To still get an energy expression, see ENERGY below", &
744 n_keywords=1, n_subsections=1, repeats=.false.)
745
746 NULLIFY (subsection, keyword)
747 CALL section_create(subsection, __location__, name="SAOP", &
748 description="Uses the SAOP potential", &
749 n_keywords=3, n_subsections=0, repeats=.true.)
750 CALL keyword_create(keyword, __location__, name="ALPHA", &
751 description="Value of the alpha parameter (default = 1.19).", &
752 usage="ALPHA 1.19", default_r_val=1.19_dp)
753 CALL section_add_keyword(subsection, keyword)
754 CALL keyword_release(keyword)
755 CALL keyword_create(keyword, __location__, name="BETA", &
756 description="Value of the beta parameter (default = 0.01).", &
757 usage="BETA 0.01", default_r_val=0.01_dp)
758 CALL section_add_keyword(subsection, keyword)
759 CALL keyword_release(keyword)
760 CALL keyword_create(keyword, __location__, name="K_RHO", &
761 description="Value of the K_rho parameter (default = 0.42).", &
762 usage="K_RHO 0.42", default_r_val=0.42_dp)
763 CALL section_add_keyword(subsection, keyword)
764 CALL keyword_release(keyword)
765 CALL section_add_subsection(section, subsection)
766 CALL section_release(subsection)
767
768 CALL keyword_create(keyword, __location__, name="ENERGY", &
769 description="How to determine the total energy.", &
770 usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
771 enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
772 enum_i_vals=[xc_pot_energy_none, &
773 xc_pot_energy_xc_functional, &
774 xc_pot_energy_xc_functional, &
775 xc_pot_energy_sum_eigenvalues, &
776 xc_pot_energy_sum_eigenvalues], &
777 default_i_val=xc_pot_energy_none)
778 CALL section_add_keyword(section, keyword)
779 CALL keyword_release(keyword)
780
781 END SUBROUTINE create_xc_potential_section
782
783! **************************************************************************************************
784!> \brief creates the structure of the section needed to select an xc kernel
785!> \param section the section that will be created
786!> \author JGH
787! **************************************************************************************************
788 SUBROUTINE create_xc_kernel_section(section)
789 TYPE(section_type), POINTER :: section
790
791 TYPE(keyword_type), POINTER :: keyword
792
793 cpassert(.NOT. ASSOCIATED(section))
794 CALL section_create(section, __location__, name="XC_KERNEL", &
795 description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
796 "to kernels that are not derived from an xc functional, but rather are "// &
797 "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
798 "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
799 n_keywords=1, n_subsections=1, repeats=.false.)
800
801 NULLIFY (keyword)
802 CALL keyword_create( &
803 keyword, __location__, name="_SECTION_PARAMETERS_", &
804 description="Selection of kernel functionals.", &
805 usage="&XC_KERNEL LDAfxc", &
806 enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
807 enum_i_vals=[fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none], &
808 enum_desc=s2a("Fxc based on LDA PADE approximation", &
809 "Fxc based on LDA functionals", &
810 "Fxc model from fit to PBE functional", &
811 "NONE"), &
812 default_i_val=fxc_none, &
813 lone_keyword_i_val=fxc_none)
814 CALL section_add_keyword(section, keyword)
815 CALL keyword_release(keyword)
816
817 CALL keyword_create(keyword, __location__, name="PARAMETER", &
818 description="List of parameters specific to the kernel function", &
819 usage="PARAMETER <REAL> .. <REAL>", &
820 type_of_var=real_t, n_var=-1)
821 CALL section_add_keyword(section, keyword)
822 CALL keyword_release(keyword)
823 CALL keyword_create(keyword, __location__, name="GAMMA", &
824 description="B97 GAMMA parameters [gx, gab, gaa]", &
825 usage="GAMMA <REAL> <REAL> <REAL>", &
826 default_r_vals=[0.004_dp, 0.006_dp, 0.2_dp], &
827 type_of_var=real_t, n_var=3)
828 CALL section_add_keyword(section, keyword)
829 CALL keyword_release(keyword)
830 CALL keyword_create(keyword, __location__, name="C_XAA", &
831 description="B97 C parameters for exchange", &
832 usage="C_XAA <REAL> <REAL> <REAL>", &
833 default_r_vals=[1.0_dp, 0.63_dp, 0.94_dp], &
834 type_of_var=real_t, n_var=3)
835 CALL section_add_keyword(section, keyword)
836 CALL keyword_release(keyword)
837 CALL keyword_create(keyword, __location__, name="C_CAB", &
838 description="B97 C parameters for same spin correlation.", &
839 usage="C_CAB <REAL> <REAL> <REAL>", &
840 default_r_vals=[1.0_dp, 0.75_dp, -4.60_dp], &
841 type_of_var=real_t, n_var=3)
842 CALL section_add_keyword(section, keyword)
843 CALL keyword_release(keyword)
844 CALL keyword_create(keyword, __location__, name="C_CAA", &
845 description="B97 C parameters for opposite spin correlation.", &
846 usage="C_CAA <REAL> <REAL> <REAL>", &
847 default_r_vals=[0.17_dp, 2.35_dp, -2.55_dp], &
848 type_of_var=real_t, n_var=3)
849 CALL section_add_keyword(section, keyword)
850 CALL keyword_release(keyword)
851 CALL keyword_create(keyword, __location__, name="SCALE_X", &
852 description="Scaling parameter for exchange kernel.", &
853 usage="SCALE_X 0.2", default_r_val=1.0_dp)
854 CALL section_add_keyword(section, keyword)
855 CALL keyword_release(keyword)
856 CALL keyword_create(keyword, __location__, name="SCALE_C", &
857 description="Scaling parameter for correlation kernel.", &
858 usage="SCALE_C 0.2", default_r_val=1.0_dp)
859 CALL section_add_keyword(section, keyword)
860 CALL keyword_release(keyword)
861
862 END SUBROUTINE create_xc_kernel_section
863
864! **************************************************************************************************
865!> \brief creates the structure of the section needed to select an hfx kernel
866!> \param section the section that will be created
867!> \author JGH
868! **************************************************************************************************
869 SUBROUTINE create_hfx_kernel_section(section)
870 TYPE(section_type), POINTER :: section
871
872 TYPE(keyword_type), POINTER :: keyword
873 TYPE(section_type), POINTER :: subsection
874
875 cpassert(.NOT. ASSOCIATED(section))
876 CALL section_create(section, __location__, name="HFX_KERNEL", &
877 description="The hfx kernel to use. Cannot be combined with HF section.", &
878 n_keywords=1, n_subsections=2, repeats=.false.)
879
880 NULLIFY (subsection, keyword)
881 CALL keyword_create(keyword, __location__, name="DO_HFXSR", &
882 description="Switch to use the HFXSR (short range) kernel.", &
883 usage="DO_HFXSR T/F", default_l_val=.false., &
884 lone_keyword_l_val=.true.)
885 CALL section_add_keyword(section, keyword)
886 CALL keyword_release(keyword)
887 NULLIFY (subsection, keyword)
888 CALL keyword_create(keyword, __location__, name="HFXSR_PRIMBAS", &
889 description="Default number of primitives in ADMM basis in HFXSR. "// &
890 "0 indicates the use of a contracted minimal basis. ", &
891 usage="HFXSR_PRIMBAS 3", default_i_val=0)
892 CALL section_add_keyword(section, keyword)
893 CALL keyword_release(keyword)
894
895 CALL create_hfx_section(subsection)
896 CALL section_add_subsection(section, subsection)
897 CALL section_release(subsection)
898
899 CALL section_create(subsection, __location__, name="HFXLR", &
900 description="Uses the HFXLR (long range) kernel", &
901 n_keywords=2, n_subsections=0, repeats=.false.)
902 CALL keyword_create(keyword, __location__, name="RCUT", &
903 description="Value of lower range cutoff of interaction [Bohr]", &
904 usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
905 CALL section_add_keyword(subsection, keyword)
906 CALL keyword_release(keyword)
907 CALL keyword_create(keyword, __location__, name="SCALE", &
908 description="Scaling parameter for HFX kernel.", &
909 usage="SCALE 0.25", default_r_val=1.00_dp)
910 CALL section_add_keyword(subsection, keyword)
911 CALL keyword_release(keyword)
912 CALL section_add_subsection(section, subsection)
913 CALL section_release(subsection)
914
915 END SUBROUTINE create_hfx_kernel_section
916! **************************************************************************************************
917!> \brief creates the structure of the section needed for vdW potentials
918!> \param section the section that will be created
919!> \author jgh
920! **************************************************************************************************
921 SUBROUTINE create_vdw_potential_section(section)
922 TYPE(section_type), POINTER :: section
923
924 TYPE(keyword_type), POINTER :: keyword
925 TYPE(section_type), POINTER :: newsection, print_key, subsection
926
927 cpassert(.NOT. ASSOCIATED(section))
928 CALL section_create(section, __location__, name="vdw_potential", &
929 description="This section combines all possible additional dispersion "// &
930 "corrections to the normal XC functionals. This can be more functionals "// &
931 "or simple empirical pair potentials. ", &
932 citations=[grimme2006, tran2013], &
933 n_keywords=1, n_subsections=1, repeats=.false.)
934
935 NULLIFY (subsection, keyword)
936 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
937 variants=s2a("DISPERSION_FUNCTIONAL"), &
938 description="Type of dispersion/vdW functional or potential to use", &
939 usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
940 enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
941 enum_i_vals=[xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc], &
942 enum_desc=s2a("No dispersion/van der Waals functional", &
943 "Pair potential van der Waals density functional", &
944 "Nonlocal van der Waals density functional"), &
945 default_i_val=xc_vdw_fun_none)
946 CALL section_add_keyword(section, keyword)
947 CALL keyword_release(keyword)
948
949 CALL section_create(subsection, __location__, name="PAIR_POTENTIAL", &
950 description="Information on the pair potential to calculate dispersion", &
951 n_keywords=5, n_subsections=0, repeats=.true.)
952 CALL keyword_create(keyword, __location__, name="R_CUTOFF", &
953 variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
954 description="Range of potential. The cutoff will be 2 times this value. "// &
955 "In the case of D4 it will be used for the 3-body term", &
956 usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
957 unit_str="angstrom")
958 CALL section_add_keyword(subsection, keyword)
959 CALL keyword_release(keyword)
960 CALL keyword_create(keyword, __location__, name="D4_CUTOFF", &
961 description="Range of potential. The cutoff will be 2 times this value. "// &
962 "Only used for the 2-body term of D4", &
963 usage="D4_CUTOFF 30.0", 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_CN_CUTOFF", &
968 description="Coordination number cutoff for D4", &
969 usage="D4_CN_CUTOFF 30.0", default_r_val=-1.0_dp, &
970 unit_str="angstrom")
971 CALL section_add_keyword(subsection, keyword)
972 CALL keyword_release(keyword)
973 CALL keyword_create(keyword, __location__, name="TYPE", &
974 description="Type of potential", &
975 citations=[grimme2006, grimme2010, grimme2011, caldeweyher2020], &
976 usage="TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)", &
977 enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
978 enum_i_vals=[vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
979 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4], &
980 enum_desc=s2a("Grimme D2 method", &
981 "Grimme D3 method (zero damping)", &
982 "Grimme D3 method (Becke-Johnson damping)", &
983 "Grimme D4 method"), &
984 default_i_val=vdw_pairpot_dftd3)
985 CALL section_add_keyword(subsection, keyword)
986 CALL keyword_release(keyword)
987 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
988 description="Name of the parameter file, may include a path (not used for D4)", &
989 usage="PARAMETER_FILE_NAME <FILENAME>", &
990 default_lc_val="dftd3.dat")
991 CALL section_add_keyword(subsection, keyword)
992 CALL keyword_release(keyword)
993 CALL keyword_create(keyword, __location__, name="REFERENCE_FUNCTIONAL", &
994 description="Use parameters for this specific density functional. "// &
995 "For available D3 and D3(BJ) parameters see: "// &
996 "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
997 "For the defintion of D4 parameters see: "// &
998 "<https://github.com/dftd4/dftd4>.", &
999 usage="REFERENCE_FUNCTIONAL <functional>", &
1000 type_of_var=char_t)
1001 CALL section_add_keyword(subsection, keyword)
1002 CALL keyword_release(keyword)
1003 CALL keyword_create(keyword, __location__, name="D4_REFERENCE_CODE", &
1004 description="Calculate D4 energy using external library.", &
1005 usage="D4_REFERENCE_CODE", default_l_val=.true., &
1006 lone_keyword_l_val=.true.)
1007 CALL section_add_keyword(subsection, keyword)
1008 CALL keyword_release(keyword)
1009 CALL keyword_create(keyword, __location__, name="D4_DEBUG", &
1010 description="Debug output for D4 method using reference code.", &
1011 usage="D4_DEBUG", default_l_val=.false., &
1012 lone_keyword_l_val=.true.)
1013 CALL section_add_keyword(subsection, keyword)
1014 CALL keyword_release(keyword)
1015 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
1016 variants=["SCALING"], &
1017 description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// &
1018 " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1019 usage="SCALING 0.2", default_r_val=0._dp)
1020 CALL section_add_keyword(subsection, keyword)
1021 CALL keyword_release(keyword)
1022 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
1023 variants=["EXP_PRE"], &
1024 description="Prefactor in exponential damping factor (DFT-D2 potential)", &
1025 usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1026 CALL section_add_keyword(subsection, keyword)
1027 CALL keyword_release(keyword)
1028 CALL keyword_create(keyword, __location__, name="EPS_CN", &
1029 description="Cutoff value for coordination number function (DFT-D3 method)", &
1030 usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1031 CALL section_add_keyword(subsection, keyword)
1032 CALL keyword_release(keyword)
1033 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
1034 description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method."// &
1035 " If omitted, CP2K attempts"// &
1036 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1037 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1038 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1039 CALL section_add_keyword(subsection, keyword)
1040 CALL keyword_release(keyword)
1041 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
1042 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method."// &
1043 " If omitted, CP2K attempts"// &
1044 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1045 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1046 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1047 CALL section_add_keyword(subsection, keyword)
1048 CALL keyword_release(keyword)
1049 CALL keyword_create(keyword, __location__, name="D4_SCALING", &
1050 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method."// &
1051 " If omitted, CP2K attempts"// &
1052 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1053 usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1054 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1055 CALL section_add_keyword(subsection, keyword)
1056 CALL keyword_release(keyword)
1057 CALL keyword_create(keyword, __location__, name="CALCULATE_C9_TERM", &
1058 description="Calculate C9 terms in DFT-D3 model", &
1059 usage="CALCULATE_C9_TERM", default_l_val=.false., &
1060 lone_keyword_l_val=.true.)
1061 CALL section_add_keyword(subsection, keyword)
1062 CALL keyword_release(keyword)
1063 CALL keyword_create(keyword, __location__, name="REFERENCE_C9_TERM", &
1064 description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1065 usage="REFERENCE_C9_TERM", default_l_val=.false., &
1066 lone_keyword_l_val=.true.)
1067 CALL section_add_keyword(subsection, keyword)
1068 CALL keyword_release(keyword)
1069 CALL keyword_create(keyword, __location__, name="FACTOR_S9_TERM", &
1070 description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1071 usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1072 CALL section_add_keyword(subsection, keyword)
1073 CALL keyword_release(keyword)
1074 CALL keyword_create(keyword, __location__, name="LONG_RANGE_CORRECTION", &
1075 description="Calculate a long range correction to the DFT-D3 model."// &
1076 " WARNING: Use with care! Only for isotropic dense systems.", &
1077 usage="LONG_RANGE_CORRECTION", default_l_val=.false., &
1078 lone_keyword_l_val=.true.)
1079 CALL section_add_keyword(subsection, keyword)
1080 CALL keyword_release(keyword)
1081 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION", &
1082 description="Calculate a short-range bond correction to the DFT-D3 model", &
1083 usage="SHORT_RANGE_CORRECTION", default_l_val=.false., &
1084 lone_keyword_l_val=.true.)
1085 CALL section_add_keyword(subsection, keyword)
1086 CALL keyword_release(keyword)
1087 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1088 description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1089 "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1090 "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1091 usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=[0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp], &
1092 n_var=4, type_of_var=real_t)
1093 CALL section_add_keyword(subsection, keyword)
1094 CALL keyword_release(keyword)
1095 ! KG molecular corrections
1096 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION", &
1097 description="Calculate a intermolecular correction to the DFT-D3 model", &
1098 usage="MOLECULE_CORRECTION", default_l_val=.false., &
1099 lone_keyword_l_val=.true.)
1100 CALL section_add_keyword(subsection, keyword)
1101 CALL keyword_release(keyword)
1102 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION_C8", &
1103 description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1104 usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1105 CALL section_add_keyword(subsection, keyword)
1106 CALL keyword_release(keyword)
1107 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1108 description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1109 " Needs PRINT_DFTD section to be specified.", &
1110 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1111 lone_keyword_l_val=.true.)
1112 CALL section_add_keyword(subsection, keyword)
1113 CALL keyword_release(keyword)
1114
1115 ! Set coordination numbers by atom numbers
1116 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND", &
1117 description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1118 usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.false., &
1119 n_var=-1, type_of_var=integer_t)
1120 CALL section_add_keyword(subsection, keyword)
1121 CALL keyword_release(keyword)
1122
1123 ! Ignore selected pair interactins
1124 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND_PAIR", &
1125 description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1126 usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.true., &
1127 n_var=2, type_of_var=integer_t)
1128 CALL section_add_keyword(subsection, keyword)
1129 CALL keyword_release(keyword)
1130
1131 ! Set coordination numbers by atom kinds
1132 CALL keyword_create(keyword, __location__, name="KIND_COORDINATION_NUMBERS", &
1133 description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1134 usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.true., &
1135 n_var=-1, type_of_var=char_t)
1136 CALL section_add_keyword(subsection, keyword)
1137 CALL keyword_release(keyword)
1138 ! Set coordination numbers by atom numbers
1139 CALL keyword_create(keyword, __location__, name="ATOM_COORDINATION_NUMBERS", &
1140 description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1141 usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.true., &
1142 n_var=-1, type_of_var=char_t)
1143 CALL section_add_keyword(subsection, keyword)
1144 CALL keyword_release(keyword)
1145
1146 ! parameter specification atom by atom
1147 CALL keyword_create(keyword, __location__, name="ATOMPARM", &
1148 description="Specifies parameters for atom types (in atomic units). If "// &
1149 "not provided default parameters are used (DFT-D2).", &
1150 usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1151 repeats=.true., n_var=-1, type_of_var=char_t)
1152 CALL section_add_keyword(subsection, keyword)
1153 CALL keyword_release(keyword)
1154
1155 NULLIFY (print_key)
1156 CALL cp_print_key_section_create(print_key, __location__, "PRINT_DFTD", &
1157 description="Controls the printing of some info about DFTD contributions", &
1158 print_level=high_print_level, add_last=add_last_numeric, filename="")
1159 CALL section_add_subsection(subsection, print_key)
1160 CALL section_release(print_key)
1161
1162 NULLIFY (newsection)
1163 CALL create_eeq_control_section(newsection)
1164 CALL section_add_subsection(subsection, newsection)
1165 CALL section_release(newsection)
1166
1167 CALL section_add_subsection(section, subsection)
1168 CALL section_release(subsection)
1169
1170 ! nonlocal section
1171 NULLIFY (subsection, keyword)
1172 CALL section_create(subsection, __location__, name="NON_LOCAL", &
1173 description="Information on the non local part of dispersion functionals. "// &
1174 "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1175 n_keywords=0, n_subsections=0, repeats=.true.)
1176
1177 CALL keyword_create(keyword, __location__, name="TYPE", &
1178 description="Type of functional (the corresponding kernel data file should be selected). "// &
1179 "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1180 usage="TYPE DRSLL", &
1181 enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1182 enum_i_vals=[vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10], &
1183 enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1184 "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1185 "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1186 citations=[tran2013], &
1187 default_i_val=vdw_nl_drsll)
1188 CALL section_add_keyword(subsection, keyword)
1189 CALL keyword_release(keyword)
1190 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1191 description="Extensive output for non local functionals", &
1192 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1193 lone_keyword_l_val=.true.)
1194 CALL section_add_keyword(subsection, keyword)
1195 CALL keyword_release(keyword)
1196 CALL keyword_create(keyword, __location__, name="KERNEL_FILE_NAME", &
1197 description="Name of the kernel data file, may include a path. "// &
1198 "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1199 "rVV10_kernel_table.dat is for rVV10.", &
1200 usage="KERNEL_FILE_NAME <FILENAME>", &
1201 default_lc_val="vdW_kernel_table.dat")
1202 CALL section_add_keyword(subsection, keyword)
1203 CALL keyword_release(keyword)
1204 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1205 description="The cutoff of the FFT grid used in the calculation "// &
1206 "of the nonlocal vdW functional [Ry].", &
1207 usage="CUTOFF 300", &
1208 default_r_val=-1._dp, unit_str="Ry")
1209 CALL section_add_keyword(subsection, keyword)
1210 CALL keyword_release(keyword)
1211 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1212 description="Parameters b and C of the rVV10 functional", &
1213 usage="PARAMETERS 6.3 0.0093", &
1214 type_of_var=real_t, default_r_vals=[6.3_dp, 0.0093_dp], n_var=2)
1215 CALL section_add_keyword(subsection, keyword)
1216 CALL keyword_release(keyword)
1217 CALL keyword_create(keyword, __location__, name="SCALE", &
1218 description="Scales the energy contribution of the rVV10 functional", &
1219 usage="SCALE 1.0", &
1220 type_of_var=real_t, default_r_val=1.0_dp)
1221 CALL section_add_keyword(subsection, keyword)
1222 CALL keyword_release(keyword)
1223
1224 CALL section_add_subsection(section, subsection)
1225 CALL section_release(subsection)
1226
1227 END SUBROUTINE create_vdw_potential_section
1228
1229! **************************************************************************************************
1230!> \brief creates the structure of the section needed for gCP potentials
1231!> \param section the section that will be created
1232!> \author jgh
1233! **************************************************************************************************
1234 SUBROUTINE create_gcp_potential_section(section)
1235 TYPE(section_type), POINTER :: section
1236
1237 TYPE(keyword_type), POINTER :: keyword
1238
1239 cpassert(.NOT. ASSOCIATED(section))
1240 CALL section_create(section, __location__, name="gcp_potential", &
1241 description="This section combines geometrical counterpoise potentials."// &
1242 " This is a simple empirical pair potential to correct for BSSE. ", &
1243 citations=[kruse2012], &
1244 n_keywords=1, n_subsections=1, repeats=.false.)
1245
1246 NULLIFY (keyword)
1247 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1248 description="Name of the parameter file, may include a path", &
1249 usage="PARAMETER_FILE_NAME <FILENAME>", &
1250 default_lc_val="---")
1251 CALL section_add_keyword(section, keyword)
1252 CALL keyword_release(keyword)
1253
1254 CALL keyword_create(keyword, __location__, name="GLOBAL_PARAMETERS", &
1255 description="Global parameters of the gCP method."// &
1256 " Parameters are sigma, alpha, beta, eta from the original paper.", &
1257 usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1258 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1259 CALL section_add_keyword(section, keyword)
1260 CALL keyword_release(keyword)
1261
1262 CALL keyword_create(keyword, __location__, name="DELTA_ENERGY", &
1263 description="Specify the delta energy [Hartree] term for an atom kind", &
1264 usage="DELTA_ENERGY type value", &
1265 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["XX ", "0.0"])
1266 CALL section_add_keyword(section, keyword)
1267 CALL keyword_release(keyword)
1268
1269 CALL keyword_create(keyword, __location__, name="VERBOSE", &
1270 description="Verbose output for gCP calculation", &
1271 usage="VERBOSE logical_value", &
1272 default_l_val=.true., lone_keyword_l_val=.true.)
1273 CALL section_add_keyword(section, keyword)
1274 CALL keyword_release(keyword)
1275
1276 END SUBROUTINE create_gcp_potential_section
1277
1278! **************************************************************************************************
1279!> \brief creates the input section for the xc part
1280!> \param section the section to create
1281!> \author fawzi
1282! **************************************************************************************************
1283 SUBROUTINE create_xc_section(section)
1284 TYPE(section_type), POINTER :: section
1285
1286 TYPE(keyword_type), POINTER :: keyword
1287 TYPE(section_type), POINTER :: subsection
1288
1289 cpassert(.NOT. ASSOCIATED(section))
1290 CALL section_create(section, __location__, name="xc", &
1291 description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1292 n_keywords=5, n_subsections=2, repeats=.false.)
1293
1294 NULLIFY (subsection, keyword)
1295
1296 CALL keyword_create(keyword, __location__, name="density_cutoff", &
1297 description="The cutoff on the density used by the xc calculation", &
1298 usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1299 CALL section_add_keyword(section, keyword)
1300 CALL keyword_release(keyword)
1301
1302 CALL keyword_create(keyword, __location__, name="gradient_cutoff", &
1303 description="The cutoff on the gradient of the density used by the "// &
1304 "xc calculation", &
1305 usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1306 CALL section_add_keyword(section, keyword)
1307 CALL keyword_release(keyword)
1308
1309 CALL keyword_create(keyword, __location__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1310 description="Parameter for the smoothing procedure in xc calculation", &
1311 usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp)
1312 CALL section_add_keyword(section, keyword)
1313 CALL keyword_release(keyword)
1314
1315 CALL keyword_create(keyword, __location__, name="tau_cutoff", &
1316 description="The cutoff on tau used by the xc calculation", &
1317 usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1318 CALL section_add_keyword(section, keyword)
1319 CALL keyword_release(keyword)
1320
1321 CALL section_create(subsection, __location__, name="xc_grid", & !FM to do
1322 description="The xc parameters used when calculating the xc on the grid", &
1323 n_keywords=5, n_subsections=0, repeats=.false.)
1324 CALL keyword_create(keyword, __location__, name="xc_smooth_rho", &
1325 description="The density smoothing used for the xc calculation", &
1326 usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1327 enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1328 enum_i_vals=[xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1329 xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1330 xc_rho_spline3_smooth])
1331 CALL section_add_keyword(subsection, keyword)
1332 CALL keyword_release(keyword)
1333
1334 CALL keyword_create(keyword, __location__, name="xc_deriv", &
1335 description="The method used to compute the derivatives", &
1336 usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1337 enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1338 "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1339 enum_i_vals=[xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1340 xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1341 xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1342 xc_deriv_collocate])
1343 CALL section_add_keyword(subsection, keyword)
1344 CALL keyword_release(keyword)
1345
1346 CALL keyword_create(keyword, __location__, name="use_finer_grid", &
1347 description="Uses a finer grid only to calculate the xc", &
1348 usage="use_finer_grid", default_l_val=.false., &
1349 lone_keyword_l_val=.true.)
1350 CALL section_add_keyword(subsection, keyword)
1351 CALL keyword_release(keyword)
1352
1353 CALL keyword_create(keyword, __location__, name="2ND_DERIV_ANALYTICAL", &
1354 description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1355 usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.true., &
1356 lone_keyword_l_val=.true.)
1357 CALL section_add_keyword(section, keyword)
1358 CALL keyword_release(keyword)
1359
1360 CALL keyword_create(keyword, __location__, name="3RD_DERIV_ANALYTICAL", &
1361 description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1362 usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.true., &
1363 lone_keyword_l_val=.true.)
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1368 description="Step size in terms of the first order potential for the numerical "// &
1369 "evaluation of XC derivatives", &
1370 usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1371 CALL section_add_keyword(section, keyword)
1372 CALL keyword_release(keyword)
1373
1374 CALL keyword_create(keyword, __location__, name="NSTEPS", &
1375 description="Number of steps to consider in each direction for the numerical "// &
1376 "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1377 usage="NSTEPS 4", default_i_val=3)
1378 CALL section_add_keyword(section, keyword)
1379 CALL keyword_release(keyword)
1380
1381 CALL section_add_subsection(section, subsection)
1382 CALL section_release(subsection)
1383
1384 CALL create_xc_fun_section(subsection)
1385 CALL section_add_subsection(section, subsection)
1386 CALL section_release(subsection)
1387
1388 CALL create_hfx_section(subsection)
1389 CALL section_add_subsection(section, subsection)
1390 CALL section_release(subsection)
1391
1392 CALL create_mp2_section(subsection)
1393 CALL section_add_subsection(section, subsection)
1394 CALL section_release(subsection)
1395
1396 CALL create_adiabatic_section(subsection)
1397 CALL section_add_subsection(section, subsection)
1398 CALL section_release(subsection)
1399
1400 CALL create_xc_potential_section(subsection)
1401 CALL section_add_subsection(section, subsection)
1402 CALL section_release(subsection)
1403
1404 CALL create_xc_kernel_section(subsection)
1405 CALL section_add_subsection(section, subsection)
1406 CALL section_release(subsection)
1407
1408 CALL create_hfx_kernel_section(subsection)
1409 CALL section_add_subsection(section, subsection)
1410 CALL section_release(subsection)
1411
1412 CALL create_vdw_potential_section(subsection)
1413 CALL section_add_subsection(section, subsection)
1414 CALL section_release(subsection)
1415
1416 CALL create_gcp_potential_section(subsection)
1417 CALL section_add_subsection(section, subsection)
1418 CALL section_release(subsection)
1419
1420 END SUBROUTINE create_xc_section
1421
1422! **************************************************************************************************
1423!> \brief creates the section for adiabatic hybrid functionals
1424!> \param section ...
1425!> \author Manuel Guidon
1426! **************************************************************************************************
1427 SUBROUTINE create_adiabatic_section(section)
1428 TYPE(section_type), POINTER :: section
1429
1430 TYPE(keyword_type), POINTER :: keyword
1431
1432 cpassert(.NOT. ASSOCIATED(section))
1433 CALL section_create(section, __location__, name="ADIABATIC_RESCALING", &
1434 description="Parameters for self interaction corrected hybrid functionals", &
1435 n_keywords=0, n_subsections=0, repeats=.false.)
1436 NULLIFY (keyword)
1437 CALL keyword_create( &
1438 keyword, __location__, &
1439 name="FUNCTIONAL_TYPE", &
1440 description="Which Hybrid functional should be used. "// &
1441 "(Has to be consistent with the definitions in XC and HF).", &
1442 usage="FUNCTIONAL_TYPE MCY3", &
1443 enum_c_vals=s2a("MCY3"), &
1444 enum_i_vals=[do_adiabatic_hybrid_mcy3], &
1445 enum_desc=s2a("Use MCY3 hybrid functional"), &
1446 default_i_val=do_adiabatic_hybrid_mcy3)
1447 CALL section_add_keyword(section, keyword)
1448 CALL keyword_release(keyword)
1449
1450 NULLIFY (keyword)
1451 CALL keyword_create( &
1452 keyword, __location__, &
1453 name="LAMBDA", &
1454 description="The point to be used along the adiabatic curve (0 &lt; &lambda; &lt; 1)", &
1455 usage="LAMBDA 0.71", &
1456 default_r_val=0.71_dp)
1457 CALL section_add_keyword(section, keyword)
1458 CALL keyword_release(keyword)
1459
1460 NULLIFY (keyword)
1461 CALL keyword_create( &
1462 keyword, __location__, &
1463 name="OMEGA", &
1464 description="Long-range parameter", &
1465 usage="OMEGA 0.2", &
1466 default_r_val=0.2_dp)
1467 CALL section_add_keyword(section, keyword)
1468 CALL keyword_release(keyword)
1469
1470 NULLIFY (keyword)
1471 CALL keyword_create( &
1472 keyword, __location__, &
1473 name="FUNCTIONAL_MODEL", &
1474 description="Which model for the coupling constant integration should be used. ", &
1475 usage="FUNCTIONAL_MODEL PADE", &
1476 enum_c_vals=s2a("PADE"), &
1477 enum_i_vals=[do_adiabatic_model_pade], &
1478 enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
1479 default_i_val=do_adiabatic_model_pade)
1480 CALL section_add_keyword(section, keyword)
1481 CALL keyword_release(keyword)
1482 END SUBROUTINE create_adiabatic_section
1483
1484END 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:555
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:555
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:555
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:606
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:599
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:555
input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:568
input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:568
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:602
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:555
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:829
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:599
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:555
input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:568
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:602
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:555
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:555
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:555
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:606
input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:626
input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:626
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:832
input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:626
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:606
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:154
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:602
input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:568
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:599
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:555
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:555
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:602
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:555
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:154
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:1284
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