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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 2000-2024 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, goedecker1996, grimme2006, grimme2010, grimme2011, &
17 heyd2004, kruse2012, lee1988, ortiz1994, perdew1981, perdew1996, perdew2008, proynov2007, &
18 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 input_constants, ONLY: &
23 do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, fxc_funct_gga, fxc_funct_lda, &
24 fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10, &
25 vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, xc_funct_b3lyp, &
26 xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, &
27 xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, &
28 xc_pot_energy_none, xc_pot_energy_sum_eigenvalues, xc_pot_energy_xc_functional, &
29 xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
30 USE input_cp2k_hfx, ONLY: create_hfx_section
31 USE input_cp2k_mp2, ONLY: create_mp2_section
32 USE input_keyword_types, ONLY: keyword_create,&
33 keyword_release,&
34 keyword_type
35 USE input_section_types, ONLY: section_add_keyword,&
36 section_add_subsection,&
37 section_create,&
38 section_release,&
39 section_type
40 USE input_val_types, ONLY: char_t,&
41 integer_t,&
42 real_t
43 USE kinds, ONLY: dp
44 USE string_utilities, ONLY: s2a
45 USE xc_input_constants, ONLY: &
46 c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
47 ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, xalpha, xc_b97_3c, &
48 xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_debug_new_routine, &
49 xc_default_f_routine, xc_deriv_collocate, xc_deriv_nn10_smooth, xc_deriv_nn50_smooth, &
50 xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, xc_deriv_spline3, &
51 xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, xc_rho_nn10, xc_rho_nn50, &
52 xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, xc_test_lsd_f_routine, &
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.", &
81 n_keywords=0, n_subsections=4, repeats=.false., &
82 citations=(/ortiz1994, becke1988, perdew1996, zhang1998, lee1988, &
83 heyd2004, vosko1980, goedecker1996, perdew1981, &
84 tao2003, wellendorff2012/))
85
86 NULLIFY (subsection, keyword)
87 CALL keyword_create( &
88 keyword, __location__, name="_SECTION_PARAMETERS_", &
89 description="Shortcut for the most common functional combinations.", &
90 usage="&xc_functional BLYP", &
91 enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
92 "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
93 enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
94 xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
95 enum_desc=s2a("B3LYP", &
96 "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
97 "BLYP", "BP", "PADE", "Alias for PADE", &
98 "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
99 "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
100 "BEEFVDW", "NO_SHORTCUT", "NONE"), &
101 default_i_val=xc_funct_no_shortcut, &
102 lone_keyword_i_val=xc_funct_no_shortcut)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL section_create(subsection, __location__, name="BECKE88", &
107 description="Uses the Becke 88 exchange functional", &
108 n_keywords=0, n_subsections=0, repeats=.false., &
109 citations=(/becke1988/))
110 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
111 description="activates the functional", &
112 lone_keyword_l_val=.true., default_l_val=.false.)
113 CALL section_add_keyword(subsection, keyword)
114 CALL keyword_release(keyword)
115 CALL keyword_create( &
116 keyword, __location__, name="scale_x", &
117 description="scales the exchange part of the functional", &
118 default_r_val=1._dp)
119 CALL section_add_keyword(subsection, keyword)
120 CALL keyword_release(keyword)
121
122 CALL section_add_subsection(section, subsection)
123 CALL section_release(subsection)
124
125 CALL section_create(subsection, __location__, name="LYP_ADIABATIC", &
126 description="Uses the LYP correlation functional in an adiabatic fashion", &
127 n_keywords=0, n_subsections=0, repeats=.false., &
128 citations=(/lee1988/))
129 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
130 description="activates the functional", &
131 lone_keyword_l_val=.true., default_l_val=.false.)
132 CALL section_add_keyword(subsection, keyword)
133 CALL keyword_release(keyword)
134 CALL keyword_create(keyword, __location__, name="LAMBDA", &
135 description="Defines the parameter of the adiabatic curve.", &
136 default_r_val=1._dp)
137 CALL section_add_keyword(subsection, keyword)
138 CALL keyword_release(keyword)
139
140 CALL section_add_subsection(section, subsection)
141 CALL section_release(subsection)
142
143 CALL section_create(subsection, __location__, name="BECKE88_LR_ADIABATIC", &
144 description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
145 n_keywords=0, n_subsections=0, repeats=.false., &
146 citations=(/becke1988/))
147 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
148 description="activates the functional", &
149 lone_keyword_l_val=.true., default_l_val=.false.)
150 CALL section_add_keyword(subsection, keyword)
151 CALL keyword_release(keyword)
152 CALL keyword_create(keyword, __location__, name="scale_x", &
153 description="scales the exchange part of the functional", &
154 default_r_val=1._dp)
155 CALL section_add_keyword(subsection, keyword)
156 CALL keyword_release(keyword)
157 CALL keyword_create(keyword, __location__, name="OMEGA", &
158 description="Potential parameter in erf(omega*r)/r", &
159 default_r_val=1._dp)
160 CALL section_add_keyword(subsection, keyword)
161 CALL keyword_release(keyword)
162 CALL keyword_create(keyword, __location__, name="LAMBDA", &
163 description="Defines the parameter of the adiabatic curve", &
164 default_r_val=1._dp)
165 CALL section_add_keyword(subsection, keyword)
166 CALL keyword_release(keyword)
167
168 CALL section_add_subsection(section, subsection)
169 CALL section_release(subsection)
170
171 CALL section_create(subsection, __location__, name="BECKE88_LR", &
172 description="Uses the Becke 88 longrange exchange functional", &
173 n_keywords=0, n_subsections=0, repeats=.false., &
174 citations=(/becke1988/))
175 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
176 description="activates the functional", &
177 lone_keyword_l_val=.true., default_l_val=.false.)
178 CALL section_add_keyword(subsection, keyword)
179 CALL keyword_release(keyword)
180 CALL keyword_create(keyword, __location__, name="scale_x", &
181 description="scales the exchange part of the functional", &
182 default_r_val=1._dp)
183 CALL section_add_keyword(subsection, keyword)
184 CALL keyword_release(keyword)
185 CALL keyword_create(keyword, __location__, name="OMEGA", &
186 description="Potential parameter in erf(omega*r)/r", &
187 default_r_val=1._dp)
188 CALL section_add_keyword(subsection, keyword)
189 CALL keyword_release(keyword)
190
191 CALL section_add_subsection(section, subsection)
192 CALL section_release(subsection)
193
194 CALL section_create(subsection, __location__, name="LYP", &
195 description="Uses the LYP functional", &
196 n_keywords=0, n_subsections=0, repeats=.false., &
197 citations=(/lee1988/))
198 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
199 description="activates the functional", &
200 lone_keyword_l_val=.true., default_l_val=.false.)
201 CALL section_add_keyword(subsection, keyword)
202 CALL keyword_release(keyword)
203 CALL keyword_create(keyword, __location__, name="scale_c", &
204 description="scales the correlation part of the functional", &
205 default_r_val=1._dp)
206 CALL section_add_keyword(subsection, keyword)
207 CALL keyword_release(keyword)
208 CALL section_add_subsection(section, subsection)
209 CALL section_release(subsection)
210
211 CALL section_create(subsection, __location__, name="PADE", &
212 description="Uses the PADE functional", &
213 n_keywords=0, n_subsections=0, repeats=.false., &
214 citations=(/goedecker1996/))
215 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
216 description="activates the functional", &
217 lone_keyword_l_val=.true., default_l_val=.false.)
218 CALL section_add_keyword(subsection, keyword)
219 CALL keyword_release(keyword)
220 CALL section_add_subsection(section, subsection)
221 CALL section_release(subsection)
222
223 CALL section_create(subsection, __location__, name="HCTH", &
224 description="Uses the HCTH class of functionals", &
225 n_keywords=0, n_subsections=0, repeats=.false.)
226 CALL keyword_create(keyword, __location__, name="PARAMETER_SET", &
227 description="Which version of the parameters should be used", &
228 usage="PARAMETER_SET 407", &
229 enum_c_vals=(/"93 ", "120", "147", "407", "HLE"/), &
230 enum_i_vals=(/93, 120, 147, 407, 408/), &
231 default_i_val=120)
232 CALL section_add_keyword(subsection, keyword)
233 CALL keyword_release(keyword)
234 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
235 description="activates the functional", &
236 lone_keyword_l_val=.true., default_l_val=.false.)
237 CALL section_add_keyword(subsection, keyword)
238 CALL keyword_release(keyword)
239 CALL section_add_subsection(section, subsection)
240 CALL section_release(subsection)
241
242 CALL section_create(subsection, __location__, name="OPTX", &
243 description="Uses the OPTX functional", &
244 n_keywords=0, n_subsections=0, repeats=.false.)
245 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
246 description="activates the functional", &
247 lone_keyword_l_val=.true., default_l_val=.false.)
248 CALL section_add_keyword(subsection, keyword)
249 CALL keyword_release(keyword)
250 CALL keyword_create(keyword, __location__, name="scale_x", &
251 description="scales the exchange part of the functional", &
252 default_r_val=1._dp)
253 CALL section_add_keyword(subsection, keyword)
254 CALL keyword_release(keyword)
255 CALL keyword_create(keyword, __location__, name="a1", &
256 description="OPTX a1 coefficient", &
257 default_r_val=1.05151_dp)
258 CALL section_add_keyword(subsection, keyword)
259 CALL keyword_release(keyword)
260 CALL keyword_create(keyword, __location__, name="a2", &
261 description="OPTX a2 coefficient", &
262 default_r_val=1.43169_dp)
263 CALL section_add_keyword(subsection, keyword)
264 CALL keyword_release(keyword)
265 CALL keyword_create(keyword, __location__, name="gamma", &
266 description="OPTX gamma coefficient", &
267 default_r_val=0.006_dp)
268 CALL section_add_keyword(subsection, keyword)
269 CALL keyword_release(keyword)
270 CALL section_add_subsection(section, subsection)
271 CALL section_release(subsection)
272
273 CALL libxc_add_sections(section)
274
275 CALL section_create(subsection, __location__, name="CS1", &
276 description="Uses the CS1 functional", &
277 n_keywords=0, n_subsections=0, repeats=.false.)
278 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
279 description="activates the functional", &
280 lone_keyword_l_val=.true., default_l_val=.false.)
281 CALL section_add_keyword(subsection, keyword)
282 CALL keyword_release(keyword)
283 CALL section_add_subsection(section, subsection)
284 CALL section_release(subsection)
285
286 CALL section_create(subsection, __location__, name="XGGA", &
287 description="Uses one of the XGGA functionals (optimized versions of "// &
288 "some of these functionals might be available outside this section).", &
289 n_keywords=1, n_subsections=0, repeats=.false.)
290 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
291 description="activates the functional", &
292 lone_keyword_l_val=.true., default_l_val=.false.)
293 CALL section_add_keyword(subsection, keyword)
294 CALL keyword_release(keyword)
295 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
296 description="Which one of the XGGA functionals should be used", &
297 usage="FUNCTIONAL PW86X", &
298 enum_c_vals=(/ &
299 "BECKE88X", &
300 "PW86X ", &
301 "PW91X ", &
302 "PBEX ", &
303 "REV_PBEX", &
304 "OPTX ", &
305 "EV93 "/), &
306 enum_i_vals=(/xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93/), &
307 default_i_val=xgga_b88x)
308 CALL section_add_keyword(subsection, keyword)
309 CALL keyword_release(keyword)
310 CALL section_add_subsection(section, subsection)
311 CALL section_release(subsection)
312
313 CALL section_create(subsection, __location__, name="KE_GGA", &
314 description="Uses one of the KE_GGA functionals (optimized versions of "// &
315 "some of these functionals might be available outside this section). "// &
316 "These functionals are needed for the computation of the kinetic "// &
317 "energy in the Kim-Gordon method.", &
318 n_keywords=1, n_subsections=0, repeats=.false.)
319 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
320 description="activates the functional", &
321 lone_keyword_l_val=.true., default_l_val=.false.)
322 CALL section_add_keyword(subsection, keyword)
323 CALL keyword_release(keyword)
324 CALL keyword_create(keyword, __location__, name="FUNCTIONAL", &
325 description="Which one of the KE_GGA functionals should be used", &
326 usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
327 enum_c_vals=(/"OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "/), &
328 enum_i_vals=(/ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe/), &
329 enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
330 "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
331 "Uses Lee, Lee, and Parr functional", &
332 "Uses Perdew and Wang's 1986 functional", &
333 "Uses Perdew and Wang's 1991 functional", &
334 "Uses Lembarki and Chermette functional", &
335 "Uses Thakkar functional", &
336 "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
337 default_i_val=ke_llp)
338 CALL section_add_keyword(subsection, keyword)
339 CALL keyword_release(keyword)
340 CALL section_add_subsection(section, subsection)
341 CALL section_release(subsection)
342
343 CALL section_create(subsection, __location__, name="P86C", &
344 description="Uses the P86C functional", &
345 n_keywords=0, n_subsections=0, repeats=.false.)
346 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
347 description="activates the functional", &
348 lone_keyword_l_val=.true., default_l_val=.false.)
349 CALL section_add_keyword(subsection, keyword)
350 CALL keyword_release(keyword)
351 CALL keyword_create(keyword, __location__, name="scale_c", &
352 description="scales the correlation part of the functional", &
353 default_r_val=1._dp)
354 CALL section_add_keyword(subsection, keyword)
355 CALL keyword_release(keyword)
356 CALL section_add_subsection(section, subsection)
357 CALL section_release(subsection)
358
359 CALL section_create(subsection, __location__, name="PW92", &
360 description="Uses the PerdewWang correlation functional.", &
361 n_keywords=1, n_subsections=0, repeats=.false.)
362 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
363 description="activates the functional", &
364 lone_keyword_l_val=.true., default_l_val=.false.)
365 CALL section_add_keyword(subsection, keyword)
366 CALL keyword_release(keyword)
367 CALL keyword_create(keyword, __location__, name="SCALE", &
368 description="Scaling of the energy functional", &
369 default_r_val=1.0_dp)
370 CALL section_add_keyword(subsection, keyword)
371 CALL keyword_release(keyword)
372 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
373 description="Which one of parametrizations should be used", &
374 usage="PARAMETRIZATION DMC", &
375 enum_c_vals=(/ &
376 "ORIGINAL", &
377 "DMC ", &
378 "VMC "/), &
379 enum_i_vals=(/c_pw92, c_pw92dmc, c_pw92vmc/), &
380 default_i_val=c_pw92)
381 CALL section_add_keyword(subsection, keyword)
382 CALL keyword_release(keyword)
383 CALL section_add_subsection(section, subsection)
384 CALL section_release(subsection)
385
386 CALL section_create(subsection, __location__, name="PZ81", &
387 description="Uses the PZ functional.", &
388 n_keywords=1, n_subsections=0, repeats=.false., &
389 citations=(/perdew1981, ortiz1994/))
390 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
391 description="activates the functional", &
392 lone_keyword_l_val=.true., default_l_val=.false.)
393 CALL section_add_keyword(subsection, keyword)
394 CALL keyword_release(keyword)
395 CALL keyword_create(keyword, __location__, name="PARAMETRIZATION", &
396 description="Which one of parametrizations should be used", &
397 usage="PARAMETRIZATION DMC", &
398 enum_c_vals=(/ &
399 "ORIGINAL", &
400 "DMC ", &
401 "VMC "/), &
402 enum_i_vals=(/c_pz, c_pzdmc, c_pzvmc/), &
403 default_i_val=pz_orig)
404 CALL section_add_keyword(subsection, keyword)
405 CALL keyword_release(keyword)
406 CALL keyword_create(keyword, __location__, name="scale_c", &
407 description="scales the correlation part of the functional", &
408 default_r_val=1._dp)
409 CALL section_add_keyword(subsection, keyword)
410 CALL keyword_release(keyword)
411 CALL section_add_subsection(section, subsection)
412 CALL section_release(subsection)
413
414 CALL section_create(subsection, __location__, name="TFW", &
415 description="Uses the TFW functional", &
416 n_keywords=0, n_subsections=0, repeats=.false.)
417 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
418 description="activates the functional", &
419 lone_keyword_l_val=.true., default_l_val=.false.)
420 CALL section_add_keyword(subsection, keyword)
421 CALL keyword_release(keyword)
422 CALL section_add_subsection(section, subsection)
423 CALL section_release(subsection)
424
425 CALL section_create(subsection, __location__, name="TF", &
426 description="Uses the TF functional", &
427 n_keywords=0, n_subsections=0, repeats=.false.)
428 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
429 description="activates the functional", &
430 lone_keyword_l_val=.true., default_l_val=.false.)
431 CALL section_add_keyword(subsection, keyword)
432 CALL keyword_release(keyword)
433 CALL section_add_subsection(section, subsection)
434 CALL section_release(subsection)
435
436 CALL section_create(subsection, __location__, name="VWN", &
437 description="Uses the VWN functional", &
438 n_keywords=0, n_subsections=0, repeats=.false., &
439 citations=(/vosko1980/))
440 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
441 description="activates the functional", &
442 lone_keyword_l_val=.true., default_l_val=.false.)
443 CALL section_add_keyword(subsection, keyword)
444 CALL keyword_release(keyword)
445 CALL keyword_create(keyword, __location__, name="scale_c", &
446 description="scales the correlation part of the functional", &
447 default_r_val=1._dp)
448 CALL section_add_keyword(subsection, keyword)
449 CALL keyword_release(keyword)
450
451 CALL keyword_create(keyword, __location__, name="FUNCTIONAL_TYPE", &
452 description="Which version of the VWN functional should be used", &
453 usage="FUNCTIONAL_TYPE VWN5", &
454 enum_c_vals=s2a("VWN5", "VWN3"), &
455 enum_i_vals=(/do_vwn5, do_vwn3/), &
456 enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
457 "This version is the default in Gaussian, but not recommended. "// &
458 "Notice that it is also employed in Gaussian's default version of B3LYP"), &
459 default_i_val=do_vwn5)
460
461 CALL section_add_keyword(subsection, keyword)
462 CALL keyword_release(keyword)
463 CALL section_add_subsection(section, subsection)
464 CALL section_release(subsection)
465
466 CALL section_create(subsection, __location__, name="XALPHA", &
467 description="Uses the XALPHA (SLATER) functional.", &
468 n_keywords=1, n_subsections=0, repeats=.false.)
469 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
470 description="activates the functional", &
471 lone_keyword_l_val=.true., default_l_val=.false.)
472 CALL section_add_keyword(subsection, keyword)
473 CALL keyword_release(keyword)
474 CALL keyword_create(keyword, __location__, name="XA", &
475 description="Value of the xa parameter (this does not change the exponent, "// &
476 "just the mixing)", &
477 usage="XA 0.7", default_r_val=2._dp/3._dp)
478 CALL section_add_keyword(subsection, keyword)
479 CALL keyword_release(keyword)
480 CALL keyword_create(keyword, __location__, name="scale_x", &
481 description="scales the exchange part of the functional", &
482 default_r_val=1._dp)
483 CALL section_add_keyword(subsection, keyword)
484 CALL keyword_release(keyword)
485 CALL section_add_subsection(section, subsection)
486 CALL section_release(subsection)
487
488 CALL section_create(subsection, __location__, name="TPSS", &
489 description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
490 "In such cases, use the LIBXC version instead.", &
491 n_keywords=0, n_subsections=0, repeats=.false., &
492 citations=(/tao2003/))
493 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
494 description="Activates the functional", &
495 lone_keyword_l_val=.true., default_l_val=.false.)
496 CALL section_add_keyword(subsection, keyword)
497 CALL keyword_release(keyword)
498 CALL keyword_create(keyword, __location__, name="scale_x", &
499 description="scales the exchange part of the functional", &
500 default_r_val=1._dp)
501 CALL section_add_keyword(subsection, keyword)
502 CALL keyword_release(keyword)
503 CALL keyword_create(keyword, __location__, name="scale_c", &
504 description="scales the correlation part of the functional", &
505 default_r_val=1._dp)
506 CALL section_add_keyword(subsection, keyword)
507 CALL keyword_release(keyword)
508 CALL section_add_subsection(section, subsection)
509 CALL section_release(subsection)
510
511 CALL section_create(subsection, __location__, name="PBE", &
512 description="Uses the PBE functional", &
513 n_keywords=0, n_subsections=0, repeats=.false., &
514 citations=(/perdew1996, zhang1998, perdew2008/))
515 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
516 description="activates the functional", &
517 lone_keyword_l_val=.true., default_l_val=.false.)
518 CALL section_add_keyword(subsection, keyword)
519 CALL keyword_release(keyword)
520 CALL keyword_create(keyword, __location__, name="parametrization", &
521 description="switches between the different "// &
522 "parametrizations of the functional. "// &
523 "Note: Beta parameters used have only 5 significant digits, "// &
524 "as published. For higher precision and program comparison "// &
525 "use section XC/XC_FUNCTIONAL/LIBXC.", &
526 enum_i_vals=(/xc_pbe_orig, xc_pbe_rev, xc_pbe_sol/), &
527 enum_c_vals=(/"ORIG ", "revPBE", "PBEsol"/), &
528 enum_desc=(/"original PBE ", &
529 "revised PBE (revPBE) ", &
530 "PBE for solids and surfaces (PBEsol)"/), &
531 default_i_val=xc_pbe_orig)
532 CALL section_add_keyword(subsection, keyword)
533 CALL keyword_release(keyword)
534 CALL keyword_create(keyword, __location__, name="scale_x", &
535 description="scales the exchange part of the functional", &
536 default_r_val=1._dp)
537 CALL section_add_keyword(subsection, keyword)
538 CALL keyword_release(keyword)
539 CALL keyword_create(keyword, __location__, name="scale_c", &
540 description="scales the correlation part of the functional", &
541 default_r_val=1._dp)
542 CALL section_add_keyword(subsection, keyword)
543 CALL keyword_release(keyword)
544 CALL section_add_subsection(section, subsection)
545 CALL section_release(subsection)
546
547 CALL section_create(subsection, __location__, name="XWPBE", &
548 description="Uses the short range PBE functional", &
549 n_keywords=0, n_subsections=0, repeats=.false., &
550 citations=(/heyd2004/))
551 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
552 description="activates the functional", &
553 lone_keyword_l_val=.true., default_l_val=.false.)
554 CALL section_add_keyword(subsection, keyword)
555 CALL keyword_release(keyword)
556 CALL keyword_create(keyword, __location__, name="scale_x", &
557 description="scales the exchange part of the functional", &
558 default_r_val=1._dp)
559 CALL section_add_keyword(subsection, keyword)
560 CALL keyword_release(keyword)
561 CALL keyword_create(keyword, __location__, name="scale_x0", &
562 description="scales the exchange part of the original hole PBE-functional", &
563 default_r_val=0.0_dp)
564 CALL section_add_keyword(subsection, keyword)
565 CALL keyword_release(keyword)
566 CALL keyword_create(keyword, __location__, name="omega", &
567 description="screening parameter", &
568 default_r_val=1._dp)
569 CALL section_add_keyword(subsection, keyword)
570 CALL keyword_release(keyword)
571 CALL section_add_subsection(section, subsection)
572 CALL section_release(subsection)
573
574 CALL section_create(subsection, __location__, name="BECKE97", &
575 description="Uses the Becke 97 exchange correlation functional", &
576 n_keywords=0, n_subsections=0, repeats=.false., &
577 citations=(/becke1997, grimme2006/))
578 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
579 description="activates the functional", &
580 lone_keyword_l_val=.true., default_l_val=.false.)
581 CALL section_add_keyword(subsection, keyword)
582 CALL keyword_release(keyword)
583 CALL keyword_create(keyword, __location__, name="scale_x", &
584 description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
585 default_r_val=-1._dp)
586 CALL section_add_keyword(subsection, keyword)
587 CALL keyword_release(keyword)
588 CALL keyword_create(keyword, __location__, name="scale_c", &
589 description="scales the correlation part of the functional", &
590 default_r_val=1._dp)
591 CALL section_add_keyword(subsection, keyword)
592 CALL keyword_release(keyword)
593 CALL keyword_create(keyword, __location__, name="parametrization", &
594 description="switches between the B97 and Grimme parametrization ", &
595 enum_i_vals=(/xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c/), &
596 enum_c_vals=(/"ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "/), &
597 default_i_val=xc_b97_orig)
598 CALL section_add_keyword(subsection, keyword)
599 CALL keyword_release(keyword)
600
601 CALL section_add_subsection(section, subsection)
602 CALL section_release(subsection)
603
604 CALL section_create(subsection, __location__, name="BECKE_ROUSSEL", &
605 description="Becke Roussel exchange hole model. Can be used "// &
606 "as long range correction with a truncated coulomb potential", &
607 n_keywords=0, n_subsections=0, repeats=.false., &
608 citations=(/beckeroussel1989, proynov2007/))
609 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
610 description="activates the functional", &
611 lone_keyword_l_val=.true., default_l_val=.false.)
612 CALL section_add_keyword(subsection, keyword)
613 CALL keyword_release(keyword)
614 CALL keyword_create(keyword, __location__, name="scale_x", &
615 description="scales the exchange part of the functional", &
616 default_r_val=1._dp)
617 CALL section_add_keyword(subsection, keyword)
618 CALL keyword_release(keyword)
619 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
620 description="Defines the cutoff radius for the truncation. "// &
621 "If put to zero, the standard full range potential will be used", &
622 usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
623 CALL section_add_keyword(subsection, keyword)
624 CALL keyword_release(keyword)
625 CALL keyword_create(keyword, __location__, name="GAMMA", &
626 description="Parameter in the exchange hole. "// &
627 "Usually this is put to 1.0 or 0.8", &
628 usage="GAMMA 0.8", default_r_val=1.0_dp)
629 CALL section_add_keyword(subsection, keyword)
630 CALL keyword_release(keyword)
631 CALL section_add_subsection(section, subsection)
632 CALL section_release(subsection)
633
634 CALL section_create(subsection, __location__, name="LDA_HOLE_T_C_LR", &
635 description="LDA exchange hole model in truncated coulomb potential", &
636 n_keywords=0, n_subsections=0, repeats=.false.)
637 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
638 description="activates the functional", &
639 lone_keyword_l_val=.true., default_l_val=.false.)
640 CALL section_add_keyword(subsection, keyword)
641 CALL keyword_release(keyword)
642 CALL keyword_create(keyword, __location__, name="SCALE_X", &
643 description="scales the exchange part of the functional", &
644 default_r_val=1._dp)
645 CALL section_add_keyword(subsection, keyword)
646 CALL keyword_release(keyword)
647 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
648 description="Defines cutoff for lower integration boundary", &
649 default_r_val=0.0_dp, unit_str="angstrom")
650 CALL section_add_keyword(subsection, keyword)
651 CALL keyword_release(keyword)
652 CALL section_add_subsection(section, subsection)
653 CALL section_release(subsection)
654
655 CALL section_create(subsection, __location__, name="PBE_HOLE_T_C_LR", &
656 description="PBE exchange hole model in trucanted coulomb potential", &
657 n_keywords=0, n_subsections=0, repeats=.false.)
658 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
659 description="activates the functional", &
660 lone_keyword_l_val=.true., default_l_val=.false.)
661 CALL section_add_keyword(subsection, keyword)
662 CALL keyword_release(keyword)
663 CALL keyword_create(keyword, __location__, name="SCALE_X", &
664 description="scales the exchange part of the functional", &
665 default_r_val=1._dp)
666 CALL section_add_keyword(subsection, keyword)
667 CALL keyword_release(keyword)
668 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
669 description="Defines cutoff for lower integration boundary", &
670 default_r_val=1.0_dp, unit_str="angstrom")
671 CALL section_add_keyword(subsection, keyword)
672 CALL keyword_release(keyword)
673 CALL section_add_subsection(section, subsection)
674 CALL section_release(subsection)
675
676 CALL section_create(subsection, __location__, name="GV09", &
677 description="Combination of three different exchange hole models", &
678 n_keywords=0, n_subsections=0, repeats=.false.)
679 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
680 description="activates the functional", &
681 lone_keyword_l_val=.true., default_l_val=.false.)
682 CALL section_add_keyword(subsection, keyword)
683 CALL keyword_release(keyword)
684 CALL keyword_create(keyword, __location__, name="SCALE_X", &
685 description="scales the exchange part of the functional", &
686 default_r_val=1._dp)
687 CALL section_add_keyword(subsection, keyword)
688 CALL keyword_release(keyword)
689 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
690 description="Defines cutoff for lower integration boundary", &
691 default_r_val=0.0_dp, unit_str="angstrom")
692 CALL section_add_keyword(subsection, keyword)
693 CALL keyword_release(keyword)
694 CALL keyword_create(keyword, __location__, name="GAMMA", &
695 description="Parameter for Becke Roussel hole", &
696 default_r_val=1.0_dp)
697 CALL section_add_keyword(subsection, keyword)
698 CALL keyword_release(keyword)
699 CALL section_add_subsection(section, subsection)
700 CALL section_release(subsection)
701
702 CALL section_create(subsection, __location__, name="BEEF", & !rk: BEEF Exchange
703 description="Uses the BEEFvdW exchange functional", &
704 n_keywords=0, n_subsections=0, repeats=.false., &
705 citations=(/wellendorff2012/))
706 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
707 description="activates the functional", &
708 lone_keyword_l_val=.true., default_l_val=.false.)
709 CALL section_add_keyword(subsection, keyword)
710 CALL keyword_release(keyword)
711 CALL keyword_create(keyword, __location__, name="scale_x", &
712 description="scales the exchange part of the functional", &
713 default_r_val=1._dp)
714 CALL section_add_keyword(subsection, keyword)
715 CALL keyword_release(keyword)
716 CALL section_add_subsection(section, subsection)
717 CALL section_release(subsection)
718
719 END SUBROUTINE create_xc_fun_section
720
721! **************************************************************************************************
722!> \brief creates the structure of the section needed to select an xc potential
723!> \param section the section that will be created
724!> \author thomas chassaing
725! **************************************************************************************************
726 SUBROUTINE create_xc_potential_section(section)
727 TYPE(section_type), POINTER :: section
728
729 TYPE(keyword_type), POINTER :: keyword
730 TYPE(section_type), POINTER :: subsection
731
732 cpassert(.NOT. ASSOCIATED(section))
733 CALL section_create(section, __location__, name="xc_potential", &
734 description="The xc potential to use (CAREFUL: xc potential here refers "// &
735 "to potentials that are not derived from an xc functional, but rather are "// &
736 "modelled directly. Therefore there is no consistent xc energy available. "// &
737 "To still get an energy expression, see ENERGY below", &
738 n_keywords=1, n_subsections=1, repeats=.false.)
739
740 NULLIFY (subsection, keyword)
741 CALL section_create(subsection, __location__, name="SAOP", &
742 description="Uses the SAOP potential", &
743 n_keywords=3, n_subsections=0, repeats=.true.)
744 CALL keyword_create(keyword, __location__, name="ALPHA", &
745 description="Value of the alpha parameter (default = 1.19).", &
746 usage="ALPHA 1.19", default_r_val=1.19_dp)
747 CALL section_add_keyword(subsection, keyword)
748 CALL keyword_release(keyword)
749 CALL keyword_create(keyword, __location__, name="BETA", &
750 description="Value of the beta parameter (default = 0.01).", &
751 usage="BETA 0.01", default_r_val=0.01_dp)
752 CALL section_add_keyword(subsection, keyword)
753 CALL keyword_release(keyword)
754 CALL keyword_create(keyword, __location__, name="K_RHO", &
755 description="Value of the K_rho parameter (default = 0.42).", &
756 usage="ALPHA 0.42", default_r_val=0.42_dp)
757 CALL section_add_keyword(subsection, keyword)
758 CALL keyword_release(keyword)
759 CALL section_add_subsection(section, subsection)
760 CALL section_release(subsection)
761
762 CALL keyword_create(keyword, __location__, name="ENERGY", &
763 description="How to determine the total energy.", &
764 usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
765 enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
766 enum_i_vals=(/xc_pot_energy_none, &
767 xc_pot_energy_xc_functional, &
768 xc_pot_energy_xc_functional, &
769 xc_pot_energy_sum_eigenvalues, &
770 xc_pot_energy_sum_eigenvalues/), &
771 default_i_val=xc_pot_energy_none)
772 CALL section_add_keyword(section, keyword)
773 CALL keyword_release(keyword)
774
775 END SUBROUTINE create_xc_potential_section
776
777! **************************************************************************************************
778!> \brief creates the structure of the section needed to select an xc kernel
779!> \param section the section that will be created
780!> \author JGH
781! **************************************************************************************************
782 SUBROUTINE create_xc_kernel_section(section)
783 TYPE(section_type), POINTER :: section
784
785 TYPE(keyword_type), POINTER :: keyword
786
787 cpassert(.NOT. ASSOCIATED(section))
788 CALL section_create(section, __location__, name="XC_KERNEL", &
789 description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
790 "to kernels that are not derived from an xc functional, but rather are "// &
791 "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
792 "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
793 n_keywords=1, n_subsections=1, repeats=.false.)
794
795 NULLIFY (keyword)
796 CALL keyword_create( &
797 keyword, __location__, name="_SECTION_PARAMETERS_", &
798 description="Selection of kernel functionals.", &
799 usage="&XC_KERNEL LDAfxc", &
800 enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
801 enum_i_vals=(/fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none/), &
802 enum_desc=s2a("Fxc based on LDA PADE approximation", &
803 "Fxc based on LDA functionals", &
804 "Fxc model from fit to PBE functional", &
805 "NONE"), &
806 default_i_val=fxc_none, &
807 lone_keyword_i_val=fxc_none)
808 CALL section_add_keyword(section, keyword)
809 CALL keyword_release(keyword)
810
811 CALL keyword_create(keyword, __location__, name="PARAMETER", &
812 description="List of parameters specific to the kernel function", &
813 usage="PARAMETER <REAL> .. <REAL>", &
814 type_of_var=real_t, n_var=-1)
815 CALL section_add_keyword(section, keyword)
816 CALL keyword_release(keyword)
817 CALL keyword_create(keyword, __location__, name="GAMMA", &
818 description="B97 GAMMA parameters [gx, gab, gaa]", &
819 usage="GAMMA <REAL> <REAL> <REAL>", &
820 default_r_vals=(/0.004_dp, 0.006_dp, 0.2_dp/), &
821 type_of_var=real_t, n_var=3)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824 CALL keyword_create(keyword, __location__, name="C_XAA", &
825 description="B97 C parameters for exchange", &
826 usage="C_XAA <REAL> <REAL> <REAL>", &
827 default_r_vals=(/1.0_dp, 0.63_dp, 0.94_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_CAB", &
832 description="B97 C parameters for same spin correlation.", &
833 usage="C_CAB <REAL> <REAL> <REAL>", &
834 default_r_vals=(/1.0_dp, 0.75_dp, -4.60_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_CAA", &
839 description="B97 C parameters for opposite spin correlation.", &
840 usage="C_CAB <REAL> <REAL> <REAL>", &
841 default_r_vals=(/0.17_dp, 2.35_dp, -2.55_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="SCALE_X", &
846 description="Scaling parameter for exchange kernel.", &
847 usage="SCALE_X 0.2", default_r_val=1.0_dp)
848 CALL section_add_keyword(section, keyword)
849 CALL keyword_release(keyword)
850 CALL keyword_create(keyword, __location__, name="SCALE_C", &
851 description="Scaling parameter for correlation kernel.", &
852 usage="SCALE_C 0.2", default_r_val=1.0_dp)
853 CALL section_add_keyword(section, keyword)
854 CALL keyword_release(keyword)
855
856 END SUBROUTINE create_xc_kernel_section
857
858! **************************************************************************************************
859!> \brief creates the structure of the section needed to select an hfx kernel
860!> \param section the section that will be created
861!> \author JGH
862! **************************************************************************************************
863 SUBROUTINE create_hfx_kernel_section(section)
864 TYPE(section_type), POINTER :: section
865
866 TYPE(keyword_type), POINTER :: keyword
867 TYPE(section_type), POINTER :: subsection
868
869 cpassert(.NOT. ASSOCIATED(section))
870 CALL section_create(section, __location__, name="HFX_KERNEL", &
871 description="The hfx kernel to use. Cannot be combined with HF section.", &
872 n_keywords=1, n_subsections=2, repeats=.false.)
873
874 NULLIFY (subsection, keyword)
875 CALL keyword_create(keyword, __location__, name="DO_HFXSR", &
876 description="Switch to use the HFXSR (short range) kernel.", &
877 usage="DO_HFXSR T/F", default_l_val=.false., &
878 lone_keyword_l_val=.true.)
879 CALL section_add_keyword(section, keyword)
880 CALL keyword_release(keyword)
881 NULLIFY (subsection, keyword)
882 CALL keyword_create(keyword, __location__, name="HFXSR_PRIMBAS", &
883 description="Default number of primitives in ADMM basis in HFXSR. "// &
884 "0 indicates the use of a contracted minimal basis. ", &
885 usage="HFXSR_PRIMBAS 3", default_i_val=0)
886 CALL section_add_keyword(section, keyword)
887 CALL keyword_release(keyword)
888
889 CALL create_hfx_section(subsection)
890 CALL section_add_subsection(section, subsection)
891 CALL section_release(subsection)
892
893 CALL section_create(subsection, __location__, name="HFXLR", &
894 description="Uses the HFXLR (long range) kernel", &
895 n_keywords=2, n_subsections=0, repeats=.false.)
896 CALL keyword_create(keyword, __location__, name="RCUT", &
897 description="Value of lower range cutoff of interaction [Bohr]", &
898 usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
899 CALL section_add_keyword(subsection, keyword)
900 CALL keyword_release(keyword)
901 CALL keyword_create(keyword, __location__, name="SCALE", &
902 description="Scaling parameter for HFX kernel.", &
903 usage="SCALE 0.25", default_r_val=1.00_dp)
904 CALL section_add_keyword(subsection, keyword)
905 CALL keyword_release(keyword)
906 CALL section_add_subsection(section, subsection)
907 CALL section_release(subsection)
908
909 END SUBROUTINE create_hfx_kernel_section
910! **************************************************************************************************
911!> \brief creates the structure of the section needed for vdW potentials
912!> \param section the section that will be created
913!> \author jgh
914! **************************************************************************************************
915 SUBROUTINE create_vdw_potential_section(section)
916 TYPE(section_type), POINTER :: section
917
918 TYPE(keyword_type), POINTER :: keyword
919 TYPE(section_type), POINTER :: print_key, subsection
920
921 cpassert(.NOT. ASSOCIATED(section))
922 CALL section_create(section, __location__, name="vdw_potential", &
923 description="This section combines all possible additional dispersion "// &
924 "corrections to the normal XC functionals. This can be more functionals "// &
925 "or simple empirical pair potentials. ", &
926 citations=(/grimme2006, tran2013/), &
927 n_keywords=1, n_subsections=1, repeats=.false.)
928
929 NULLIFY (subsection, keyword)
930 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
931 variants=s2a("DISPERSION_FUNCTIONAL"), &
932 description="Type of dispersion/vdW functional or potential to use", &
933 usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
934 enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
935 enum_i_vals=(/xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc/), &
936 enum_desc=s2a("No dispersion/van der Waals functional", &
937 "Pair potential van der Waals density functional", &
938 "Nonlocal van der Waals density functional"), &
939 default_i_val=xc_vdw_fun_none)
940 CALL section_add_keyword(section, keyword)
941 CALL keyword_release(keyword)
942
943 CALL section_create(subsection, __location__, name="PAIR_POTENTIAL", &
944 description="Information on the pair potential to calculate dispersion", &
945 n_keywords=5, n_subsections=0, repeats=.true.)
946 CALL keyword_create(keyword, __location__, name="R_CUTOFF", &
947 description="Range of potential. The cutoff will be 2 times this value", &
948 usage="R_CUTOFF 24.0", default_r_val=20.0_dp, &
949 unit_str="angstrom")
950 CALL section_add_keyword(subsection, keyword)
951 CALL keyword_release(keyword)
952 CALL keyword_create(keyword, __location__, name="TYPE", &
953 description="Type of potential", &
954 citations=(/grimme2006, grimme2010, grimme2011/), &
955 usage="TYPE (DFTD2|DFTD3|DFTD3(BJ))", &
956 enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)"), &
957 enum_i_vals=(/vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj/), &
958 enum_desc=s2a("Grimme D2 method", &
959 "Grimme D3 method (zero damping)", &
960 "Grimme D3 method (Becke-Johnson damping)"), &
961 default_i_val=vdw_pairpot_dftd3)
962 CALL section_add_keyword(subsection, keyword)
963 CALL keyword_release(keyword)
964 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
965 description="Name of the parameter file, may include a path", &
966 usage="PARAMETER_FILE_NAME <FILENAME>", &
967 default_lc_val="DISPERSION_PARAMETERS")
968 CALL section_add_keyword(subsection, keyword)
969 CALL keyword_release(keyword)
970 CALL keyword_create(keyword, __location__, name="REFERENCE_FUNCTIONAL", &
971 description="Use parameters for this specific density functional. "// &
972 "For available D3 and D3(BJ) parameters see: "// &
973 "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>.", &
974 usage="REFERENCE_FUNCTIONAL <functional>", &
975 type_of_var=char_t)
976 CALL section_add_keyword(subsection, keyword)
977 CALL keyword_release(keyword)
978 CALL keyword_create(keyword, __location__, name="SCALING", &
979 description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// &
980 " to guess the xc functional that is in use and sets the associated scaling parameter.", &
981 usage="SCALING 0.2", default_r_val=0._dp)
982 CALL section_add_keyword(subsection, keyword)
983 CALL keyword_release(keyword)
984 CALL keyword_create(keyword, __location__, name="EXP_PRE", &
985 description="Prefactor in exponential damping factor (DFT-D2 potential)", &
986 usage="EXP_PRE 20.", default_r_val=20._dp)
987 CALL section_add_keyword(subsection, keyword)
988 CALL keyword_release(keyword)
989 CALL keyword_create(keyword, __location__, name="EPS_CN", &
990 description="Cutoff value for coordination number function (DFT-D3 method)", &
991 usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
992 CALL section_add_keyword(subsection, keyword)
993 CALL keyword_release(keyword)
994 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
995 description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method,"// &
996 " if set to zero CP2K attempts"// &
997 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
998 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
999 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
1000 CALL section_add_keyword(subsection, keyword)
1001 CALL keyword_release(keyword)
1002 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
1003 description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method,"// &
1004 " if set to zero CP2K attempts"// &
1005 " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1006 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1007 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1008 CALL section_add_keyword(subsection, keyword)
1009 CALL keyword_release(keyword)
1010 CALL keyword_create(keyword, __location__, name="CALCULATE_C9_TERM", &
1011 description="Calculate C9 terms in DFT-D3 model", &
1012 usage="CALCULATE_C9_TERM", 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="REFERENCE_C9_TERM", &
1017 description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1018 usage="REFERENCE_C9_TERM", default_l_val=.false., &
1019 lone_keyword_l_val=.true.)
1020 CALL section_add_keyword(subsection, keyword)
1021 CALL keyword_release(keyword)
1022 CALL keyword_create(keyword, __location__, name="LONG_RANGE_CORRECTION", &
1023 description="Calculate a long range correction to the DFT-D3 model."// &
1024 " WARNING: Use with care! Only for isotropic dense systems.", &
1025 usage="LONG_RANGE_CORRECTION", default_l_val=.false., &
1026 lone_keyword_l_val=.true.)
1027 CALL section_add_keyword(subsection, keyword)
1028 CALL keyword_release(keyword)
1029 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION", &
1030 description="Calculate a short-range bond correction to the DFT-D3 model", &
1031 usage="SHORT_RANGE_CORRECTION", default_l_val=.false., &
1032 lone_keyword_l_val=.true.)
1033 CALL section_add_keyword(subsection, keyword)
1034 CALL keyword_release(keyword)
1035 CALL keyword_create(keyword, __location__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1036 description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1037 "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1038 "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1039 usage="SHORT_RANGE_CORRECTION_PARAMETRS", default_r_vals=(/0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp/), &
1040 n_var=4, type_of_var=real_t)
1041 CALL section_add_keyword(subsection, keyword)
1042 CALL keyword_release(keyword)
1043 ! KG molecular corrections
1044 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION", &
1045 description="Calculate a intermolecular correction to the DFT-D3 model", &
1046 usage="MOLECULE_CORRECTION", default_l_val=.false., &
1047 lone_keyword_l_val=.true.)
1048 CALL section_add_keyword(subsection, keyword)
1049 CALL keyword_release(keyword)
1050 CALL keyword_create(keyword, __location__, name="MOLECULE_CORRECTION_C8", &
1051 description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1052 usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1053 CALL section_add_keyword(subsection, keyword)
1054 CALL keyword_release(keyword)
1055 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1056 description="Extensive output for the DFT-D2 and DFT-D3 models", &
1057 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1058 lone_keyword_l_val=.true.)
1059 CALL section_add_keyword(subsection, keyword)
1060 CALL keyword_release(keyword)
1061
1062 ! Set coordination numbers by atom numbers
1063 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND", &
1064 description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1065 usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.false., &
1066 n_var=-1, type_of_var=integer_t)
1067 CALL section_add_keyword(subsection, keyword)
1068 CALL keyword_release(keyword)
1069
1070 ! Ignore selected pair interactins
1071 CALL keyword_create(keyword, __location__, name="D3_EXCLUDE_KIND_PAIR", &
1072 description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1073 usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.true., &
1074 n_var=2, type_of_var=integer_t)
1075 CALL section_add_keyword(subsection, keyword)
1076 CALL keyword_release(keyword)
1077
1078 ! Set coordination numbers by atom kinds
1079 CALL keyword_create(keyword, __location__, name="KIND_COORDINATION_NUMBERS", &
1080 description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1081 usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.true., &
1082 n_var=-1, type_of_var=char_t)
1083 CALL section_add_keyword(subsection, keyword)
1084 CALL keyword_release(keyword)
1085 ! Set coordination numbers by atom numbers
1086 CALL keyword_create(keyword, __location__, name="ATOM_COORDINATION_NUMBERS", &
1087 description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1088 usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.true., &
1089 n_var=-1, type_of_var=char_t)
1090 CALL section_add_keyword(subsection, keyword)
1091 CALL keyword_release(keyword)
1092
1093 ! parameter specification atom by atom
1094 CALL keyword_create(keyword, __location__, name="ATOMPARM", &
1095 description="Specifies parameters for atom types (in atomic units). If "// &
1096 "not provided default parameters are used (DFT-D2).", &
1097 usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1098 repeats=.true., n_var=-1, type_of_var=char_t)
1099 CALL section_add_keyword(subsection, keyword)
1100 CALL keyword_release(keyword)
1101
1102 NULLIFY (print_key)
1103 CALL cp_print_key_section_create(print_key, __location__, "PRINT_DFTD", &
1104 description="Controls the printing of some info about DFTD contributions", &
1105 print_level=high_print_level, add_last=add_last_numeric, filename="")
1106 CALL section_add_subsection(subsection, print_key)
1107 CALL section_release(print_key)
1108
1109 CALL section_add_subsection(section, subsection)
1110 CALL section_release(subsection)
1111
1112 ! nonlocal section
1113 NULLIFY (subsection, keyword)
1114 CALL section_create(subsection, __location__, name="NON_LOCAL", &
1115 description="Information on the non local part of dispersion functionals. "// &
1116 "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1117 n_keywords=0, n_subsections=0, repeats=.true.)
1118
1119 CALL keyword_create(keyword, __location__, name="TYPE", &
1120 description="Type of functional (the corresponding kernel data file should be selected). "// &
1121 "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1122 usage="TYPE DRSLL", &
1123 enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1124 enum_i_vals=(/vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10/), &
1125 enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1126 "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1127 "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1128 citations=(/tran2013/), &
1129 default_i_val=vdw_nl_drsll)
1130 CALL section_add_keyword(subsection, keyword)
1131 CALL keyword_release(keyword)
1132 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
1133 description="Extensive output for non local functionals", &
1134 usage="VERBOSE_OUTPUT", default_l_val=.false., &
1135 lone_keyword_l_val=.true.)
1136 CALL section_add_keyword(subsection, keyword)
1137 CALL keyword_release(keyword)
1138 CALL keyword_create(keyword, __location__, name="KERNEL_FILE_NAME", &
1139 description="Name of the kernel data file, may include a path. "// &
1140 "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1141 "rVV10_kernel_table.dat is for rVV10.", &
1142 usage="KERNEL_FILE_NAME <FILENAME>", &
1143 default_lc_val="vdW_kernel_table.dat")
1144 CALL section_add_keyword(subsection, keyword)
1145 CALL keyword_release(keyword)
1146 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1147 description="The cutoff of the FFT grid used in the calculation "// &
1148 "of the nonlocal vdW functional [Ry].", &
1149 usage="CUTOFF 300", &
1150 default_r_val=-1._dp, unit_str="Ry")
1151 CALL section_add_keyword(subsection, keyword)
1152 CALL keyword_release(keyword)
1153 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1154 description="Parameters b and C of the rVV10 functional", &
1155 usage="PARAMETERS 6.3 0.0093", &
1156 type_of_var=real_t, default_r_vals=(/6.3_dp, 0.0093_dp/), n_var=2)
1157 CALL section_add_keyword(subsection, keyword)
1158 CALL keyword_release(keyword)
1159 CALL keyword_create(keyword, __location__, name="SCALE", &
1160 description="Scales the energy contribution of the rVV10 functional", &
1161 usage="SCALE 1.0", &
1162 type_of_var=real_t, default_r_val=1.0_dp)
1163 CALL section_add_keyword(subsection, keyword)
1164 CALL keyword_release(keyword)
1165
1166 CALL section_add_subsection(section, subsection)
1167 CALL section_release(subsection)
1168
1169 END SUBROUTINE create_vdw_potential_section
1170
1171! **************************************************************************************************
1172!> \brief creates the structure of the section needed for gCP potentials
1173!> \param section the section that will be created
1174!> \author jgh
1175! **************************************************************************************************
1176 SUBROUTINE create_gcp_potential_section(section)
1177 TYPE(section_type), POINTER :: section
1178
1179 TYPE(keyword_type), POINTER :: keyword
1180
1181 cpassert(.NOT. ASSOCIATED(section))
1182 CALL section_create(section, __location__, name="gcp_potential", &
1183 description="This section combines geometrical counterpoise potentials."// &
1184 " This is a simple empirical pair potential to correct for BSSE. ", &
1185 citations=(/kruse2012/), &
1186 n_keywords=1, n_subsections=1, repeats=.false.)
1187
1188 NULLIFY (keyword)
1189 CALL keyword_create(keyword, __location__, name="PARAMETER_FILE_NAME", &
1190 description="Name of the parameter file, may include a path", &
1191 usage="PARAMETER_FILE_NAME <FILENAME>", &
1192 default_lc_val="---")
1193 CALL section_add_keyword(section, keyword)
1194 CALL keyword_release(keyword)
1195
1196 CALL keyword_create(keyword, __location__, name="GLOBAL_PARAMETERS", &
1197 description="Global parameters of the gCP method."// &
1198 " Parameters are sigma, alpha, beta, eta from the original paper.", &
1199 usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1200 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1201 CALL section_add_keyword(section, keyword)
1202 CALL keyword_release(keyword)
1203
1204 CALL keyword_create(keyword, __location__, name="DELTA_ENERGY", &
1205 description="Specify the delta energy [Hartree] term for an atom kind", &
1206 usage="DELTA_ENERGY type value", &
1207 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=(/"XX ", "0.0"/))
1208 CALL section_add_keyword(section, keyword)
1209 CALL keyword_release(keyword)
1210
1211 CALL keyword_create(keyword, __location__, name="VERBOSE", &
1212 description="Verbose output for gCP calculation", &
1213 usage="VERBOSE logical_value", &
1214 default_l_val=.true., lone_keyword_l_val=.true.)
1215 CALL section_add_keyword(section, keyword)
1216 CALL keyword_release(keyword)
1217
1218 END SUBROUTINE create_gcp_potential_section
1219
1220! **************************************************************************************************
1221!> \brief creates the input section for the xc part
1222!> \param section the section to create
1223!> \author fawzi
1224! **************************************************************************************************
1225 SUBROUTINE create_xc_section(section)
1226 TYPE(section_type), POINTER :: section
1227
1228 TYPE(keyword_type), POINTER :: keyword
1229 TYPE(section_type), POINTER :: subsection
1230
1231 cpassert(.NOT. ASSOCIATED(section))
1232 CALL section_create(section, __location__, name="xc", &
1233 description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1234 n_keywords=5, n_subsections=2, repeats=.false.)
1235
1236 NULLIFY (subsection, keyword)
1237
1238 CALL keyword_create(keyword, __location__, name="density_cutoff", &
1239 description="The cutoff on the density used by the xc calculation", &
1240 usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1241 CALL section_add_keyword(section, keyword)
1242 CALL keyword_release(keyword)
1243
1244 CALL keyword_create(keyword, __location__, name="gradient_cutoff", &
1245 description="The cutoff on the gradient of the density used by the "// &
1246 "xc calculation", &
1247 usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1248 CALL section_add_keyword(section, keyword)
1249 CALL keyword_release(keyword)
1250
1251 CALL keyword_create(keyword, __location__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1252 description="Parameter for the smoothing procedure in xc calculation", &
1253 usage="gradient_cutoff {real}", default_r_val=0.0_dp)
1254 CALL section_add_keyword(section, keyword)
1255 CALL keyword_release(keyword)
1256
1257 CALL keyword_create(keyword, __location__, name="tau_cutoff", &
1258 description="The cutoff on tau used by the xc calculation", &
1259 usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1260 CALL section_add_keyword(section, keyword)
1261 CALL keyword_release(keyword)
1262
1263 CALL keyword_create( &
1264 keyword, __location__, name="FUNCTIONAL_ROUTINE", &
1265 description="Select the code for xc calculation", &
1266 usage="FUNCTIONAL_ROUTINE (DEFAULT|TEST_LSD|DEBUG)", &
1267 default_i_val=xc_default_f_routine, &
1268 enum_c_vals=s2a("DEFAULT", "TEST_LSD", "DEBUG"), &
1269 enum_i_vals=(/xc_default_f_routine, xc_test_lsd_f_routine, xc_debug_new_routine/), &
1270 enum_desc=s2a("Carry out exchange-correlation functional calculation", &
1271 "Use test local-spin-density approximation code for exchange-correlation functional calculation", &
1272 "Use debug new code for exchange-correlation functional calculation"))
1273 CALL section_add_keyword(section, keyword)
1274 CALL keyword_release(keyword)
1275
1276 CALL section_create(subsection, __location__, name="xc_grid", & !FM to do
1277 description="The xc parameters used when calculating the xc on the grid", &
1278 n_keywords=5, n_subsections=0, repeats=.false.)
1279 CALL keyword_create(keyword, __location__, name="xc_smooth_rho", &
1280 description="The density smoothing used for the xc calculation", &
1281 usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1282 enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1283 enum_i_vals=(/xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1284 xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1285 xc_rho_spline3_smooth/))
1286 CALL section_add_keyword(subsection, keyword)
1287 CALL keyword_release(keyword)
1288
1289 CALL keyword_create(keyword, __location__, name="xc_deriv", &
1290 description="The method used to compute the derivatives", &
1291 usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1292 enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1293 "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1294 enum_i_vals=(/xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1295 xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1296 xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1297 xc_deriv_collocate/))
1298 CALL section_add_keyword(subsection, keyword)
1299 CALL keyword_release(keyword)
1300
1301 CALL keyword_create(keyword, __location__, name="use_finer_grid", &
1302 description="Uses a finer grid only to calculate the xc", &
1303 usage="use_finer_grid", default_l_val=.false., &
1304 lone_keyword_l_val=.true.)
1305 CALL section_add_keyword(subsection, keyword)
1306 CALL keyword_release(keyword)
1307
1308 CALL keyword_create(keyword, __location__, name="2ND_DERIV_ANALYTICAL", &
1309 description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1310 usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.true., &
1311 lone_keyword_l_val=.true.)
1312 CALL section_add_keyword(section, keyword)
1313 CALL keyword_release(keyword)
1314
1315 CALL keyword_create(keyword, __location__, name="3RD_DERIV_ANALYTICAL", &
1316 description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1317 usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.true., &
1318 lone_keyword_l_val=.true.)
1319 CALL section_add_keyword(section, keyword)
1320 CALL keyword_release(keyword)
1321
1322 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
1323 description="Step size in terms of the first order potential for the numerical "// &
1324 "evaluation of XC derivatives", &
1325 usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1326 CALL section_add_keyword(section, keyword)
1327 CALL keyword_release(keyword)
1328
1329 CALL keyword_create(keyword, __location__, name="NSTEPS", &
1330 description="Number of steps to consider in each direction for the numerical "// &
1331 "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1332 usage="NSTEPS 4", default_i_val=3)
1333 CALL section_add_keyword(section, keyword)
1334 CALL keyword_release(keyword)
1335
1336 CALL section_add_subsection(section, subsection)
1337 CALL section_release(subsection)
1338
1339 CALL create_xc_fun_section(subsection)
1340 CALL section_add_subsection(section, subsection)
1341 CALL section_release(subsection)
1342
1343 CALL create_hfx_section(subsection)
1344 CALL section_add_subsection(section, subsection)
1345 CALL section_release(subsection)
1346
1347 CALL create_mp2_section(subsection)
1348 CALL section_add_subsection(section, subsection)
1349 CALL section_release(subsection)
1350
1351 CALL create_adiabatic_section(subsection)
1352 CALL section_add_subsection(section, subsection)
1353 CALL section_release(subsection)
1354
1355 CALL create_xc_potential_section(subsection)
1356 CALL section_add_subsection(section, subsection)
1357 CALL section_release(subsection)
1358
1359 CALL create_xc_kernel_section(subsection)
1360 CALL section_add_subsection(section, subsection)
1361 CALL section_release(subsection)
1362
1363 CALL create_hfx_kernel_section(subsection)
1364 CALL section_add_subsection(section, subsection)
1365 CALL section_release(subsection)
1366
1367 CALL create_vdw_potential_section(subsection)
1368 CALL section_add_subsection(section, subsection)
1369 CALL section_release(subsection)
1370
1371 CALL create_gcp_potential_section(subsection)
1372 CALL section_add_subsection(section, subsection)
1373 CALL section_release(subsection)
1374
1375 END SUBROUTINE create_xc_section
1376
1377! **************************************************************************************************
1378!> \brief creates the section for adiabatic hybrid functionals
1379!> \param section ...
1380!> \author Manuel Guidon
1381! **************************************************************************************************
1382 SUBROUTINE create_adiabatic_section(section)
1383 TYPE(section_type), POINTER :: section
1384
1385 TYPE(keyword_type), POINTER :: keyword
1386
1387 cpassert(.NOT. ASSOCIATED(section))
1388 CALL section_create(section, __location__, name="ADIABATIC_RESCALING", &
1389 description="Parameters for self interaction corrected hybrid functionals", &
1390 n_keywords=0, n_subsections=0, repeats=.false.)
1391 NULLIFY (keyword)
1392 CALL keyword_create( &
1393 keyword, __location__, &
1394 name="FUNCTIONAL_TYPE", &
1395 description="Which Hybrid functional should be used. "// &
1396 "(Has to be consistent with the definitions in XC and HF).", &
1397 usage="FUNCTIONAL_TYPE MCY3", &
1398 enum_c_vals=s2a("MCY3"), &
1399 enum_i_vals=(/do_adiabatic_hybrid_mcy3/), &
1400 enum_desc=s2a("Use MCY3 hybrid functional"), &
1401 default_i_val=do_adiabatic_hybrid_mcy3)
1402 CALL section_add_keyword(section, keyword)
1403 CALL keyword_release(keyword)
1404
1405 NULLIFY (keyword)
1406 CALL keyword_create( &
1407 keyword, __location__, &
1408 name="LAMBDA", &
1409 description="The point to be used along the adiabatic curve (0 &lt; &lambda; &lt; 1)", &
1410 usage="LAMBDA 0.71", &
1411 default_r_val=0.71_dp)
1412 CALL section_add_keyword(section, keyword)
1413 CALL keyword_release(keyword)
1414
1415 NULLIFY (keyword)
1416 CALL keyword_create( &
1417 keyword, __location__, &
1418 name="OMEGA", &
1419 description="Long-range parameter", &
1420 usage="OMEGA 0.2", &
1421 default_r_val=0.2_dp)
1422 CALL section_add_keyword(section, keyword)
1423 CALL keyword_release(keyword)
1424
1425 NULLIFY (keyword)
1426 CALL keyword_create( &
1427 keyword, __location__, &
1428 name="FUNCTIONAL_MODEL", &
1429 description="Which model for the coupling constant integration should be used. ", &
1430 usage="FUNCTIONAL_MODEL PADE", &
1431 enum_c_vals=s2a("PADE"), &
1432 enum_i_vals=(/do_adiabatic_model_pade/), &
1433 enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
1434 default_i_val=do_adiabatic_model_pade)
1435 CALL section_add_keyword(section, keyword)
1436 CALL keyword_release(keyword)
1437 END SUBROUTINE create_adiabatic_section
1438
1439END MODULE input_cp2k_xc
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:43
bibliography::perdew1996
integer, save, public perdew1996
Definition bibliography.F:43
bibliography::proynov2007
integer, save, public proynov2007
Definition bibliography.F:43
bibliography::heyd2004
integer, save, public heyd2004
Definition bibliography.F:43
bibliography::wellendorff2012
integer, save, public wellendorff2012
Definition bibliography.F:43
bibliography::grimme2006
integer, save, public grimme2006
Definition bibliography.F:43
bibliography::becke1997
integer, save, public becke1997
Definition bibliography.F:43
bibliography::perdew2008
integer, save, public perdew2008
Definition bibliography.F:43
bibliography::vosko1980
integer, save, public vosko1980
Definition bibliography.F:43
bibliography::beckeroussel1989
integer, save, public beckeroussel1989
Definition bibliography.F:43
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:43
bibliography::tao2003
integer, save, public tao2003
Definition bibliography.F:43
bibliography::tran2013
integer, save, public tran2013
Definition bibliography.F:43
bibliography::ortiz1994
integer, save, public ortiz1994
Definition bibliography.F:43
bibliography::lee1988
integer, save, public lee1988
Definition bibliography.F:43
bibliography::grimme2011
integer, save, public grimme2011
Definition bibliography.F:43
bibliography::kruse2012
integer, save, public kruse2012
Definition bibliography.F:43
bibliography::grimme2010
integer, save, public grimme2010
Definition bibliography.F:43
bibliography::becke1988
integer, save, public becke1988
Definition bibliography.F:43
bibliography::zhang1998
integer, save, public zhang1998
Definition bibliography.F:43
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
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:551
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:551
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:551
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:598
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:592
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:551
input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:564
input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:564
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:595
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:551
input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:817
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:592
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:551
input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:564
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:551
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:551
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:551
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:598
input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:618
input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:618
input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:820
input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:618
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:598
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:595
input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:564
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:592
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:551
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:551
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:595
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:551
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:73
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:1226
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:426
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
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