Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the xc section of the input
10 : !> \par History
11 : !> 10.2009 moved out of input_cp2k_dft [jgh]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_xc
15 : USE bibliography, ONLY: &
16 : Becke1988, Becke1997, BeckeRoussel1989, Caldeweyher2020, Goedecker1996, Grimme2006, &
17 : Grimme2010, Grimme2011, Heyd2004, Kruse2012, Lee1988, Ortiz1994, Perdew1981, Perdew1996, &
18 : Perdew2008, Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
19 : USE cp_output_handling, ONLY: add_last_numeric,&
20 : cp_print_key_section_create,&
21 : high_print_level
22 : USE eeq_input, ONLY: create_eeq_control_section
23 : USE input_constants, ONLY: &
24 : do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, fxc_funct_gga, fxc_funct_lda, &
25 : fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10, &
26 : vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, &
27 : xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, &
28 : xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, &
29 : xc_funct_tpss, xc_none, xc_pot_energy_none, xc_pot_energy_sum_eigenvalues, &
30 : xc_pot_energy_xc_functional, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
31 : USE input_cp2k_hfx, ONLY: create_hfx_section
32 : USE input_cp2k_mp2, ONLY: create_mp2_section
33 : USE input_keyword_types, ONLY: keyword_create,&
34 : keyword_release,&
35 : keyword_type
36 : USE input_section_types, ONLY: section_add_keyword,&
37 : section_add_subsection,&
38 : section_create,&
39 : section_release,&
40 : section_type
41 : USE input_val_types, ONLY: char_t,&
42 : integer_t,&
43 : real_t
44 : USE kinds, ONLY: dp
45 : USE string_utilities, ONLY: s2a
46 : USE xc_input_constants, ONLY: &
47 : c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
48 : ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, xalpha, xc_b97_3c, &
49 : xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_debug_new_routine, &
50 : xc_default_f_routine, xc_deriv_collocate, xc_deriv_nn10_smooth, xc_deriv_nn50_smooth, &
51 : xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, xc_deriv_spline3, &
52 : xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, xc_rho_nn10, xc_rho_nn50, &
53 : xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, xc_test_lsd_f_routine, &
54 : xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
55 : USE xc_libxc, ONLY: libxc_add_sections
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 : PRIVATE
60 :
61 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
62 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
63 :
64 : PUBLIC :: create_xc_section, create_xc_fun_section
65 :
66 : CONTAINS
67 :
68 : ! **************************************************************************************************
69 : !> \brief creates the structure of the section needed to select the xc functional
70 : !> \param section the section that will be created
71 : !> \author fawzi
72 : ! **************************************************************************************************
73 73712 : SUBROUTINE create_xc_fun_section(section)
74 : TYPE(section_type), POINTER :: section
75 :
76 : TYPE(keyword_type), POINTER :: keyword
77 : TYPE(section_type), POINTER :: subsection
78 :
79 73712 : CPASSERT(.NOT. ASSOCIATED(section))
80 : CALL section_create(section, __LOCATION__, name="xc_functional", &
81 : description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// &
82 : "parameters and potential types have to be specified in the HF section except from a few "// &
83 : "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// &
84 : "automatically not even for LibXC functionals.", &
85 : n_keywords=0, n_subsections=4, repeats=.FALSE., &
86 : citations=(/Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, &
87 : Heyd2004, Vosko1980, Goedecker1996, Perdew1981, &
88 884544 : Tao2003, Wellendorff2012/))
89 :
90 73712 : NULLIFY (subsection, keyword)
91 : CALL keyword_create( &
92 : keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
93 : description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// &
94 : "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// &
95 : "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// &
96 : "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", &
97 : usage="&xc_functional BLYP", &
98 : enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
99 : "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
100 : enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
101 : xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
102 : enum_desc=s2a("B3LYP", &
103 : "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
104 : "BLYP", "BP", "PADE", "Alias for PADE", &
105 : "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
106 : "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
107 : "BEEFVDW", "NO_SHORTCUT", "NONE"), &
108 : default_i_val=xc_funct_no_shortcut, &
109 73712 : lone_keyword_i_val=xc_funct_no_shortcut)
110 73712 : CALL section_add_keyword(section, keyword)
111 73712 : CALL keyword_release(keyword)
112 :
113 : CALL section_create(subsection, __LOCATION__, name="BECKE88", &
114 : description="Uses the Becke 88 exchange functional", &
115 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
116 147424 : citations=(/Becke1988/))
117 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
118 : description="activates the functional", &
119 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
120 73712 : CALL section_add_keyword(subsection, keyword)
121 73712 : CALL keyword_release(keyword)
122 : CALL keyword_create( &
123 : keyword, __LOCATION__, name="scale_x", &
124 : description="scales the exchange part of the functional", &
125 73712 : default_r_val=1._dp)
126 73712 : CALL section_add_keyword(subsection, keyword)
127 73712 : CALL keyword_release(keyword)
128 :
129 73712 : CALL section_add_subsection(section, subsection)
130 73712 : CALL section_release(subsection)
131 :
132 : CALL section_create(subsection, __LOCATION__, name="LYP_ADIABATIC", &
133 : description="Uses the LYP correlation functional in an adiabatic fashion", &
134 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
135 147424 : citations=(/Lee1988/))
136 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
137 : description="activates the functional", &
138 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
139 73712 : CALL section_add_keyword(subsection, keyword)
140 73712 : CALL keyword_release(keyword)
141 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
142 : description="Defines the parameter of the adiabatic curve.", &
143 73712 : default_r_val=1._dp)
144 73712 : CALL section_add_keyword(subsection, keyword)
145 73712 : CALL keyword_release(keyword)
146 :
147 73712 : CALL section_add_subsection(section, subsection)
148 73712 : CALL section_release(subsection)
149 :
150 : CALL section_create(subsection, __LOCATION__, name="BECKE88_LR_ADIABATIC", &
151 : description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
152 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
153 147424 : citations=(/Becke1988/))
154 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
155 : description="activates the functional", &
156 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
157 73712 : CALL section_add_keyword(subsection, keyword)
158 73712 : CALL keyword_release(keyword)
159 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
160 : description="scales the exchange part of the functional", &
161 73712 : default_r_val=1._dp)
162 73712 : CALL section_add_keyword(subsection, keyword)
163 73712 : CALL keyword_release(keyword)
164 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
165 : description="Potential parameter in erf(omega*r)/r", &
166 73712 : default_r_val=1._dp)
167 73712 : CALL section_add_keyword(subsection, keyword)
168 73712 : CALL keyword_release(keyword)
169 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
170 : description="Defines the parameter of the adiabatic curve", &
171 73712 : default_r_val=1._dp)
172 73712 : CALL section_add_keyword(subsection, keyword)
173 73712 : CALL keyword_release(keyword)
174 :
175 73712 : CALL section_add_subsection(section, subsection)
176 73712 : CALL section_release(subsection)
177 :
178 : CALL section_create(subsection, __LOCATION__, name="BECKE88_LR", &
179 : description="Uses the Becke 88 longrange exchange functional", &
180 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
181 147424 : citations=(/Becke1988/))
182 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
183 : description="activates the functional", &
184 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
185 73712 : CALL section_add_keyword(subsection, keyword)
186 73712 : CALL keyword_release(keyword)
187 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
188 : description="scales the exchange part of the functional", &
189 73712 : default_r_val=1._dp)
190 73712 : CALL section_add_keyword(subsection, keyword)
191 73712 : CALL keyword_release(keyword)
192 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
193 : description="Potential parameter in erf(omega*r)/r", &
194 73712 : default_r_val=1._dp)
195 73712 : CALL section_add_keyword(subsection, keyword)
196 73712 : CALL keyword_release(keyword)
197 :
198 73712 : CALL section_add_subsection(section, subsection)
199 73712 : CALL section_release(subsection)
200 :
201 : CALL section_create(subsection, __LOCATION__, name="LYP", &
202 : description="Uses the LYP functional", &
203 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
204 147424 : citations=(/Lee1988/))
205 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
206 : description="activates the functional", &
207 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
208 73712 : CALL section_add_keyword(subsection, keyword)
209 73712 : CALL keyword_release(keyword)
210 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
211 : description="scales the correlation part of the functional", &
212 73712 : default_r_val=1._dp)
213 73712 : CALL section_add_keyword(subsection, keyword)
214 73712 : CALL keyword_release(keyword)
215 73712 : CALL section_add_subsection(section, subsection)
216 73712 : CALL section_release(subsection)
217 :
218 : CALL section_create(subsection, __LOCATION__, name="PADE", &
219 : description="Uses the PADE functional", &
220 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
221 147424 : citations=(/Goedecker1996/))
222 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
223 : description="activates the functional", &
224 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
225 73712 : CALL section_add_keyword(subsection, keyword)
226 73712 : CALL keyword_release(keyword)
227 73712 : CALL section_add_subsection(section, subsection)
228 73712 : CALL section_release(subsection)
229 :
230 : CALL section_create(subsection, __LOCATION__, name="HCTH", &
231 : description="Uses the HCTH class of functionals", &
232 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
233 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_SET", &
234 : description="Which version of the parameters should be used", &
235 : usage="PARAMETER_SET 407", &
236 : enum_c_vals=(/"93 ", "120", "147", "407", "HLE"/), &
237 : enum_i_vals=(/93, 120, 147, 407, 408/), &
238 442272 : default_i_val=120)
239 73712 : CALL section_add_keyword(subsection, keyword)
240 73712 : CALL keyword_release(keyword)
241 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
242 : description="activates the functional", &
243 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
244 73712 : CALL section_add_keyword(subsection, keyword)
245 73712 : CALL keyword_release(keyword)
246 73712 : CALL section_add_subsection(section, subsection)
247 73712 : CALL section_release(subsection)
248 :
249 : CALL section_create(subsection, __LOCATION__, name="OPTX", &
250 : description="Uses the OPTX functional", &
251 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
252 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
253 : description="activates the functional", &
254 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
255 73712 : CALL section_add_keyword(subsection, keyword)
256 73712 : CALL keyword_release(keyword)
257 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
258 : description="scales the exchange part of the functional", &
259 73712 : default_r_val=1._dp)
260 73712 : CALL section_add_keyword(subsection, keyword)
261 73712 : CALL keyword_release(keyword)
262 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
263 : description="OPTX a1 coefficient", &
264 73712 : default_r_val=1.05151_dp)
265 73712 : CALL section_add_keyword(subsection, keyword)
266 73712 : CALL keyword_release(keyword)
267 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
268 : description="OPTX a2 coefficient", &
269 73712 : default_r_val=1.43169_dp)
270 73712 : CALL section_add_keyword(subsection, keyword)
271 73712 : CALL keyword_release(keyword)
272 : CALL keyword_create(keyword, __LOCATION__, name="gamma", &
273 : description="OPTX gamma coefficient", &
274 73712 : default_r_val=0.006_dp)
275 73712 : CALL section_add_keyword(subsection, keyword)
276 73712 : CALL keyword_release(keyword)
277 73712 : CALL section_add_subsection(section, subsection)
278 73712 : CALL section_release(subsection)
279 :
280 73712 : CALL libxc_add_sections(section)
281 :
282 : CALL section_create(subsection, __LOCATION__, name="CS1", &
283 : description="Uses the CS1 functional", &
284 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
285 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
286 : description="activates the functional", &
287 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
288 73712 : CALL section_add_keyword(subsection, keyword)
289 73712 : CALL keyword_release(keyword)
290 73712 : CALL section_add_subsection(section, subsection)
291 73712 : CALL section_release(subsection)
292 :
293 : CALL section_create(subsection, __LOCATION__, name="XGGA", &
294 : description="Uses one of the XGGA functionals (optimized versions of "// &
295 : "some of these functionals might be available outside this section).", &
296 73712 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
297 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
298 : description="activates the functional", &
299 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
300 73712 : CALL section_add_keyword(subsection, keyword)
301 73712 : CALL keyword_release(keyword)
302 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
303 : description="Which one of the XGGA functionals should be used", &
304 : usage="FUNCTIONAL PW86X", &
305 : enum_c_vals=(/ &
306 : "BECKE88X", &
307 : "PW86X ", &
308 : "PW91X ", &
309 : "PBEX ", &
310 : "REV_PBEX", &
311 : "OPTX ", &
312 : "EV93 "/), &
313 : enum_i_vals=(/xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93/), &
314 589696 : default_i_val=xgga_b88x)
315 73712 : CALL section_add_keyword(subsection, keyword)
316 73712 : CALL keyword_release(keyword)
317 73712 : CALL section_add_subsection(section, subsection)
318 73712 : CALL section_release(subsection)
319 :
320 : CALL section_create(subsection, __LOCATION__, name="KE_GGA", &
321 : description="Uses one of the KE_GGA functionals (optimized versions of "// &
322 : "some of these functionals might be available outside this section). "// &
323 : "These functionals are needed for the computation of the kinetic "// &
324 : "energy in the Kim-Gordon method.", &
325 73712 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
326 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
327 : description="activates the functional", &
328 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
329 73712 : CALL section_add_keyword(subsection, keyword)
330 73712 : CALL keyword_release(keyword)
331 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
332 : description="Which one of the KE_GGA functionals should be used", &
333 : usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
334 : enum_c_vals=(/"OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "/), &
335 : enum_i_vals=(/ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe/), &
336 : enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
337 : "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
338 : "Uses Lee, Lee, and Parr functional", &
339 : "Uses Perdew and Wang's 1986 functional", &
340 : "Uses Perdew and Wang's 1991 functional", &
341 : "Uses Lembarki and Chermette functional", &
342 : "Uses Thakkar functional", &
343 : "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
344 663408 : default_i_val=ke_llp)
345 73712 : CALL section_add_keyword(subsection, keyword)
346 73712 : CALL keyword_release(keyword)
347 73712 : CALL section_add_subsection(section, subsection)
348 73712 : CALL section_release(subsection)
349 :
350 : CALL section_create(subsection, __LOCATION__, name="P86C", &
351 : description="Uses the P86C functional", &
352 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
353 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
354 : description="activates the functional", &
355 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
356 73712 : CALL section_add_keyword(subsection, keyword)
357 73712 : CALL keyword_release(keyword)
358 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
359 : description="scales the correlation part of the functional", &
360 73712 : default_r_val=1._dp)
361 73712 : CALL section_add_keyword(subsection, keyword)
362 73712 : CALL keyword_release(keyword)
363 73712 : CALL section_add_subsection(section, subsection)
364 73712 : CALL section_release(subsection)
365 :
366 : CALL section_create(subsection, __LOCATION__, name="PW92", &
367 : description="Uses the PerdewWang correlation functional.", &
368 73712 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
369 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
370 : description="activates the functional", &
371 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
372 73712 : CALL section_add_keyword(subsection, keyword)
373 73712 : CALL keyword_release(keyword)
374 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
375 : description="Scaling of the energy functional", &
376 73712 : default_r_val=1.0_dp)
377 73712 : CALL section_add_keyword(subsection, keyword)
378 73712 : CALL keyword_release(keyword)
379 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
380 : description="Which one of parametrizations should be used", &
381 : usage="PARAMETRIZATION DMC", &
382 : enum_c_vals=(/ &
383 : "ORIGINAL", &
384 : "DMC ", &
385 : "VMC "/), &
386 : enum_i_vals=(/c_pw92, c_pw92dmc, c_pw92vmc/), &
387 294848 : default_i_val=c_pw92)
388 73712 : CALL section_add_keyword(subsection, keyword)
389 73712 : CALL keyword_release(keyword)
390 73712 : CALL section_add_subsection(section, subsection)
391 73712 : CALL section_release(subsection)
392 :
393 : CALL section_create(subsection, __LOCATION__, name="PZ81", &
394 : description="Uses the PZ functional.", &
395 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
396 221136 : citations=(/Perdew1981, Ortiz1994/))
397 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
398 : description="activates the functional", &
399 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
400 73712 : CALL section_add_keyword(subsection, keyword)
401 73712 : CALL keyword_release(keyword)
402 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
403 : description="Which one of parametrizations should be used", &
404 : usage="PARAMETRIZATION DMC", &
405 : enum_c_vals=(/ &
406 : "ORIGINAL", &
407 : "DMC ", &
408 : "VMC "/), &
409 : enum_i_vals=(/c_pz, c_pzdmc, c_pzvmc/), &
410 294848 : default_i_val=pz_orig)
411 73712 : CALL section_add_keyword(subsection, keyword)
412 73712 : CALL keyword_release(keyword)
413 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
414 : description="scales the correlation part of the functional", &
415 73712 : default_r_val=1._dp)
416 73712 : CALL section_add_keyword(subsection, keyword)
417 73712 : CALL keyword_release(keyword)
418 73712 : CALL section_add_subsection(section, subsection)
419 73712 : CALL section_release(subsection)
420 :
421 : CALL section_create(subsection, __LOCATION__, name="TFW", &
422 : description="Uses the TFW functional", &
423 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
424 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
425 : description="activates the functional", &
426 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
427 73712 : CALL section_add_keyword(subsection, keyword)
428 73712 : CALL keyword_release(keyword)
429 73712 : CALL section_add_subsection(section, subsection)
430 73712 : CALL section_release(subsection)
431 :
432 : CALL section_create(subsection, __LOCATION__, name="TF", &
433 : description="Uses the TF functional", &
434 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
435 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
436 : description="activates the functional", &
437 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
438 73712 : CALL section_add_keyword(subsection, keyword)
439 73712 : CALL keyword_release(keyword)
440 73712 : CALL section_add_subsection(section, subsection)
441 73712 : CALL section_release(subsection)
442 :
443 : CALL section_create(subsection, __LOCATION__, name="VWN", &
444 : description="Uses the VWN functional", &
445 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
446 147424 : citations=(/Vosko1980/))
447 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
448 : description="activates the functional", &
449 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
450 73712 : CALL section_add_keyword(subsection, keyword)
451 73712 : CALL keyword_release(keyword)
452 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
453 : description="scales the correlation part of the functional", &
454 73712 : default_r_val=1._dp)
455 73712 : CALL section_add_keyword(subsection, keyword)
456 73712 : CALL keyword_release(keyword)
457 :
458 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_TYPE", &
459 : description="Which version of the VWN functional should be used", &
460 : usage="FUNCTIONAL_TYPE VWN5", &
461 : enum_c_vals=s2a("VWN5", "VWN3"), &
462 : enum_i_vals=(/do_vwn5, do_vwn3/), &
463 : enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
464 : "This version is the default in Gaussian, but not recommended. "// &
465 : "Notice that it is also employed in Gaussian's default version of B3LYP"), &
466 73712 : default_i_val=do_vwn5)
467 :
468 73712 : CALL section_add_keyword(subsection, keyword)
469 73712 : CALL keyword_release(keyword)
470 73712 : CALL section_add_subsection(section, subsection)
471 73712 : CALL section_release(subsection)
472 :
473 : CALL section_create(subsection, __LOCATION__, name="XALPHA", &
474 : description="Uses the XALPHA (SLATER) functional.", &
475 73712 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
476 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
477 : description="activates the functional", &
478 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
479 73712 : CALL section_add_keyword(subsection, keyword)
480 73712 : CALL keyword_release(keyword)
481 : CALL keyword_create(keyword, __LOCATION__, name="XA", &
482 : description="Value of the xa parameter (this does not change the exponent, "// &
483 : "just the mixing)", &
484 73712 : usage="XA 0.7", default_r_val=2._dp/3._dp)
485 73712 : CALL section_add_keyword(subsection, keyword)
486 73712 : CALL keyword_release(keyword)
487 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
488 : description="scales the exchange part of the functional", &
489 73712 : default_r_val=1._dp)
490 73712 : CALL section_add_keyword(subsection, keyword)
491 73712 : CALL keyword_release(keyword)
492 73712 : CALL section_add_subsection(section, subsection)
493 73712 : CALL section_release(subsection)
494 :
495 : CALL section_create(subsection, __LOCATION__, name="TPSS", &
496 : description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
497 : "In such cases, use the LIBXC version instead.", &
498 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
499 147424 : citations=(/Tao2003/))
500 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
501 : description="Activates the functional", &
502 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
503 73712 : CALL section_add_keyword(subsection, keyword)
504 73712 : CALL keyword_release(keyword)
505 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
506 : description="scales the exchange part of the functional", &
507 73712 : default_r_val=1._dp)
508 73712 : CALL section_add_keyword(subsection, keyword)
509 73712 : CALL keyword_release(keyword)
510 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
511 : description="scales the correlation part of the functional", &
512 73712 : default_r_val=1._dp)
513 73712 : CALL section_add_keyword(subsection, keyword)
514 73712 : CALL keyword_release(keyword)
515 73712 : CALL section_add_subsection(section, subsection)
516 73712 : CALL section_release(subsection)
517 :
518 : CALL section_create(subsection, __LOCATION__, name="PBE", &
519 : description="Uses the PBE functional", &
520 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
521 294848 : citations=(/Perdew1996, Zhang1998, Perdew2008/))
522 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
523 : description="activates the functional", &
524 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
525 73712 : CALL section_add_keyword(subsection, keyword)
526 73712 : CALL keyword_release(keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
528 : description="switches between the different "// &
529 : "parametrizations of the functional. "// &
530 : "Note: Beta parameters used have only 5 significant digits, "// &
531 : "as published. For higher precision and program comparison "// &
532 : "use the LIBXC library.", &
533 : enum_i_vals=(/xc_pbe_orig, xc_pbe_rev, xc_pbe_sol/), &
534 : enum_c_vals=(/"ORIG ", "revPBE", "PBEsol"/), &
535 : enum_desc=(/"original PBE ", &
536 : "revised PBE (revPBE) ", &
537 : "PBE for solids and surfaces (PBEsol)"/), &
538 515984 : default_i_val=xc_pbe_orig)
539 73712 : CALL section_add_keyword(subsection, keyword)
540 73712 : CALL keyword_release(keyword)
541 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
542 : description="scales the exchange part of the functional", &
543 73712 : default_r_val=1._dp)
544 73712 : CALL section_add_keyword(subsection, keyword)
545 73712 : CALL keyword_release(keyword)
546 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
547 : description="scales the correlation part of the functional", &
548 73712 : default_r_val=1._dp)
549 73712 : CALL section_add_keyword(subsection, keyword)
550 73712 : CALL keyword_release(keyword)
551 73712 : CALL section_add_subsection(section, subsection)
552 73712 : CALL section_release(subsection)
553 :
554 : CALL section_create(subsection, __LOCATION__, name="XWPBE", &
555 : description="Uses the short range PBE functional", &
556 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
557 147424 : citations=(/Heyd2004/))
558 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
559 : description="activates the functional", &
560 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
561 73712 : CALL section_add_keyword(subsection, keyword)
562 73712 : CALL keyword_release(keyword)
563 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
564 : description="scales the exchange part of the functional", &
565 73712 : default_r_val=1._dp)
566 73712 : CALL section_add_keyword(subsection, keyword)
567 73712 : CALL keyword_release(keyword)
568 : CALL keyword_create(keyword, __LOCATION__, name="scale_x0", &
569 : description="scales the exchange part of the original hole PBE-functional", &
570 73712 : default_r_val=0.0_dp)
571 73712 : CALL section_add_keyword(subsection, keyword)
572 73712 : CALL keyword_release(keyword)
573 : CALL keyword_create(keyword, __LOCATION__, name="omega", &
574 : description="screening parameter", &
575 73712 : default_r_val=1._dp)
576 73712 : CALL section_add_keyword(subsection, keyword)
577 73712 : CALL keyword_release(keyword)
578 73712 : CALL section_add_subsection(section, subsection)
579 73712 : CALL section_release(subsection)
580 :
581 : CALL section_create(subsection, __LOCATION__, name="BECKE97", &
582 : description="Uses the Becke 97 exchange correlation functional", &
583 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
584 221136 : citations=(/Becke1997, Grimme2006/))
585 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
586 : description="activates the functional", &
587 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
588 73712 : CALL section_add_keyword(subsection, keyword)
589 73712 : CALL keyword_release(keyword)
590 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
591 : description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
592 73712 : default_r_val=-1._dp)
593 73712 : CALL section_add_keyword(subsection, keyword)
594 73712 : CALL keyword_release(keyword)
595 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
596 : description="scales the correlation part of the functional", &
597 73712 : default_r_val=1._dp)
598 73712 : CALL section_add_keyword(subsection, keyword)
599 73712 : CALL keyword_release(keyword)
600 : CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
601 : description="switches between the B97 and Grimme parametrization ", &
602 : enum_i_vals=(/xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c/), &
603 : enum_c_vals=(/"ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "/), &
604 442272 : default_i_val=xc_b97_orig)
605 73712 : CALL section_add_keyword(subsection, keyword)
606 73712 : CALL keyword_release(keyword)
607 :
608 73712 : CALL section_add_subsection(section, subsection)
609 73712 : CALL section_release(subsection)
610 :
611 : CALL section_create(subsection, __LOCATION__, name="BECKE_ROUSSEL", &
612 : description="Becke Roussel exchange hole model. Can be used "// &
613 : "as long range correction with a truncated coulomb potential", &
614 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
615 221136 : citations=(/BeckeRoussel1989, Proynov2007/))
616 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
617 : description="activates the functional", &
618 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
619 73712 : CALL section_add_keyword(subsection, keyword)
620 73712 : CALL keyword_release(keyword)
621 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
622 : description="scales the exchange part of the functional", &
623 73712 : default_r_val=1._dp)
624 73712 : CALL section_add_keyword(subsection, keyword)
625 73712 : CALL keyword_release(keyword)
626 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
627 : description="Defines the cutoff radius for the truncation. "// &
628 : "If put to zero, the standard full range potential will be used", &
629 73712 : usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
630 73712 : CALL section_add_keyword(subsection, keyword)
631 73712 : CALL keyword_release(keyword)
632 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
633 : description="Parameter in the exchange hole. "// &
634 : "Usually this is put to 1.0 or 0.8", &
635 73712 : usage="GAMMA 0.8", default_r_val=1.0_dp)
636 73712 : CALL section_add_keyword(subsection, keyword)
637 73712 : CALL keyword_release(keyword)
638 73712 : CALL section_add_subsection(section, subsection)
639 73712 : CALL section_release(subsection)
640 :
641 : CALL section_create(subsection, __LOCATION__, name="LDA_HOLE_T_C_LR", &
642 : description="LDA exchange hole model in truncated coulomb potential", &
643 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
644 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
645 : description="activates the functional", &
646 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
647 73712 : CALL section_add_keyword(subsection, keyword)
648 73712 : CALL keyword_release(keyword)
649 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
650 : description="scales the exchange part of the functional", &
651 73712 : default_r_val=1._dp)
652 73712 : CALL section_add_keyword(subsection, keyword)
653 73712 : CALL keyword_release(keyword)
654 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
655 : description="Defines cutoff for lower integration boundary", &
656 73712 : default_r_val=0.0_dp, unit_str="angstrom")
657 73712 : CALL section_add_keyword(subsection, keyword)
658 73712 : CALL keyword_release(keyword)
659 73712 : CALL section_add_subsection(section, subsection)
660 73712 : CALL section_release(subsection)
661 :
662 : CALL section_create(subsection, __LOCATION__, name="PBE_HOLE_T_C_LR", &
663 : description="PBE exchange hole model in trucanted coulomb potential", &
664 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
665 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
666 : description="activates the functional", &
667 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
668 73712 : CALL section_add_keyword(subsection, keyword)
669 73712 : CALL keyword_release(keyword)
670 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
671 : description="scales the exchange part of the functional", &
672 73712 : default_r_val=1._dp)
673 73712 : CALL section_add_keyword(subsection, keyword)
674 73712 : CALL keyword_release(keyword)
675 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
676 : description="Defines cutoff for lower integration boundary", &
677 73712 : default_r_val=1.0_dp, unit_str="angstrom")
678 73712 : CALL section_add_keyword(subsection, keyword)
679 73712 : CALL keyword_release(keyword)
680 73712 : CALL section_add_subsection(section, subsection)
681 73712 : CALL section_release(subsection)
682 :
683 : CALL section_create(subsection, __LOCATION__, name="GV09", &
684 : description="Combination of three different exchange hole models", &
685 73712 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
686 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
687 : description="activates the functional", &
688 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
689 73712 : CALL section_add_keyword(subsection, keyword)
690 73712 : CALL keyword_release(keyword)
691 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
692 : description="scales the exchange part of the functional", &
693 73712 : default_r_val=1._dp)
694 73712 : CALL section_add_keyword(subsection, keyword)
695 73712 : CALL keyword_release(keyword)
696 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
697 : description="Defines cutoff for lower integration boundary", &
698 73712 : default_r_val=0.0_dp, unit_str="angstrom")
699 73712 : CALL section_add_keyword(subsection, keyword)
700 73712 : CALL keyword_release(keyword)
701 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
702 : description="Parameter for Becke Roussel hole", &
703 73712 : default_r_val=1.0_dp)
704 73712 : CALL section_add_keyword(subsection, keyword)
705 73712 : CALL keyword_release(keyword)
706 73712 : CALL section_add_subsection(section, subsection)
707 73712 : CALL section_release(subsection)
708 :
709 : CALL section_create(subsection, __LOCATION__, name="BEEF", & !rk: BEEF Exchange
710 : description="Uses the BEEFvdW exchange functional", &
711 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
712 147424 : citations=(/Wellendorff2012/))
713 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
714 : description="activates the functional", &
715 73712 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
716 73712 : CALL section_add_keyword(subsection, keyword)
717 73712 : CALL keyword_release(keyword)
718 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
719 : description="scales the exchange part of the functional", &
720 73712 : default_r_val=1._dp)
721 73712 : CALL section_add_keyword(subsection, keyword)
722 73712 : CALL keyword_release(keyword)
723 73712 : CALL section_add_subsection(section, subsection)
724 73712 : CALL section_release(subsection)
725 :
726 73712 : END SUBROUTINE create_xc_fun_section
727 :
728 : ! **************************************************************************************************
729 : !> \brief creates the structure of the section needed to select an xc potential
730 : !> \param section the section that will be created
731 : !> \author thomas chassaing
732 : ! **************************************************************************************************
733 64492 : SUBROUTINE create_xc_potential_section(section)
734 : TYPE(section_type), POINTER :: section
735 :
736 : TYPE(keyword_type), POINTER :: keyword
737 : TYPE(section_type), POINTER :: subsection
738 :
739 64492 : CPASSERT(.NOT. ASSOCIATED(section))
740 : CALL section_create(section, __LOCATION__, name="xc_potential", &
741 : description="The xc potential to use (CAREFUL: xc potential here refers "// &
742 : "to potentials that are not derived from an xc functional, but rather are "// &
743 : "modelled directly. Therefore there is no consistent xc energy available. "// &
744 : "To still get an energy expression, see ENERGY below", &
745 64492 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
746 :
747 64492 : NULLIFY (subsection, keyword)
748 : CALL section_create(subsection, __LOCATION__, name="SAOP", &
749 : description="Uses the SAOP potential", &
750 64492 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
751 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
752 : description="Value of the alpha parameter (default = 1.19).", &
753 64492 : usage="ALPHA 1.19", default_r_val=1.19_dp)
754 64492 : CALL section_add_keyword(subsection, keyword)
755 64492 : CALL keyword_release(keyword)
756 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
757 : description="Value of the beta parameter (default = 0.01).", &
758 64492 : usage="BETA 0.01", default_r_val=0.01_dp)
759 64492 : CALL section_add_keyword(subsection, keyword)
760 64492 : CALL keyword_release(keyword)
761 : CALL keyword_create(keyword, __LOCATION__, name="K_RHO", &
762 : description="Value of the K_rho parameter (default = 0.42).", &
763 64492 : usage="ALPHA 0.42", default_r_val=0.42_dp)
764 64492 : CALL section_add_keyword(subsection, keyword)
765 64492 : CALL keyword_release(keyword)
766 64492 : CALL section_add_subsection(section, subsection)
767 64492 : CALL section_release(subsection)
768 :
769 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
770 : description="How to determine the total energy.", &
771 : usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
772 : enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
773 : enum_i_vals=(/xc_pot_energy_none, &
774 : xc_pot_energy_xc_functional, &
775 : xc_pot_energy_xc_functional, &
776 : xc_pot_energy_sum_eigenvalues, &
777 : xc_pot_energy_sum_eigenvalues/), &
778 64492 : default_i_val=xc_pot_energy_none)
779 64492 : CALL section_add_keyword(section, keyword)
780 64492 : CALL keyword_release(keyword)
781 :
782 64492 : END SUBROUTINE create_xc_potential_section
783 :
784 : ! **************************************************************************************************
785 : !> \brief creates the structure of the section needed to select an xc kernel
786 : !> \param section the section that will be created
787 : !> \author JGH
788 : ! **************************************************************************************************
789 64492 : SUBROUTINE create_xc_kernel_section(section)
790 : TYPE(section_type), POINTER :: section
791 :
792 : TYPE(keyword_type), POINTER :: keyword
793 :
794 64492 : CPASSERT(.NOT. ASSOCIATED(section))
795 : CALL section_create(section, __LOCATION__, name="XC_KERNEL", &
796 : description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
797 : "to kernels that are not derived from an xc functional, but rather are "// &
798 : "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
799 : "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
800 64492 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
801 :
802 64492 : NULLIFY (keyword)
803 : CALL keyword_create( &
804 : keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
805 : description="Selection of kernel functionals.", &
806 : usage="&XC_KERNEL LDAfxc", &
807 : enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
808 : enum_i_vals=(/fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none/), &
809 : enum_desc=s2a("Fxc based on LDA PADE approximation", &
810 : "Fxc based on LDA functionals", &
811 : "Fxc model from fit to PBE functional", &
812 : "NONE"), &
813 : default_i_val=fxc_none, &
814 64492 : lone_keyword_i_val=fxc_none)
815 64492 : CALL section_add_keyword(section, keyword)
816 64492 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", &
819 : description="List of parameters specific to the kernel function", &
820 : usage="PARAMETER <REAL> .. <REAL>", &
821 64492 : type_of_var=real_t, n_var=-1)
822 64492 : CALL section_add_keyword(section, keyword)
823 64492 : CALL keyword_release(keyword)
824 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
825 : description="B97 GAMMA parameters [gx, gab, gaa]", &
826 : usage="GAMMA <REAL> <REAL> <REAL>", &
827 : default_r_vals=(/0.004_dp, 0.006_dp, 0.2_dp/), &
828 64492 : type_of_var=real_t, n_var=3)
829 64492 : CALL section_add_keyword(section, keyword)
830 64492 : CALL keyword_release(keyword)
831 : CALL keyword_create(keyword, __LOCATION__, name="C_XAA", &
832 : description="B97 C parameters for exchange", &
833 : usage="C_XAA <REAL> <REAL> <REAL>", &
834 : default_r_vals=(/1.0_dp, 0.63_dp, 0.94_dp/), &
835 64492 : type_of_var=real_t, n_var=3)
836 64492 : CALL section_add_keyword(section, keyword)
837 64492 : CALL keyword_release(keyword)
838 : CALL keyword_create(keyword, __LOCATION__, name="C_CAB", &
839 : description="B97 C parameters for same spin correlation.", &
840 : usage="C_CAB <REAL> <REAL> <REAL>", &
841 : default_r_vals=(/1.0_dp, 0.75_dp, -4.60_dp/), &
842 64492 : type_of_var=real_t, n_var=3)
843 64492 : CALL section_add_keyword(section, keyword)
844 64492 : CALL keyword_release(keyword)
845 : CALL keyword_create(keyword, __LOCATION__, name="C_CAA", &
846 : description="B97 C parameters for opposite spin correlation.", &
847 : usage="C_CAB <REAL> <REAL> <REAL>", &
848 : default_r_vals=(/0.17_dp, 2.35_dp, -2.55_dp/), &
849 64492 : type_of_var=real_t, n_var=3)
850 64492 : CALL section_add_keyword(section, keyword)
851 64492 : CALL keyword_release(keyword)
852 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
853 : description="Scaling parameter for exchange kernel.", &
854 64492 : usage="SCALE_X 0.2", default_r_val=1.0_dp)
855 64492 : CALL section_add_keyword(section, keyword)
856 64492 : CALL keyword_release(keyword)
857 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_C", &
858 : description="Scaling parameter for correlation kernel.", &
859 64492 : usage="SCALE_C 0.2", default_r_val=1.0_dp)
860 64492 : CALL section_add_keyword(section, keyword)
861 64492 : CALL keyword_release(keyword)
862 :
863 64492 : END SUBROUTINE create_xc_kernel_section
864 :
865 : ! **************************************************************************************************
866 : !> \brief creates the structure of the section needed to select an hfx kernel
867 : !> \param section the section that will be created
868 : !> \author JGH
869 : ! **************************************************************************************************
870 64492 : SUBROUTINE create_hfx_kernel_section(section)
871 : TYPE(section_type), POINTER :: section
872 :
873 : TYPE(keyword_type), POINTER :: keyword
874 : TYPE(section_type), POINTER :: subsection
875 :
876 64492 : CPASSERT(.NOT. ASSOCIATED(section))
877 : CALL section_create(section, __LOCATION__, name="HFX_KERNEL", &
878 : description="The hfx kernel to use. Cannot be combined with HF section.", &
879 64492 : n_keywords=1, n_subsections=2, repeats=.FALSE.)
880 :
881 64492 : NULLIFY (subsection, keyword)
882 : CALL keyword_create(keyword, __LOCATION__, name="DO_HFXSR", &
883 : description="Switch to use the HFXSR (short range) kernel.", &
884 : usage="DO_HFXSR T/F", default_l_val=.FALSE., &
885 64492 : lone_keyword_l_val=.TRUE.)
886 64492 : CALL section_add_keyword(section, keyword)
887 64492 : CALL keyword_release(keyword)
888 64492 : NULLIFY (subsection, keyword)
889 : CALL keyword_create(keyword, __LOCATION__, name="HFXSR_PRIMBAS", &
890 : description="Default number of primitives in ADMM basis in HFXSR. "// &
891 : "0 indicates the use of a contracted minimal basis. ", &
892 64492 : usage="HFXSR_PRIMBAS 3", default_i_val=0)
893 64492 : CALL section_add_keyword(section, keyword)
894 64492 : CALL keyword_release(keyword)
895 :
896 64492 : CALL create_hfx_section(subsection)
897 64492 : CALL section_add_subsection(section, subsection)
898 64492 : CALL section_release(subsection)
899 :
900 : CALL section_create(subsection, __LOCATION__, name="HFXLR", &
901 : description="Uses the HFXLR (long range) kernel", &
902 64492 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
903 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
904 : description="Value of lower range cutoff of interaction [Bohr]", &
905 64492 : usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
906 64492 : CALL section_add_keyword(subsection, keyword)
907 64492 : CALL keyword_release(keyword)
908 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
909 : description="Scaling parameter for HFX kernel.", &
910 64492 : usage="SCALE 0.25", default_r_val=1.00_dp)
911 64492 : CALL section_add_keyword(subsection, keyword)
912 64492 : CALL keyword_release(keyword)
913 64492 : CALL section_add_subsection(section, subsection)
914 64492 : CALL section_release(subsection)
915 :
916 64492 : END SUBROUTINE create_hfx_kernel_section
917 : ! **************************************************************************************************
918 : !> \brief creates the structure of the section needed for vdW potentials
919 : !> \param section the section that will be created
920 : !> \author jgh
921 : ! **************************************************************************************************
922 64492 : SUBROUTINE create_vdw_potential_section(section)
923 : TYPE(section_type), POINTER :: section
924 :
925 : TYPE(keyword_type), POINTER :: keyword
926 : TYPE(section_type), POINTER :: newsection, print_key, subsection
927 :
928 64492 : CPASSERT(.NOT. ASSOCIATED(section))
929 : CALL section_create(section, __LOCATION__, name="vdw_potential", &
930 : description="This section combines all possible additional dispersion "// &
931 : "corrections to the normal XC functionals. This can be more functionals "// &
932 : "or simple empirical pair potentials. ", &
933 : citations=(/grimme2006, Tran2013/), &
934 193476 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
935 :
936 64492 : NULLIFY (subsection, keyword)
937 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
938 : variants=s2a("DISPERSION_FUNCTIONAL"), &
939 : description="Type of dispersion/vdW functional or potential to use", &
940 : usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
941 : enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
942 : enum_i_vals=(/xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc/), &
943 : enum_desc=s2a("No dispersion/van der Waals functional", &
944 : "Pair potential van der Waals density functional", &
945 : "Nonlocal van der Waals density functional"), &
946 64492 : default_i_val=xc_vdw_fun_none)
947 64492 : CALL section_add_keyword(section, keyword)
948 64492 : CALL keyword_release(keyword)
949 :
950 : CALL section_create(subsection, __LOCATION__, name="PAIR_POTENTIAL", &
951 : description="Information on the pair potential to calculate dispersion", &
952 64492 : n_keywords=5, n_subsections=0, repeats=.TRUE.)
953 : CALL keyword_create(keyword, __LOCATION__, name="R_CUTOFF", &
954 : variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
955 : description="Range of potential. The cutoff will be 2 times this value. "// &
956 : "In the case of D4 it will be used for the 3-body term", &
957 : usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
958 64492 : unit_str="angstrom")
959 64492 : CALL section_add_keyword(subsection, keyword)
960 64492 : CALL keyword_release(keyword)
961 : CALL keyword_create(keyword, __LOCATION__, name="D4_CUTOFF", &
962 : description="Range of potential. The cutoff will be 2 times this value. "// &
963 : "Only used for the 2-body term of D4", &
964 : usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, &
965 64492 : unit_str="angstrom")
966 64492 : CALL section_add_keyword(subsection, keyword)
967 64492 : CALL keyword_release(keyword)
968 : CALL keyword_create(keyword, __LOCATION__, name="D4_CN_CUTOFF", &
969 : description="Coordination number cutoff for D4", &
970 : usage="D4_CN_CUTOFF 30.0", default_r_val=10.0_dp, &
971 64492 : unit_str="angstrom")
972 64492 : CALL section_add_keyword(subsection, keyword)
973 64492 : CALL keyword_release(keyword)
974 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
975 : description="Type of potential", &
976 : citations=(/grimme2006, grimme2010, grimme2011, Caldeweyher2020/), &
977 : usage="TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)", &
978 : enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
979 : enum_i_vals=(/vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
980 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4/), &
981 : enum_desc=s2a("Grimme D2 method", &
982 : "Grimme D3 method (zero damping)", &
983 : "Grimme D3 method (Becke-Johnson damping)", &
984 : "Grimme D4 method"), &
985 322460 : default_i_val=vdw_pairpot_dftd3)
986 64492 : CALL section_add_keyword(subsection, keyword)
987 64492 : CALL keyword_release(keyword)
988 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_FILE_NAME", &
989 : description="Name of the parameter file, may include a path (not used for D4)", &
990 : usage="PARAMETER_FILE_NAME <FILENAME>", &
991 64492 : default_lc_val="DISPERSION_PARAMETERS")
992 64492 : CALL section_add_keyword(subsection, keyword)
993 64492 : CALL keyword_release(keyword)
994 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_FUNCTIONAL", &
995 : description="Use parameters for this specific density functional. "// &
996 : "For available D3 and D3(BJ) parameters see: "// &
997 : "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
998 : "For the defintion of D4 parameters see: "// &
999 : "<https://github.com/dftd4/dftd4>.", &
1000 : usage="REFERENCE_FUNCTIONAL <functional>", &
1001 64492 : type_of_var=char_t)
1002 64492 : CALL section_add_keyword(subsection, keyword)
1003 64492 : CALL keyword_release(keyword)
1004 : CALL keyword_create(keyword, __LOCATION__, name="D4_REFERENCE_CODE", &
1005 : description="Calculate D4 energy using external library.", &
1006 : usage="D4_REFERENCE_CODE", default_l_val=.TRUE., &
1007 64492 : lone_keyword_l_val=.TRUE.)
1008 64492 : CALL section_add_keyword(subsection, keyword)
1009 64492 : CALL keyword_release(keyword)
1010 : CALL keyword_create(keyword, __LOCATION__, name="D4_DEBUG", &
1011 : description="Debug output for D4 method using reference code.", &
1012 : usage="D4_DEBUG", default_l_val=.FALSE., &
1013 64492 : lone_keyword_l_val=.TRUE.)
1014 64492 : CALL section_add_keyword(subsection, keyword)
1015 64492 : CALL keyword_release(keyword)
1016 : CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
1017 : variants=["SCALING"], &
1018 : description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// &
1019 : " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1020 128984 : usage="SCALING 0.2", default_r_val=0._dp)
1021 64492 : CALL section_add_keyword(subsection, keyword)
1022 64492 : CALL keyword_release(keyword)
1023 : CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", &
1024 : variants=["EXP_PRE"], &
1025 : description="Prefactor in exponential damping factor (DFT-D2 potential)", &
1026 128984 : usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1027 64492 : CALL section_add_keyword(subsection, keyword)
1028 64492 : CALL keyword_release(keyword)
1029 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CN", &
1030 : description="Cutoff value for coordination number function (DFT-D3 method)", &
1031 64492 : usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1032 64492 : CALL section_add_keyword(subsection, keyword)
1033 64492 : CALL keyword_release(keyword)
1034 : CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
1035 : description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method,"// &
1036 : " if set to zero CP2K attempts"// &
1037 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1038 : usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1039 64492 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
1040 64492 : CALL section_add_keyword(subsection, keyword)
1041 64492 : CALL keyword_release(keyword)
1042 : CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
1043 : description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method,"// &
1044 : " if set to zero CP2K attempts"// &
1045 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1046 : usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1047 64492 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1048 64492 : CALL section_add_keyword(subsection, keyword)
1049 64492 : CALL keyword_release(keyword)
1050 : CALL keyword_create(keyword, __LOCATION__, name="D4_SCALING", &
1051 : description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method,"// &
1052 : " if set to zero CP2K attempts"// &
1053 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1054 : usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1055 64492 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1056 64492 : CALL section_add_keyword(subsection, keyword)
1057 64492 : CALL keyword_release(keyword)
1058 : CALL keyword_create(keyword, __LOCATION__, name="CALCULATE_C9_TERM", &
1059 : description="Calculate C9 terms in DFT-D3 model", &
1060 : usage="CALCULATE_C9_TERM", default_l_val=.FALSE., &
1061 64492 : lone_keyword_l_val=.TRUE.)
1062 64492 : CALL section_add_keyword(subsection, keyword)
1063 64492 : CALL keyword_release(keyword)
1064 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_C9_TERM", &
1065 : description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1066 : usage="REFERENCE_C9_TERM", default_l_val=.FALSE., &
1067 64492 : lone_keyword_l_val=.TRUE.)
1068 64492 : CALL section_add_keyword(subsection, keyword)
1069 64492 : CALL keyword_release(keyword)
1070 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_S9_TERM", &
1071 : description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1072 64492 : usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1073 64492 : CALL section_add_keyword(subsection, keyword)
1074 64492 : CALL keyword_release(keyword)
1075 : CALL keyword_create(keyword, __LOCATION__, name="LONG_RANGE_CORRECTION", &
1076 : description="Calculate a long range correction to the DFT-D3 model."// &
1077 : " WARNING: Use with care! Only for isotropic dense systems.", &
1078 : usage="LONG_RANGE_CORRECTION", default_l_val=.FALSE., &
1079 64492 : lone_keyword_l_val=.TRUE.)
1080 64492 : CALL section_add_keyword(subsection, keyword)
1081 64492 : CALL keyword_release(keyword)
1082 : CALL keyword_create(keyword, __LOCATION__, name="SHORT_RANGE_CORRECTION", &
1083 : description="Calculate a short-range bond correction to the DFT-D3 model", &
1084 : usage="SHORT_RANGE_CORRECTION", default_l_val=.FALSE., &
1085 64492 : lone_keyword_l_val=.TRUE.)
1086 64492 : CALL section_add_keyword(subsection, keyword)
1087 64492 : CALL keyword_release(keyword)
1088 : CALL keyword_create(keyword, __LOCATION__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1089 : description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1090 : "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1091 : "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1092 : usage="SHORT_RANGE_CORRECTION_PARAMETRS", default_r_vals=(/0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp/), &
1093 64492 : n_var=4, type_of_var=real_t)
1094 64492 : CALL section_add_keyword(subsection, keyword)
1095 64492 : CALL keyword_release(keyword)
1096 : ! KG molecular corrections
1097 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_CORRECTION", &
1098 : description="Calculate a intermolecular correction to the DFT-D3 model", &
1099 : usage="MOLECULE_CORRECTION", default_l_val=.FALSE., &
1100 64492 : lone_keyword_l_val=.TRUE.)
1101 64492 : CALL section_add_keyword(subsection, keyword)
1102 64492 : CALL keyword_release(keyword)
1103 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_CORRECTION_C8", &
1104 : description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1105 64492 : usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1106 64492 : CALL section_add_keyword(subsection, keyword)
1107 64492 : CALL keyword_release(keyword)
1108 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
1109 : description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1110 : " Needs PRINT_DFTD section to be specified.", &
1111 : usage="VERBOSE_OUTPUT", default_l_val=.FALSE., &
1112 64492 : lone_keyword_l_val=.TRUE.)
1113 64492 : CALL section_add_keyword(subsection, keyword)
1114 64492 : CALL keyword_release(keyword)
1115 :
1116 : ! Set coordination numbers by atom numbers
1117 : CALL keyword_create(keyword, __LOCATION__, name="D3_EXCLUDE_KIND", &
1118 : description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1119 : usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.FALSE., &
1120 64492 : n_var=-1, type_of_var=integer_t)
1121 64492 : CALL section_add_keyword(subsection, keyword)
1122 64492 : CALL keyword_release(keyword)
1123 :
1124 : ! Ignore selected pair interactins
1125 : CALL keyword_create(keyword, __LOCATION__, name="D3_EXCLUDE_KIND_PAIR", &
1126 : description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1127 : usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.TRUE., &
1128 64492 : n_var=2, type_of_var=integer_t)
1129 64492 : CALL section_add_keyword(subsection, keyword)
1130 64492 : CALL keyword_release(keyword)
1131 :
1132 : ! Set coordination numbers by atom kinds
1133 : CALL keyword_create(keyword, __LOCATION__, name="KIND_COORDINATION_NUMBERS", &
1134 : description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1135 : usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.TRUE., &
1136 64492 : n_var=-1, type_of_var=char_t)
1137 64492 : CALL section_add_keyword(subsection, keyword)
1138 64492 : CALL keyword_release(keyword)
1139 : ! Set coordination numbers by atom numbers
1140 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COORDINATION_NUMBERS", &
1141 : description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1142 : usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.TRUE., &
1143 64492 : n_var=-1, type_of_var=char_t)
1144 64492 : CALL section_add_keyword(subsection, keyword)
1145 64492 : CALL keyword_release(keyword)
1146 :
1147 : ! parameter specification atom by atom
1148 : CALL keyword_create(keyword, __LOCATION__, name="ATOMPARM", &
1149 : description="Specifies parameters for atom types (in atomic units). If "// &
1150 : "not provided default parameters are used (DFT-D2).", &
1151 : usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1152 64492 : repeats=.TRUE., n_var=-1, type_of_var=char_t)
1153 64492 : CALL section_add_keyword(subsection, keyword)
1154 64492 : CALL keyword_release(keyword)
1155 :
1156 64492 : NULLIFY (print_key)
1157 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT_DFTD", &
1158 : description="Controls the printing of some info about DFTD contributions", &
1159 64492 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1160 64492 : CALL section_add_subsection(subsection, print_key)
1161 64492 : CALL section_release(print_key)
1162 :
1163 64492 : NULLIFY (newsection)
1164 64492 : CALL create_eeq_control_section(newsection)
1165 64492 : CALL section_add_subsection(subsection, newsection)
1166 64492 : CALL section_release(newsection)
1167 :
1168 64492 : CALL section_add_subsection(section, subsection)
1169 64492 : CALL section_release(subsection)
1170 :
1171 : ! nonlocal section
1172 64492 : NULLIFY (subsection, keyword)
1173 : CALL section_create(subsection, __LOCATION__, name="NON_LOCAL", &
1174 : description="Information on the non local part of dispersion functionals. "// &
1175 : "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1176 64492 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
1177 :
1178 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
1179 : description="Type of functional (the corresponding kernel data file should be selected). "// &
1180 : "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1181 : usage="TYPE DRSLL", &
1182 : enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1183 : enum_i_vals=(/vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10/), &
1184 : enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1185 : "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1186 : "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1187 : citations=(/Tran2013/), &
1188 128984 : default_i_val=vdw_nl_DRSLL)
1189 64492 : CALL section_add_keyword(subsection, keyword)
1190 64492 : CALL keyword_release(keyword)
1191 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
1192 : description="Extensive output for non local functionals", &
1193 : usage="VERBOSE_OUTPUT", default_l_val=.FALSE., &
1194 64492 : lone_keyword_l_val=.TRUE.)
1195 64492 : CALL section_add_keyword(subsection, keyword)
1196 64492 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL_FILE_NAME", &
1198 : description="Name of the kernel data file, may include a path. "// &
1199 : "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1200 : "rVV10_kernel_table.dat is for rVV10.", &
1201 : usage="KERNEL_FILE_NAME <FILENAME>", &
1202 64492 : default_lc_val="vdW_kernel_table.dat")
1203 64492 : CALL section_add_keyword(subsection, keyword)
1204 64492 : CALL keyword_release(keyword)
1205 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
1206 : description="The cutoff of the FFT grid used in the calculation "// &
1207 : "of the nonlocal vdW functional [Ry].", &
1208 : usage="CUTOFF 300", &
1209 64492 : default_r_val=-1._dp, unit_str="Ry")
1210 64492 : CALL section_add_keyword(subsection, keyword)
1211 64492 : CALL keyword_release(keyword)
1212 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
1213 : description="Parameters b and C of the rVV10 functional", &
1214 : usage="PARAMETERS 6.3 0.0093", &
1215 64492 : type_of_var=real_t, default_r_vals=(/6.3_dp, 0.0093_dp/), n_var=2)
1216 64492 : CALL section_add_keyword(subsection, keyword)
1217 64492 : CALL keyword_release(keyword)
1218 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
1219 : description="Scales the energy contribution of the rVV10 functional", &
1220 : usage="SCALE 1.0", &
1221 64492 : type_of_var=real_t, default_r_val=1.0_dp)
1222 64492 : CALL section_add_keyword(subsection, keyword)
1223 64492 : CALL keyword_release(keyword)
1224 :
1225 64492 : CALL section_add_subsection(section, subsection)
1226 64492 : CALL section_release(subsection)
1227 :
1228 64492 : END SUBROUTINE create_vdw_potential_section
1229 :
1230 : ! **************************************************************************************************
1231 : !> \brief creates the structure of the section needed for gCP potentials
1232 : !> \param section the section that will be created
1233 : !> \author jgh
1234 : ! **************************************************************************************************
1235 64492 : SUBROUTINE create_gcp_potential_section(section)
1236 : TYPE(section_type), POINTER :: section
1237 :
1238 : TYPE(keyword_type), POINTER :: keyword
1239 :
1240 64492 : CPASSERT(.NOT. ASSOCIATED(section))
1241 : CALL section_create(section, __LOCATION__, name="gcp_potential", &
1242 : description="This section combines geometrical counterpoise potentials."// &
1243 : " This is a simple empirical pair potential to correct for BSSE. ", &
1244 : citations=(/Kruse2012/), &
1245 128984 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1246 :
1247 64492 : NULLIFY (keyword)
1248 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_FILE_NAME", &
1249 : description="Name of the parameter file, may include a path", &
1250 : usage="PARAMETER_FILE_NAME <FILENAME>", &
1251 64492 : default_lc_val="---")
1252 64492 : CALL section_add_keyword(section, keyword)
1253 64492 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_PARAMETERS", &
1256 : description="Global parameters of the gCP method."// &
1257 : " Parameters are sigma, alpha, beta, eta from the original paper.", &
1258 : usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1259 64492 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
1260 64492 : CALL section_add_keyword(section, keyword)
1261 64492 : CALL keyword_release(keyword)
1262 :
1263 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_ENERGY", &
1264 : description="Specify the delta energy [Hartree] term for an atom kind", &
1265 : usage="DELTA_ENERGY type value", &
1266 193476 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"XX ", "0.0"/))
1267 64492 : CALL section_add_keyword(section, keyword)
1268 64492 : CALL keyword_release(keyword)
1269 :
1270 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE", &
1271 : description="Verbose output for gCP calculation", &
1272 : usage="VERBOSE logical_value", &
1273 64492 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1274 64492 : CALL section_add_keyword(section, keyword)
1275 64492 : CALL keyword_release(keyword)
1276 :
1277 64492 : END SUBROUTINE create_gcp_potential_section
1278 :
1279 : ! **************************************************************************************************
1280 : !> \brief creates the input section for the xc part
1281 : !> \param section the section to create
1282 : !> \author fawzi
1283 : ! **************************************************************************************************
1284 64492 : SUBROUTINE create_xc_section(section)
1285 : TYPE(section_type), POINTER :: section
1286 :
1287 : TYPE(keyword_type), POINTER :: keyword
1288 : TYPE(section_type), POINTER :: subsection
1289 :
1290 64492 : CPASSERT(.NOT. ASSOCIATED(section))
1291 : CALL section_create(section, __LOCATION__, name="xc", &
1292 : description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1293 64492 : n_keywords=5, n_subsections=2, repeats=.FALSE.)
1294 :
1295 64492 : NULLIFY (subsection, keyword)
1296 :
1297 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
1298 : description="The cutoff on the density used by the xc calculation", &
1299 64492 : usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1300 64492 : CALL section_add_keyword(section, keyword)
1301 64492 : CALL keyword_release(keyword)
1302 :
1303 : CALL keyword_create(keyword, __LOCATION__, name="gradient_cutoff", &
1304 : description="The cutoff on the gradient of the density used by the "// &
1305 : "xc calculation", &
1306 64492 : usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1307 64492 : CALL section_add_keyword(section, keyword)
1308 64492 : CALL keyword_release(keyword)
1309 :
1310 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1311 : description="Parameter for the smoothing procedure in xc calculation", &
1312 64492 : usage="gradient_cutoff {real}", default_r_val=0.0_dp)
1313 64492 : CALL section_add_keyword(section, keyword)
1314 64492 : CALL keyword_release(keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, name="tau_cutoff", &
1317 : description="The cutoff on tau used by the xc calculation", &
1318 64492 : usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1319 64492 : CALL section_add_keyword(section, keyword)
1320 64492 : CALL keyword_release(keyword)
1321 :
1322 : CALL keyword_create( &
1323 : keyword, __LOCATION__, name="FUNCTIONAL_ROUTINE", &
1324 : description="Select the code for xc calculation", &
1325 : usage="FUNCTIONAL_ROUTINE (DEFAULT|TEST_LSD|DEBUG)", &
1326 : default_i_val=xc_default_f_routine, &
1327 : enum_c_vals=s2a("DEFAULT", "TEST_LSD", "DEBUG"), &
1328 : enum_i_vals=(/xc_default_f_routine, xc_test_lsd_f_routine, xc_debug_new_routine/), &
1329 : enum_desc=s2a("Carry out exchange-correlation functional calculation", &
1330 : "Use test local-spin-density approximation code for exchange-correlation functional calculation", &
1331 64492 : "Use debug new code for exchange-correlation functional calculation"))
1332 64492 : CALL section_add_keyword(section, keyword)
1333 64492 : CALL keyword_release(keyword)
1334 :
1335 : CALL section_create(subsection, __LOCATION__, name="xc_grid", & !FM to do
1336 : description="The xc parameters used when calculating the xc on the grid", &
1337 64492 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1338 : CALL keyword_create(keyword, __LOCATION__, name="xc_smooth_rho", &
1339 : description="The density smoothing used for the xc calculation", &
1340 : usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1341 : enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1342 : enum_i_vals=(/xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1343 : xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1344 64492 : xc_rho_spline3_smooth/))
1345 64492 : CALL section_add_keyword(subsection, keyword)
1346 64492 : CALL keyword_release(keyword)
1347 :
1348 : CALL keyword_create(keyword, __LOCATION__, name="xc_deriv", &
1349 : description="The method used to compute the derivatives", &
1350 : usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1351 : enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1352 : "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1353 : enum_i_vals=(/xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1354 : xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1355 : xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1356 64492 : xc_deriv_collocate/))
1357 64492 : CALL section_add_keyword(subsection, keyword)
1358 64492 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, name="use_finer_grid", &
1361 : description="Uses a finer grid only to calculate the xc", &
1362 : usage="use_finer_grid", default_l_val=.FALSE., &
1363 64492 : lone_keyword_l_val=.TRUE.)
1364 64492 : CALL section_add_keyword(subsection, keyword)
1365 64492 : CALL keyword_release(keyword)
1366 :
1367 : CALL keyword_create(keyword, __LOCATION__, name="2ND_DERIV_ANALYTICAL", &
1368 : description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1369 : usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.TRUE., &
1370 64492 : lone_keyword_l_val=.TRUE.)
1371 64492 : CALL section_add_keyword(section, keyword)
1372 64492 : CALL keyword_release(keyword)
1373 :
1374 : CALL keyword_create(keyword, __LOCATION__, name="3RD_DERIV_ANALYTICAL", &
1375 : description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1376 : usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.TRUE., &
1377 64492 : lone_keyword_l_val=.TRUE.)
1378 64492 : CALL section_add_keyword(section, keyword)
1379 64492 : CALL keyword_release(keyword)
1380 :
1381 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
1382 : description="Step size in terms of the first order potential for the numerical "// &
1383 : "evaluation of XC derivatives", &
1384 64492 : usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1385 64492 : CALL section_add_keyword(section, keyword)
1386 64492 : CALL keyword_release(keyword)
1387 :
1388 : CALL keyword_create(keyword, __LOCATION__, name="NSTEPS", &
1389 : description="Number of steps to consider in each direction for the numerical "// &
1390 : "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1391 64492 : usage="NSTEPS 4", default_i_val=3)
1392 64492 : CALL section_add_keyword(section, keyword)
1393 64492 : CALL keyword_release(keyword)
1394 :
1395 64492 : CALL section_add_subsection(section, subsection)
1396 64492 : CALL section_release(subsection)
1397 :
1398 64492 : CALL create_xc_fun_section(subsection)
1399 64492 : CALL section_add_subsection(section, subsection)
1400 64492 : CALL section_release(subsection)
1401 :
1402 64492 : CALL create_hfx_section(subsection)
1403 64492 : CALL section_add_subsection(section, subsection)
1404 64492 : CALL section_release(subsection)
1405 :
1406 64492 : CALL create_mp2_section(subsection)
1407 64492 : CALL section_add_subsection(section, subsection)
1408 64492 : CALL section_release(subsection)
1409 :
1410 64492 : CALL create_adiabatic_section(subsection)
1411 64492 : CALL section_add_subsection(section, subsection)
1412 64492 : CALL section_release(subsection)
1413 :
1414 64492 : CALL create_xc_potential_section(subsection)
1415 64492 : CALL section_add_subsection(section, subsection)
1416 64492 : CALL section_release(subsection)
1417 :
1418 64492 : CALL create_xc_kernel_section(subsection)
1419 64492 : CALL section_add_subsection(section, subsection)
1420 64492 : CALL section_release(subsection)
1421 :
1422 64492 : CALL create_hfx_kernel_section(subsection)
1423 64492 : CALL section_add_subsection(section, subsection)
1424 64492 : CALL section_release(subsection)
1425 :
1426 64492 : CALL create_vdw_potential_section(subsection)
1427 64492 : CALL section_add_subsection(section, subsection)
1428 64492 : CALL section_release(subsection)
1429 :
1430 64492 : CALL create_gcp_potential_section(subsection)
1431 64492 : CALL section_add_subsection(section, subsection)
1432 64492 : CALL section_release(subsection)
1433 :
1434 64492 : END SUBROUTINE create_xc_section
1435 :
1436 : ! **************************************************************************************************
1437 : !> \brief creates the section for adiabatic hybrid functionals
1438 : !> \param section ...
1439 : !> \author Manuel Guidon
1440 : ! **************************************************************************************************
1441 64492 : SUBROUTINE create_adiabatic_section(section)
1442 : TYPE(section_type), POINTER :: section
1443 :
1444 : TYPE(keyword_type), POINTER :: keyword
1445 :
1446 64492 : CPASSERT(.NOT. ASSOCIATED(section))
1447 : CALL section_create(section, __LOCATION__, name="ADIABATIC_RESCALING", &
1448 : description="Parameters for self interaction corrected hybrid functionals", &
1449 64492 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1450 64492 : NULLIFY (keyword)
1451 : CALL keyword_create( &
1452 : keyword, __LOCATION__, &
1453 : name="FUNCTIONAL_TYPE", &
1454 : description="Which Hybrid functional should be used. "// &
1455 : "(Has to be consistent with the definitions in XC and HF).", &
1456 : usage="FUNCTIONAL_TYPE MCY3", &
1457 : enum_c_vals=s2a("MCY3"), &
1458 : enum_i_vals=(/do_adiabatic_hybrid_mcy3/), &
1459 : enum_desc=s2a("Use MCY3 hybrid functional"), &
1460 64492 : default_i_val=do_adiabatic_hybrid_mcy3)
1461 64492 : CALL section_add_keyword(section, keyword)
1462 64492 : CALL keyword_release(keyword)
1463 :
1464 64492 : NULLIFY (keyword)
1465 : CALL keyword_create( &
1466 : keyword, __LOCATION__, &
1467 : name="LAMBDA", &
1468 : description="The point to be used along the adiabatic curve (0 < λ < 1)", &
1469 : usage="LAMBDA 0.71", &
1470 64492 : default_r_val=0.71_dp)
1471 64492 : CALL section_add_keyword(section, keyword)
1472 64492 : CALL keyword_release(keyword)
1473 :
1474 64492 : NULLIFY (keyword)
1475 : CALL keyword_create( &
1476 : keyword, __LOCATION__, &
1477 : name="OMEGA", &
1478 : description="Long-range parameter", &
1479 : usage="OMEGA 0.2", &
1480 64492 : default_r_val=0.2_dp)
1481 64492 : CALL section_add_keyword(section, keyword)
1482 64492 : CALL keyword_release(keyword)
1483 :
1484 64492 : NULLIFY (keyword)
1485 : CALL keyword_create( &
1486 : keyword, __LOCATION__, &
1487 : name="FUNCTIONAL_MODEL", &
1488 : description="Which model for the coupling constant integration should be used. ", &
1489 : usage="FUNCTIONAL_MODEL PADE", &
1490 : enum_c_vals=s2a("PADE"), &
1491 : enum_i_vals=(/do_adiabatic_model_pade/), &
1492 : enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
1493 64492 : default_i_val=do_adiabatic_model_pade)
1494 64492 : CALL section_add_keyword(section, keyword)
1495 64492 : CALL keyword_release(keyword)
1496 64492 : END SUBROUTINE create_adiabatic_section
1497 :
1498 : END MODULE input_cp2k_xc
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