Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the xc section of the input
10 : !> \par History
11 : !> 10.2009 moved out of input_cp2k_dft [jgh]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_xc
15 : USE bibliography, ONLY: &
16 : Becke1988, Becke1997, BeckeRoussel1989, Caldeweyher2020, Chai2008, Goedecker1996, &
17 : Grimme2006, Grimme2010, Grimme2011, Heyd2004, Kruse2012, Lee1988, Ortiz1994, Perdew1981, &
18 : Perdew1996, Perdew2008, Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, &
19 : Zhang1998
20 : USE cp_output_handling, ONLY: add_last_numeric,&
21 : cp_print_key_section_create,&
22 : high_print_level
23 : USE eeq_input, ONLY: create_eeq_control_section
24 : USE input_constants, ONLY: &
25 : do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, do_libxc_cpu, do_libxc_gpu, &
26 : fxc_funct_gga, fxc_funct_lda, fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, &
27 : vdw_nl_lmkll, vdw_nl_rvv10, vdw_pairpot_dftd2, vdw_pairpot_dftd2chg, vdw_pairpot_dftd3, &
28 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, &
29 : xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, &
30 : xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, xc_pot_energy_none, &
31 : xc_pot_energy_sum_eigenvalues, xc_pot_energy_xc_functional, xc_vdw_fun_none, &
32 : xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
33 : USE input_cp2k_hfx, ONLY: create_hfx_section
34 : USE input_cp2k_mp2, ONLY: create_mp2_section
35 : USE input_keyword_types, ONLY: keyword_create,&
36 : keyword_release,&
37 : keyword_type
38 : USE input_section_types, ONLY: section_add_keyword,&
39 : section_add_subsection,&
40 : section_create,&
41 : section_release,&
42 : section_type
43 : USE input_val_types, ONLY: char_t,&
44 : integer_t,&
45 : real_t
46 : USE kinds, ONLY: dp
47 : USE string_utilities, ONLY: s2a
48 : USE xc_input_constants, ONLY: &
49 : c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
50 : ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, skala_gapw_atom_composite_grid, &
51 : skala_gapw_common_grid, skala_gapw_cp2k_default, skala_gapw_direct_valence, &
52 : skala_gapw_paw_one_center, skala_gapw_paw_one_center_split, xalpha, xc_b97_3c, &
53 : xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_deriv_collocate, xc_deriv_nn10_smooth, &
54 : xc_deriv_nn50_smooth, xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, &
55 : xc_deriv_spline3, xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, &
56 : xc_rho_nn10, xc_rho_nn50, xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
57 : xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
58 : USE xc_libxc, ONLY: libxc_add_sections
59 : #include "./base/base_uses.f90"
60 :
61 : IMPLICIT NONE
62 : PRIVATE
63 :
64 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
65 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
66 :
67 : PUBLIC :: create_xc_section, create_xc_fun_section
68 :
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief creates the structure of the section needed to select the xc functional
73 : !> \param section the section that will be created
74 : !> \author fawzi
75 : ! **************************************************************************************************
76 14663 : SUBROUTINE create_xc_fun_section(section)
77 : TYPE(section_type), POINTER :: section
78 :
79 : TYPE(keyword_type), POINTER :: keyword
80 : TYPE(section_type), POINTER :: subsection
81 :
82 14663 : CPASSERT(.NOT. ASSOCIATED(section))
83 : CALL section_create(section, __LOCATION__, name="xc_functional", &
84 : description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// &
85 : "parameters and potential types have to be specified in the HF section except from a few "// &
86 : "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// &
87 : "automatically not even for LibXC functionals.", &
88 : n_keywords=0, n_subsections=4, repeats=.FALSE., &
89 : citations=[Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, &
90 : Heyd2004, Vosko1980, Goedecker1996, Perdew1981, &
91 175956 : Tao2003, Wellendorff2012])
92 :
93 14663 : NULLIFY (subsection, keyword)
94 : CALL keyword_create( &
95 : keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
96 : description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// &
97 : "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// &
98 : "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// &
99 : "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", &
100 : usage="&xc_functional BLYP", &
101 : enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
102 : "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
103 : enum_i_vals=[xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
104 : xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none], &
105 : enum_desc=s2a("B3LYP", &
106 : "PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
107 : "BLYP", "BP", "PADE", "Alias for PADE", &
108 : "PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
109 : "TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
110 : "BEEFVDW", "NO_SHORTCUT", "NONE"), &
111 : default_i_val=xc_funct_no_shortcut, &
112 14663 : lone_keyword_i_val=xc_funct_no_shortcut)
113 14663 : CALL section_add_keyword(section, keyword)
114 14663 : CALL keyword_release(keyword)
115 :
116 : CALL section_create(subsection, __LOCATION__, name="BECKE88", &
117 : description="Uses the Becke 88 exchange functional", &
118 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
119 29326 : citations=[Becke1988])
120 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
121 : description="activates the functional", &
122 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
123 14663 : CALL section_add_keyword(subsection, keyword)
124 14663 : CALL keyword_release(keyword)
125 : CALL keyword_create( &
126 : keyword, __LOCATION__, name="scale_x", &
127 : description="scales the exchange part of the functional", &
128 14663 : default_r_val=1._dp)
129 14663 : CALL section_add_keyword(subsection, keyword)
130 14663 : CALL keyword_release(keyword)
131 :
132 14663 : CALL section_add_subsection(section, subsection)
133 14663 : CALL section_release(subsection)
134 :
135 : CALL section_create(subsection, __LOCATION__, name="LYP_ADIABATIC", &
136 : description="Uses the LYP correlation functional in an adiabatic fashion", &
137 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
138 29326 : citations=[Lee1988])
139 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
140 : description="activates the functional", &
141 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
142 14663 : CALL section_add_keyword(subsection, keyword)
143 14663 : CALL keyword_release(keyword)
144 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
145 : description="Defines the parameter of the adiabatic curve.", &
146 14663 : default_r_val=1._dp)
147 14663 : CALL section_add_keyword(subsection, keyword)
148 14663 : CALL keyword_release(keyword)
149 :
150 14663 : CALL section_add_subsection(section, subsection)
151 14663 : CALL section_release(subsection)
152 :
153 : CALL section_create(subsection, __LOCATION__, name="BECKE88_LR_ADIABATIC", &
154 : description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
155 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
156 29326 : citations=[Becke1988])
157 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
158 : description="activates the functional", &
159 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
160 14663 : CALL section_add_keyword(subsection, keyword)
161 14663 : CALL keyword_release(keyword)
162 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
163 : description="scales the exchange part of the functional", &
164 14663 : default_r_val=1._dp)
165 14663 : CALL section_add_keyword(subsection, keyword)
166 14663 : CALL keyword_release(keyword)
167 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
168 : description="Potential parameter in erf(omega*r)/r", &
169 14663 : default_r_val=1._dp)
170 14663 : CALL section_add_keyword(subsection, keyword)
171 14663 : CALL keyword_release(keyword)
172 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
173 : description="Defines the parameter of the adiabatic curve", &
174 14663 : default_r_val=1._dp)
175 14663 : CALL section_add_keyword(subsection, keyword)
176 14663 : CALL keyword_release(keyword)
177 :
178 14663 : CALL section_add_subsection(section, subsection)
179 14663 : CALL section_release(subsection)
180 :
181 : CALL section_create(subsection, __LOCATION__, name="BECKE88_LR", &
182 : description="Uses the Becke 88 longrange exchange functional", &
183 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
184 29326 : citations=[Becke1988])
185 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
186 : description="activates the functional", &
187 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
188 14663 : CALL section_add_keyword(subsection, keyword)
189 14663 : CALL keyword_release(keyword)
190 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
191 : description="scales the exchange part of the functional", &
192 14663 : default_r_val=1._dp)
193 14663 : CALL section_add_keyword(subsection, keyword)
194 14663 : CALL keyword_release(keyword)
195 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
196 : description="Potential parameter in erf(omega*r)/r", &
197 14663 : default_r_val=1._dp)
198 14663 : CALL section_add_keyword(subsection, keyword)
199 14663 : CALL keyword_release(keyword)
200 :
201 14663 : CALL section_add_subsection(section, subsection)
202 14663 : CALL section_release(subsection)
203 :
204 : CALL section_create(subsection, __LOCATION__, name="LYP", &
205 : description="Uses the LYP functional", &
206 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
207 29326 : citations=[Lee1988])
208 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
209 : description="activates the functional", &
210 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
211 14663 : CALL section_add_keyword(subsection, keyword)
212 14663 : CALL keyword_release(keyword)
213 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
214 : description="scales the correlation part of the functional", &
215 14663 : default_r_val=1._dp)
216 14663 : CALL section_add_keyword(subsection, keyword)
217 14663 : CALL keyword_release(keyword)
218 14663 : CALL section_add_subsection(section, subsection)
219 14663 : CALL section_release(subsection)
220 :
221 : CALL section_create(subsection, __LOCATION__, name="PADE", &
222 : description="Uses the PADE functional", &
223 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
224 29326 : citations=[Goedecker1996])
225 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
226 : description="activates the functional", &
227 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
228 14663 : CALL section_add_keyword(subsection, keyword)
229 14663 : CALL keyword_release(keyword)
230 14663 : CALL section_add_subsection(section, subsection)
231 14663 : CALL section_release(subsection)
232 :
233 : CALL section_create(subsection, __LOCATION__, name="HCTH", &
234 : description="Uses the HCTH class of functionals", &
235 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
236 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_SET", &
237 : description="Which version of the parameters should be used", &
238 : usage="PARAMETER_SET 407", &
239 : enum_c_vals=["93 ", "120", "147", "407", "HLE"], &
240 : enum_i_vals=[93, 120, 147, 407, 408], &
241 87978 : default_i_val=120)
242 14663 : CALL section_add_keyword(subsection, keyword)
243 14663 : CALL keyword_release(keyword)
244 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
245 : description="activates the functional", &
246 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
247 14663 : CALL section_add_keyword(subsection, keyword)
248 14663 : CALL keyword_release(keyword)
249 14663 : CALL section_add_subsection(section, subsection)
250 14663 : CALL section_release(subsection)
251 :
252 : CALL section_create(subsection, __LOCATION__, name="OPTX", &
253 : description="Uses the OPTX functional", &
254 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
255 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
256 : description="activates the functional", &
257 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
258 14663 : CALL section_add_keyword(subsection, keyword)
259 14663 : CALL keyword_release(keyword)
260 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
261 : description="scales the exchange part of the functional", &
262 14663 : default_r_val=1._dp)
263 14663 : CALL section_add_keyword(subsection, keyword)
264 14663 : CALL keyword_release(keyword)
265 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
266 : description="OPTX a1 coefficient", &
267 14663 : default_r_val=1.05151_dp)
268 14663 : CALL section_add_keyword(subsection, keyword)
269 14663 : CALL keyword_release(keyword)
270 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
271 : description="OPTX a2 coefficient", &
272 14663 : default_r_val=1.43169_dp)
273 14663 : CALL section_add_keyword(subsection, keyword)
274 14663 : CALL keyword_release(keyword)
275 : CALL keyword_create(keyword, __LOCATION__, name="gamma", &
276 : description="OPTX gamma coefficient", &
277 14663 : default_r_val=0.006_dp)
278 14663 : CALL section_add_keyword(subsection, keyword)
279 14663 : CALL keyword_release(keyword)
280 14663 : CALL section_add_subsection(section, subsection)
281 14663 : CALL section_release(subsection)
282 :
283 14663 : CALL libxc_add_sections(section)
284 :
285 : CALL section_create(subsection, __LOCATION__, name="CS1", &
286 : description="Uses the CS1 functional", &
287 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
288 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
289 : description="activates the functional", &
290 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
291 14663 : CALL section_add_keyword(subsection, keyword)
292 14663 : CALL keyword_release(keyword)
293 14663 : CALL section_add_subsection(section, subsection)
294 14663 : CALL section_release(subsection)
295 :
296 : CALL section_create(subsection, __LOCATION__, name="XGGA", &
297 : description="Uses one of the XGGA functionals (optimized versions of "// &
298 : "some of these functionals might be available outside this section).", &
299 14663 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
300 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
301 : description="activates the functional", &
302 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
303 14663 : CALL section_add_keyword(subsection, keyword)
304 14663 : CALL keyword_release(keyword)
305 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
306 : description="Which one of the XGGA functionals should be used", &
307 : usage="FUNCTIONAL PW86X", &
308 : enum_c_vals=[ &
309 : "BECKE88X", &
310 : "PW86X ", &
311 : "PW91X ", &
312 : "PBEX ", &
313 : "REV_PBEX", &
314 : "OPTX ", &
315 : "EV93 "], &
316 : enum_i_vals=[xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93], &
317 117304 : default_i_val=xgga_b88x)
318 14663 : CALL section_add_keyword(subsection, keyword)
319 14663 : CALL keyword_release(keyword)
320 14663 : CALL section_add_subsection(section, subsection)
321 14663 : CALL section_release(subsection)
322 :
323 : CALL section_create(subsection, __LOCATION__, name="KE_GGA", &
324 : description="Uses one of the KE_GGA functionals (optimized versions of "// &
325 : "some of these functionals might be available outside this section). "// &
326 : "These functionals are needed for the computation of the kinetic "// &
327 : "energy in the Kim-Gordon method.", &
328 14663 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
329 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
330 : description="activates the functional", &
331 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
332 14663 : CALL section_add_keyword(subsection, keyword)
333 14663 : CALL keyword_release(keyword)
334 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
335 : description="Which one of the KE_GGA functionals should be used", &
336 : usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
337 : enum_c_vals=["OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "], &
338 : enum_i_vals=[ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe], &
339 : enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
340 : "Uses second Ou-Yang and Levy functional, currently not producing correct results", &
341 : "Uses Lee, Lee, and Parr functional", &
342 : "Uses Perdew and Wang's 1986 functional", &
343 : "Uses Perdew and Wang's 1991 functional", &
344 : "Uses Lembarki and Chermette functional", &
345 : "Uses Thakkar functional", &
346 : "Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
347 131967 : default_i_val=ke_llp)
348 14663 : CALL section_add_keyword(subsection, keyword)
349 14663 : CALL keyword_release(keyword)
350 14663 : CALL section_add_subsection(section, subsection)
351 14663 : CALL section_release(subsection)
352 :
353 : CALL section_create(subsection, __LOCATION__, name="P86C", &
354 : description="Uses the P86C functional", &
355 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
356 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
357 : description="activates the functional", &
358 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
359 14663 : CALL section_add_keyword(subsection, keyword)
360 14663 : CALL keyword_release(keyword)
361 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
362 : description="scales the correlation part of the functional", &
363 14663 : default_r_val=1._dp)
364 14663 : CALL section_add_keyword(subsection, keyword)
365 14663 : CALL keyword_release(keyword)
366 14663 : CALL section_add_subsection(section, subsection)
367 14663 : CALL section_release(subsection)
368 :
369 : CALL section_create(subsection, __LOCATION__, name="PW92", &
370 : description="Uses the PerdewWang correlation functional.", &
371 14663 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
372 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
373 : description="activates the functional", &
374 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
375 14663 : CALL section_add_keyword(subsection, keyword)
376 14663 : CALL keyword_release(keyword)
377 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
378 : description="Scaling of the energy functional", &
379 14663 : default_r_val=1.0_dp)
380 14663 : CALL section_add_keyword(subsection, keyword)
381 14663 : CALL keyword_release(keyword)
382 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
383 : description="Which one of parametrizations should be used", &
384 : usage="PARAMETRIZATION DMC", &
385 : enum_c_vals=[ &
386 : "ORIGINAL", &
387 : "DMC ", &
388 : "VMC "], &
389 : enum_i_vals=[c_pw92, c_pw92dmc, c_pw92vmc], &
390 58652 : default_i_val=c_pw92)
391 14663 : CALL section_add_keyword(subsection, keyword)
392 14663 : CALL keyword_release(keyword)
393 14663 : CALL section_add_subsection(section, subsection)
394 14663 : CALL section_release(subsection)
395 :
396 : CALL section_create(subsection, __LOCATION__, name="PZ81", &
397 : description="Uses the PZ functional.", &
398 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
399 43989 : citations=[Perdew1981, Ortiz1994])
400 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
401 : description="activates the functional", &
402 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
403 14663 : CALL section_add_keyword(subsection, keyword)
404 14663 : CALL keyword_release(keyword)
405 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
406 : description="Which one of parametrizations should be used", &
407 : usage="PARAMETRIZATION DMC", &
408 : enum_c_vals=[ &
409 : "ORIGINAL", &
410 : "DMC ", &
411 : "VMC "], &
412 : enum_i_vals=[c_pz, c_pzdmc, c_pzvmc], &
413 58652 : default_i_val=pz_orig)
414 14663 : CALL section_add_keyword(subsection, keyword)
415 14663 : CALL keyword_release(keyword)
416 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
417 : description="scales the correlation part of the functional", &
418 14663 : default_r_val=1._dp)
419 14663 : CALL section_add_keyword(subsection, keyword)
420 14663 : CALL keyword_release(keyword)
421 14663 : CALL section_add_subsection(section, subsection)
422 14663 : CALL section_release(subsection)
423 :
424 : CALL section_create(subsection, __LOCATION__, name="TFW", &
425 : description="Uses the TFW functional", &
426 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
427 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
428 : description="activates the functional", &
429 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
430 14663 : CALL section_add_keyword(subsection, keyword)
431 14663 : CALL keyword_release(keyword)
432 14663 : CALL section_add_subsection(section, subsection)
433 14663 : CALL section_release(subsection)
434 :
435 : CALL section_create(subsection, __LOCATION__, name="TF", &
436 : description="Uses the TF functional", &
437 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
438 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
439 : description="activates the functional", &
440 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
441 14663 : CALL section_add_keyword(subsection, keyword)
442 14663 : CALL keyword_release(keyword)
443 14663 : CALL section_add_subsection(section, subsection)
444 14663 : CALL section_release(subsection)
445 :
446 : CALL section_create(subsection, __LOCATION__, name="VWN", &
447 : description="Uses the VWN functional", &
448 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
449 29326 : citations=[Vosko1980])
450 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
451 : description="activates the functional", &
452 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
453 14663 : CALL section_add_keyword(subsection, keyword)
454 14663 : CALL keyword_release(keyword)
455 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
456 : description="scales the correlation part of the functional", &
457 14663 : default_r_val=1._dp)
458 14663 : CALL section_add_keyword(subsection, keyword)
459 14663 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_TYPE", &
462 : description="Which version of the VWN functional should be used", &
463 : usage="FUNCTIONAL_TYPE VWN5", &
464 : enum_c_vals=s2a("VWN5", "VWN3"), &
465 : enum_i_vals=[do_vwn5, do_vwn3], &
466 : enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
467 : "This version is the default in Gaussian, but not recommended. "// &
468 : "Notice that it is also employed in Gaussian's default version of B3LYP"), &
469 14663 : default_i_val=do_vwn5)
470 :
471 14663 : CALL section_add_keyword(subsection, keyword)
472 14663 : CALL keyword_release(keyword)
473 14663 : CALL section_add_subsection(section, subsection)
474 14663 : CALL section_release(subsection)
475 :
476 : CALL section_create(subsection, __LOCATION__, name="XALPHA", &
477 : description="Uses the XALPHA (SLATER) functional.", &
478 14663 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
479 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
480 : description="activates the functional", &
481 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
482 14663 : CALL section_add_keyword(subsection, keyword)
483 14663 : CALL keyword_release(keyword)
484 : CALL keyword_create(keyword, __LOCATION__, name="XA", &
485 : description="Value of the xa parameter (this does not change the exponent, "// &
486 : "just the mixing)", &
487 14663 : usage="XA 0.7", default_r_val=2._dp/3._dp)
488 14663 : CALL section_add_keyword(subsection, keyword)
489 14663 : CALL keyword_release(keyword)
490 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
491 : description="scales the exchange part of the functional", &
492 14663 : default_r_val=1._dp)
493 14663 : CALL section_add_keyword(subsection, keyword)
494 14663 : CALL keyword_release(keyword)
495 14663 : CALL section_add_subsection(section, subsection)
496 14663 : CALL section_release(subsection)
497 :
498 : CALL section_create(subsection, __LOCATION__, name="TPSS", &
499 : description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
500 : "In such cases, use the LIBXC version instead.", &
501 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
502 29326 : citations=[Tao2003])
503 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
504 : description="Activates the functional", &
505 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
506 14663 : CALL section_add_keyword(subsection, keyword)
507 14663 : CALL keyword_release(keyword)
508 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
509 : description="scales the exchange part of the functional", &
510 14663 : default_r_val=1._dp)
511 14663 : CALL section_add_keyword(subsection, keyword)
512 14663 : CALL keyword_release(keyword)
513 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
514 : description="scales the correlation part of the functional", &
515 14663 : default_r_val=1._dp)
516 14663 : CALL section_add_keyword(subsection, keyword)
517 14663 : CALL keyword_release(keyword)
518 14663 : CALL section_add_subsection(section, subsection)
519 14663 : CALL section_release(subsection)
520 :
521 : CALL section_create(subsection, __LOCATION__, name="PBE", &
522 : description="Uses the PBE functional", &
523 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
524 58652 : citations=[Perdew1996, Zhang1998, Perdew2008])
525 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
526 : description="activates the functional", &
527 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
528 14663 : CALL section_add_keyword(subsection, keyword)
529 14663 : CALL keyword_release(keyword)
530 : CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
531 : description="switches between the different "// &
532 : "parametrizations of the functional. "// &
533 : "Note: Beta parameters used have only 5 significant digits, "// &
534 : "as published. For higher precision and program comparison "// &
535 : "use the LIBXC library.", &
536 : enum_i_vals=[xc_pbe_orig, xc_pbe_rev, xc_pbe_sol], &
537 : enum_c_vals=["ORIG ", "revPBE", "PBEsol"], &
538 : enum_desc=["original PBE ", &
539 : "revised PBE (revPBE) ", &
540 : "PBE for solids and surfaces (PBEsol)"], &
541 102641 : default_i_val=xc_pbe_orig)
542 14663 : CALL section_add_keyword(subsection, keyword)
543 14663 : CALL keyword_release(keyword)
544 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
545 : description="scales the exchange part of the functional", &
546 14663 : default_r_val=1._dp)
547 14663 : CALL section_add_keyword(subsection, keyword)
548 14663 : CALL keyword_release(keyword)
549 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
550 : description="scales the correlation part of the functional", &
551 14663 : default_r_val=1._dp)
552 14663 : CALL section_add_keyword(subsection, keyword)
553 14663 : CALL keyword_release(keyword)
554 14663 : CALL section_add_subsection(section, subsection)
555 14663 : CALL section_release(subsection)
556 :
557 14663 : CALL create_gauxc_section(subsection)
558 14663 : CALL section_add_subsection(section, subsection)
559 14663 : CALL section_release(subsection)
560 :
561 : CALL section_create(subsection, __LOCATION__, name="XWPBE", &
562 : description="Uses the short range PBE functional", &
563 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
564 29326 : citations=[Heyd2004])
565 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
566 : description="activates the functional", &
567 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
568 14663 : CALL section_add_keyword(subsection, keyword)
569 14663 : CALL keyword_release(keyword)
570 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
571 : description="scales the exchange part of the functional", &
572 14663 : default_r_val=1._dp)
573 14663 : CALL section_add_keyword(subsection, keyword)
574 14663 : CALL keyword_release(keyword)
575 : CALL keyword_create(keyword, __LOCATION__, name="scale_x0", &
576 : description="scales the exchange part of the original hole PBE-functional", &
577 14663 : default_r_val=0.0_dp)
578 14663 : CALL section_add_keyword(subsection, keyword)
579 14663 : CALL keyword_release(keyword)
580 : CALL keyword_create(keyword, __LOCATION__, name="omega", &
581 : description="screening parameter", &
582 14663 : default_r_val=1._dp)
583 14663 : CALL section_add_keyword(subsection, keyword)
584 14663 : CALL keyword_release(keyword)
585 14663 : CALL section_add_subsection(section, subsection)
586 14663 : CALL section_release(subsection)
587 :
588 : CALL section_create(subsection, __LOCATION__, name="BECKE97", &
589 : description="Uses the Becke 97 exchange correlation functional", &
590 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
591 43989 : citations=[Becke1997, Grimme2006])
592 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
593 : description="activates the functional", &
594 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
595 14663 : CALL section_add_keyword(subsection, keyword)
596 14663 : CALL keyword_release(keyword)
597 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
598 : description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
599 14663 : default_r_val=-1._dp)
600 14663 : CALL section_add_keyword(subsection, keyword)
601 14663 : CALL keyword_release(keyword)
602 : CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
603 : description="scales the correlation part of the functional", &
604 14663 : default_r_val=1._dp)
605 14663 : CALL section_add_keyword(subsection, keyword)
606 14663 : CALL keyword_release(keyword)
607 : CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
608 : description="switches between the B97 and Grimme parametrization ", &
609 : enum_i_vals=[xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c], &
610 : enum_c_vals=["ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "], &
611 87978 : default_i_val=xc_b97_orig)
612 14663 : CALL section_add_keyword(subsection, keyword)
613 14663 : CALL keyword_release(keyword)
614 :
615 14663 : CALL section_add_subsection(section, subsection)
616 14663 : CALL section_release(subsection)
617 :
618 : CALL section_create(subsection, __LOCATION__, name="BECKE_ROUSSEL", &
619 : description="Becke Roussel exchange hole model. Can be used "// &
620 : "as long range correction with a truncated coulomb potential", &
621 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
622 43989 : citations=[BeckeRoussel1989, Proynov2007])
623 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
624 : description="activates the functional", &
625 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
626 14663 : CALL section_add_keyword(subsection, keyword)
627 14663 : CALL keyword_release(keyword)
628 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
629 : description="scales the exchange part of the functional", &
630 14663 : default_r_val=1._dp)
631 14663 : CALL section_add_keyword(subsection, keyword)
632 14663 : CALL keyword_release(keyword)
633 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
634 : description="Defines the cutoff radius for the truncation. "// &
635 : "If put to zero, the standard full range potential will be used", &
636 14663 : usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
637 14663 : CALL section_add_keyword(subsection, keyword)
638 14663 : CALL keyword_release(keyword)
639 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
640 : description="Parameter in the exchange hole. "// &
641 : "Usually this is put to 1.0 or 0.8", &
642 14663 : usage="GAMMA 0.8", default_r_val=1.0_dp)
643 14663 : CALL section_add_keyword(subsection, keyword)
644 14663 : CALL keyword_release(keyword)
645 14663 : CALL section_add_subsection(section, subsection)
646 14663 : CALL section_release(subsection)
647 :
648 : CALL section_create(subsection, __LOCATION__, name="LDA_HOLE_T_C_LR", &
649 : description="LDA exchange hole model in truncated coulomb potential", &
650 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
651 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
652 : description="activates the functional", &
653 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
654 14663 : CALL section_add_keyword(subsection, keyword)
655 14663 : CALL keyword_release(keyword)
656 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
657 : description="scales the exchange part of the functional", &
658 14663 : default_r_val=1._dp)
659 14663 : CALL section_add_keyword(subsection, keyword)
660 14663 : CALL keyword_release(keyword)
661 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
662 : description="Defines cutoff for lower integration boundary", &
663 14663 : default_r_val=0.0_dp, unit_str="angstrom")
664 14663 : CALL section_add_keyword(subsection, keyword)
665 14663 : CALL keyword_release(keyword)
666 14663 : CALL section_add_subsection(section, subsection)
667 14663 : CALL section_release(subsection)
668 :
669 : CALL section_create(subsection, __LOCATION__, name="PBE_HOLE_T_C_LR", &
670 : description="PBE exchange hole model in trucanted coulomb potential", &
671 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
672 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
673 : description="activates the functional", &
674 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
675 14663 : CALL section_add_keyword(subsection, keyword)
676 14663 : CALL keyword_release(keyword)
677 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
678 : description="scales the exchange part of the functional", &
679 14663 : default_r_val=1._dp)
680 14663 : CALL section_add_keyword(subsection, keyword)
681 14663 : CALL keyword_release(keyword)
682 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
683 : description="Defines cutoff for lower integration boundary", &
684 14663 : default_r_val=1.0_dp, unit_str="angstrom")
685 14663 : CALL section_add_keyword(subsection, keyword)
686 14663 : CALL keyword_release(keyword)
687 14663 : CALL section_add_subsection(section, subsection)
688 14663 : CALL section_release(subsection)
689 :
690 : CALL section_create(subsection, __LOCATION__, name="GV09", &
691 : description="Combination of three different exchange hole models", &
692 14663 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
693 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
694 : description="activates the functional", &
695 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
696 14663 : CALL section_add_keyword(subsection, keyword)
697 14663 : CALL keyword_release(keyword)
698 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
699 : description="scales the exchange part of the functional", &
700 14663 : default_r_val=1._dp)
701 14663 : CALL section_add_keyword(subsection, keyword)
702 14663 : CALL keyword_release(keyword)
703 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
704 : description="Defines cutoff for lower integration boundary", &
705 14663 : default_r_val=0.0_dp, unit_str="angstrom")
706 14663 : CALL section_add_keyword(subsection, keyword)
707 14663 : CALL keyword_release(keyword)
708 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
709 : description="Parameter for Becke Roussel hole", &
710 14663 : default_r_val=1.0_dp)
711 14663 : CALL section_add_keyword(subsection, keyword)
712 14663 : CALL keyword_release(keyword)
713 14663 : CALL section_add_subsection(section, subsection)
714 14663 : CALL section_release(subsection)
715 :
716 : CALL section_create(subsection, __LOCATION__, name="BEEF", & !rk: BEEF Exchange
717 : description="Uses the BEEFvdW exchange functional", &
718 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
719 29326 : citations=[Wellendorff2012])
720 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
721 : description="activates the functional", &
722 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
723 14663 : CALL section_add_keyword(subsection, keyword)
724 14663 : CALL keyword_release(keyword)
725 : CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
726 : description="scales the exchange part of the functional", &
727 14663 : default_r_val=1._dp)
728 14663 : CALL section_add_keyword(subsection, keyword)
729 14663 : CALL keyword_release(keyword)
730 14663 : CALL section_add_subsection(section, subsection)
731 14663 : CALL section_release(subsection)
732 :
733 14663 : END SUBROUTINE create_xc_fun_section
734 :
735 : ! **************************************************************************************************
736 : !> \brief creates the structure of the section needed to select an xc potential
737 : !> \param section the section that will be created
738 : !> \author thomas chassaing
739 : ! **************************************************************************************************
740 11732 : SUBROUTINE create_xc_potential_section(section)
741 : TYPE(section_type), POINTER :: section
742 :
743 : TYPE(keyword_type), POINTER :: keyword
744 : TYPE(section_type), POINTER :: subsection
745 :
746 11732 : CPASSERT(.NOT. ASSOCIATED(section))
747 : CALL section_create(section, __LOCATION__, name="xc_potential", &
748 : description="The xc potential to use (CAREFUL: xc potential here refers "// &
749 : "to potentials that are not derived from an xc functional, but rather are "// &
750 : "modelled directly. Therefore there is no consistent xc energy available. "// &
751 : "To still get an energy expression, see ENERGY below", &
752 11732 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
753 :
754 11732 : NULLIFY (subsection, keyword)
755 : CALL section_create(subsection, __LOCATION__, name="SAOP", &
756 : description="Uses the SAOP potential", &
757 11732 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
758 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
759 : description="Value of the alpha parameter (default = 1.19).", &
760 11732 : usage="ALPHA 1.19", default_r_val=1.19_dp)
761 11732 : CALL section_add_keyword(subsection, keyword)
762 11732 : CALL keyword_release(keyword)
763 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
764 : description="Value of the beta parameter (default = 0.01).", &
765 11732 : usage="BETA 0.01", default_r_val=0.01_dp)
766 11732 : CALL section_add_keyword(subsection, keyword)
767 11732 : CALL keyword_release(keyword)
768 : CALL keyword_create(keyword, __LOCATION__, name="K_RHO", &
769 : description="Value of the K_rho parameter (default = 0.42).", &
770 11732 : usage="K_RHO 0.42", default_r_val=0.42_dp)
771 11732 : CALL section_add_keyword(subsection, keyword)
772 11732 : CALL keyword_release(keyword)
773 11732 : CALL section_add_subsection(section, subsection)
774 11732 : CALL section_release(subsection)
775 :
776 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
777 : description="How to determine the total energy.", &
778 : usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
779 : enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
780 : enum_i_vals=[xc_pot_energy_none, &
781 : xc_pot_energy_xc_functional, &
782 : xc_pot_energy_xc_functional, &
783 : xc_pot_energy_sum_eigenvalues, &
784 : xc_pot_energy_sum_eigenvalues], &
785 11732 : default_i_val=xc_pot_energy_none)
786 11732 : CALL section_add_keyword(section, keyword)
787 11732 : CALL keyword_release(keyword)
788 :
789 11732 : END SUBROUTINE create_xc_potential_section
790 :
791 : ! **************************************************************************************************
792 : !> \brief creates the structure of the section needed to select an xc kernel
793 : !> \param section the section that will be created
794 : !> \author JGH
795 : ! **************************************************************************************************
796 11732 : SUBROUTINE create_xc_kernel_section(section)
797 : TYPE(section_type), POINTER :: section
798 :
799 : TYPE(keyword_type), POINTER :: keyword
800 :
801 11732 : CPASSERT(.NOT. ASSOCIATED(section))
802 : CALL section_create(section, __LOCATION__, name="XC_KERNEL", &
803 : description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
804 : "to kernels that are not derived from an xc functional, but rather are "// &
805 : "modelled directly. This kernel will be used in a TDDFPT calculation. "// &
806 : "Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
807 11732 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
808 :
809 11732 : NULLIFY (keyword)
810 : CALL keyword_create( &
811 : keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
812 : description="Selection of kernel functionals.", &
813 : usage="&XC_KERNEL LDAfxc", &
814 : enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
815 : enum_i_vals=[fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none], &
816 : enum_desc=s2a("Fxc based on LDA PADE approximation", &
817 : "Fxc based on LDA functionals", &
818 : "Fxc model from fit to PBE functional", &
819 : "NONE"), &
820 : default_i_val=fxc_none, &
821 11732 : lone_keyword_i_val=fxc_none)
822 11732 : CALL section_add_keyword(section, keyword)
823 11732 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", &
826 : description="List of parameters specific to the kernel function", &
827 : usage="PARAMETER <REAL> .. <REAL>", &
828 11732 : type_of_var=real_t, n_var=-1)
829 11732 : CALL section_add_keyword(section, keyword)
830 11732 : CALL keyword_release(keyword)
831 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
832 : description="B97 GAMMA parameters [gx, gab, gaa]", &
833 : usage="GAMMA <REAL> <REAL> <REAL>", &
834 : default_r_vals=[0.004_dp, 0.006_dp, 0.2_dp], &
835 11732 : type_of_var=real_t, n_var=3)
836 11732 : CALL section_add_keyword(section, keyword)
837 11732 : CALL keyword_release(keyword)
838 : CALL keyword_create(keyword, __LOCATION__, name="C_XAA", &
839 : description="B97 C parameters for exchange", &
840 : usage="C_XAA <REAL> <REAL> <REAL>", &
841 : default_r_vals=[1.0_dp, 0.63_dp, 0.94_dp], &
842 11732 : type_of_var=real_t, n_var=3)
843 11732 : CALL section_add_keyword(section, keyword)
844 11732 : CALL keyword_release(keyword)
845 : CALL keyword_create(keyword, __LOCATION__, name="C_CAB", &
846 : description="B97 C parameters for same spin correlation.", &
847 : usage="C_CAB <REAL> <REAL> <REAL>", &
848 : default_r_vals=[1.0_dp, 0.75_dp, -4.60_dp], &
849 11732 : type_of_var=real_t, n_var=3)
850 11732 : CALL section_add_keyword(section, keyword)
851 11732 : CALL keyword_release(keyword)
852 : CALL keyword_create(keyword, __LOCATION__, name="C_CAA", &
853 : description="B97 C parameters for opposite spin correlation.", &
854 : usage="C_CAA <REAL> <REAL> <REAL>", &
855 : default_r_vals=[0.17_dp, 2.35_dp, -2.55_dp], &
856 11732 : type_of_var=real_t, n_var=3)
857 11732 : CALL section_add_keyword(section, keyword)
858 11732 : CALL keyword_release(keyword)
859 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
860 : description="Scaling parameter for exchange kernel.", &
861 11732 : usage="SCALE_X 0.2", default_r_val=1.0_dp)
862 11732 : CALL section_add_keyword(section, keyword)
863 11732 : CALL keyword_release(keyword)
864 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_C", &
865 : description="Scaling parameter for correlation kernel.", &
866 11732 : usage="SCALE_C 0.2", default_r_val=1.0_dp)
867 11732 : CALL section_add_keyword(section, keyword)
868 11732 : CALL keyword_release(keyword)
869 :
870 11732 : END SUBROUTINE create_xc_kernel_section
871 :
872 : ! **************************************************************************************************
873 : !> \brief creates the structure of the section needed to select an hfx kernel
874 : !> \param section the section that will be created
875 : !> \author JGH
876 : ! **************************************************************************************************
877 11732 : SUBROUTINE create_hfx_kernel_section(section)
878 : TYPE(section_type), POINTER :: section
879 :
880 : TYPE(keyword_type), POINTER :: keyword
881 : TYPE(section_type), POINTER :: subsection
882 :
883 11732 : CPASSERT(.NOT. ASSOCIATED(section))
884 : CALL section_create(section, __LOCATION__, name="HFX_KERNEL", &
885 : description="The hfx kernel to use. Cannot be combined with HF section.", &
886 11732 : n_keywords=1, n_subsections=2, repeats=.FALSE.)
887 :
888 11732 : NULLIFY (subsection, keyword)
889 : CALL keyword_create(keyword, __LOCATION__, name="DO_HFXSR", &
890 : description="Switch to use the HFXSR (short range) kernel.", &
891 : usage="DO_HFXSR T/F", default_l_val=.FALSE., &
892 11732 : lone_keyword_l_val=.TRUE.)
893 11732 : CALL section_add_keyword(section, keyword)
894 11732 : CALL keyword_release(keyword)
895 11732 : NULLIFY (subsection, keyword)
896 : CALL keyword_create(keyword, __LOCATION__, name="HFXSR_PRIMBAS", &
897 : description="Default number of primitives in ADMM basis in HFXSR. "// &
898 : "0 indicates the use of a contracted minimal basis. ", &
899 11732 : usage="HFXSR_PRIMBAS 3", default_i_val=0)
900 11732 : CALL section_add_keyword(section, keyword)
901 11732 : CALL keyword_release(keyword)
902 :
903 11732 : CALL create_hfx_section(subsection)
904 11732 : CALL section_add_subsection(section, subsection)
905 11732 : CALL section_release(subsection)
906 :
907 : CALL section_create(subsection, __LOCATION__, name="HFXLR", &
908 : description="Uses the HFXLR (long range) kernel", &
909 11732 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
910 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
911 : description="Value of lower range cutoff of interaction [Bohr]", &
912 11732 : usage="RCUT 5.00", default_r_val=6.00_dp, unit_str="bohr")
913 11732 : CALL section_add_keyword(subsection, keyword)
914 11732 : CALL keyword_release(keyword)
915 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
916 : description="Scaling parameter for HFX kernel.", &
917 11732 : usage="SCALE 0.25", default_r_val=1.00_dp)
918 11732 : CALL section_add_keyword(subsection, keyword)
919 11732 : CALL keyword_release(keyword)
920 11732 : CALL section_add_subsection(section, subsection)
921 11732 : CALL section_release(subsection)
922 :
923 11732 : END SUBROUTINE create_hfx_kernel_section
924 : ! **************************************************************************************************
925 : !> \brief creates the structure of the section needed for vdW potentials
926 : !> \param section the section that will be created
927 : !> \author jgh
928 : ! **************************************************************************************************
929 11732 : SUBROUTINE create_vdw_potential_section(section)
930 : TYPE(section_type), POINTER :: section
931 :
932 : TYPE(keyword_type), POINTER :: keyword
933 : TYPE(section_type), POINTER :: newsection, print_key, subsection
934 :
935 11732 : CPASSERT(.NOT. ASSOCIATED(section))
936 : CALL section_create(section, __LOCATION__, name="vdw_potential", &
937 : description="This section combines all possible additional dispersion "// &
938 : "corrections to the normal XC functionals. This can be more functionals "// &
939 : "or simple empirical pair potentials. ", &
940 : citations=[grimme2006, Tran2013], &
941 35196 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
942 :
943 11732 : NULLIFY (subsection, keyword)
944 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
945 : variants=s2a("DISPERSION_FUNCTIONAL"), &
946 : description="Type of dispersion/vdW functional or potential to use", &
947 : usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
948 : enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
949 : enum_i_vals=[xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc], &
950 : enum_desc=s2a("No dispersion/van der Waals functional.", &
951 : "Pair potential van der Waals density functional, "// &
952 : "including Grimme's empirical DFT-D methods.", &
953 : "Nonlocal van der Waals density functional; more "// &
954 : "rigorous in principle, but significantly more "// &
955 : "time-consuming."), &
956 11732 : default_i_val=xc_vdw_fun_none)
957 11732 : CALL section_add_keyword(section, keyword)
958 11732 : CALL keyword_release(keyword)
959 :
960 : CALL section_create(subsection, __LOCATION__, name="PAIR_POTENTIAL", &
961 : description="Information on the pair potential to calculate dispersion", &
962 11732 : n_keywords=5, n_subsections=0, repeats=.TRUE.)
963 : CALL keyword_create(keyword, __LOCATION__, name="R_CUTOFF", &
964 : variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), &
965 : description="Range of potential. The cutoff will be 2 times this value. "// &
966 : "In the case of D4 it will be used for the 3-body term", &
967 : usage="R_CUTOFF 20.0", default_r_val=20.0_dp, &
968 11732 : unit_str="angstrom")
969 11732 : CALL section_add_keyword(subsection, keyword)
970 11732 : CALL keyword_release(keyword)
971 : CALL keyword_create(keyword, __LOCATION__, name="D4_CUTOFF", &
972 : description="Range of potential. The cutoff will be 2 times this value. "// &
973 : "Only used for the 2-body term of D4", &
974 : usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, &
975 11732 : unit_str="angstrom")
976 11732 : CALL section_add_keyword(subsection, keyword)
977 11732 : CALL keyword_release(keyword)
978 : CALL keyword_create(keyword, __LOCATION__, name="D4_CUTOFF_WIDTH", &
979 : variants=["D4_2B_CUTOFF_WIDTH"], &
980 : description="Width of the smooth cutoff for the 2-body term of D4. "// &
981 : "A value of zero disables smoothing.", &
982 : usage="D4_CUTOFF_WIDTH 0.05", default_r_val=0.05_dp, &
983 23464 : unit_str="bohr")
984 11732 : CALL section_add_keyword(subsection, keyword)
985 11732 : CALL keyword_release(keyword)
986 : CALL keyword_create(keyword, __LOCATION__, name="D4_3B_CUTOFF_WIDTH", &
987 : description="Width of the smooth cutoff for the 3-body term of D4. "// &
988 : "A value of zero disables smoothing.", &
989 : usage="D4_3B_CUTOFF_WIDTH 0.0", default_r_val=0.0_dp, &
990 11732 : unit_str="bohr")
991 11732 : CALL section_add_keyword(subsection, keyword)
992 11732 : CALL keyword_release(keyword)
993 : CALL keyword_create(keyword, __LOCATION__, name="D4_CN_CUTOFF", &
994 : description="Coordination number cutoff for D4", &
995 : usage="D4_CN_CUTOFF 30.0", default_r_val=-1.0_dp, &
996 11732 : unit_str="angstrom")
997 11732 : CALL section_add_keyword(subsection, keyword)
998 11732 : CALL keyword_release(keyword)
999 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
1000 : description="Type of potential", &
1001 : citations=[grimme2006, Chai2008, grimme2010, grimme2011, Caldeweyher2020], &
1002 : usage="TYPE (DFTD2|DFTD2(CHG)|DFTD3|DFTD3(BJ)|DFTD4)", &
1003 : enum_c_vals=s2a("DFTD2", "DFTD2(CHG)", "DFTD3", "DFTD3(BJ)", "DFTD4"), &
1004 : enum_i_vals=[vdw_pairpot_dftd2, vdw_pairpot_dftd2chg, vdw_pairpot_dftd3, &
1005 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4], &
1006 : enum_desc=s2a("Grimme D2 method", &
1007 : "D2 with Chai-Head-Gordon damping (wB97X-D, a=6, alpha=12)", &
1008 : "Grimme D3 method (zero damping)", &
1009 : "Grimme D3 method (Becke-Johnson damping)", &
1010 : "Grimme D4 method"), &
1011 70392 : default_i_val=vdw_pairpot_dftd3bj)
1012 11732 : CALL section_add_keyword(subsection, keyword)
1013 11732 : CALL keyword_release(keyword)
1014 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_FILE_NAME", &
1015 : description="Name of the parameter file, may include a path (not used for D4)", &
1016 : usage="PARAMETER_FILE_NAME <FILENAME>", &
1017 11732 : default_lc_val="dftd3.dat")
1018 11732 : CALL section_add_keyword(subsection, keyword)
1019 11732 : CALL keyword_release(keyword)
1020 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_FUNCTIONAL", &
1021 : description="Use parameters for this specific density functional. "// &
1022 : "For DFTD2(CHG), use WB97X-D. "// &
1023 : "For available DFT-D4 functionals and parameters see: "// &
1024 : "<https://github.com/dftd4/dftd4/blob/main/src/dftd4/param.f90>. "// &
1025 : "For available D3 and D3(BJ) parameters see: "// &
1026 : "<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>. "// &
1027 : "For Skala with D3(BJ), SKALA selects the B3LYP D3(BJ) parameters.", &
1028 : usage="REFERENCE_FUNCTIONAL <functional>", &
1029 11732 : type_of_var=char_t)
1030 11732 : CALL section_add_keyword(subsection, keyword)
1031 11732 : CALL keyword_release(keyword)
1032 : CALL keyword_create(keyword, __LOCATION__, name="D4_REFERENCE_CODE", &
1033 : description="Calculate D4 energy using external library entirely. "// &
1034 : "Not recommended if you are using an MPI version of CP2K, because "// &
1035 : "DFT-D4 package does not support MPI parallelization. Note that "// &
1036 : "the external library is always needed no matter if this option "// &
1037 : "is triggered or not.", &
1038 : usage="D4_REFERENCE_CODE", default_l_val=.FALSE., &
1039 11732 : lone_keyword_l_val=.TRUE.)
1040 11732 : CALL section_add_keyword(subsection, keyword)
1041 11732 : CALL keyword_release(keyword)
1042 : CALL keyword_create(keyword, __LOCATION__, name="D4_DEBUG", &
1043 : description="Debug output for D4 method using reference code; "// &
1044 : "requires D4_REFERENCE_CODE F to work and VERBOSE_OUTPUT T to "// &
1045 : "show the debugging result.", &
1046 : usage="D4_DEBUG", default_l_val=.FALSE., &
1047 11732 : lone_keyword_l_val=.TRUE.)
1048 11732 : CALL section_add_keyword(subsection, keyword)
1049 11732 : CALL keyword_release(keyword)
1050 : CALL keyword_create(keyword, __LOCATION__, name="D3_REFERENCE_CODE", &
1051 : description="Use D3 damping parameters from s-dftd3 library instead of built-in values. "// &
1052 : "Requires s-dftd3 library to be compiled in.", &
1053 : usage="D3_REFERENCE_CODE", default_l_val=.FALSE., &
1054 11732 : lone_keyword_l_val=.TRUE.)
1055 11732 : CALL section_add_keyword(subsection, keyword)
1056 11732 : CALL keyword_release(keyword)
1057 : CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
1058 : variants=["SCALING"], &
1059 : description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// &
1060 : " to guess the xc functional that is in use and sets the associated scaling parameter.", &
1061 23464 : usage="SCALING 0.2", default_r_val=0._dp)
1062 11732 : CALL section_add_keyword(subsection, keyword)
1063 11732 : CALL keyword_release(keyword)
1064 : CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", &
1065 : variants=["EXP_PRE"], &
1066 : description="Prefactor in exponential damping factor (DFT-D2 potential). "// &
1067 : "Not applicable to DFTD2(CHG).", &
1068 23464 : usage="D2_EXP_PRE 20.", default_r_val=20._dp)
1069 11732 : CALL section_add_keyword(subsection, keyword)
1070 11732 : CALL keyword_release(keyword)
1071 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CN", &
1072 : description="Cutoff value for coordination number function (DFT-D3 method)", &
1073 11732 : usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
1074 11732 : CALL section_add_keyword(subsection, keyword)
1075 11732 : CALL keyword_release(keyword)
1076 : CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
1077 : description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method."// &
1078 : " If omitted, CP2K attempts"// &
1079 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1080 : usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
1081 11732 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1082 11732 : CALL section_add_keyword(subsection, keyword)
1083 11732 : CALL keyword_release(keyword)
1084 : CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
1085 : description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method."// &
1086 : " If omitted, CP2K attempts"// &
1087 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1088 : usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1089 11732 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1090 11732 : CALL section_add_keyword(subsection, keyword)
1091 11732 : CALL keyword_release(keyword)
1092 : CALL keyword_create(keyword, __LOCATION__, name="D4_SCALING", &
1093 : description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method."// &
1094 : " If omitted, CP2K attempts"// &
1095 : " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
1096 : usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
1097 11732 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1098 11732 : CALL section_add_keyword(subsection, keyword)
1099 11732 : CALL keyword_release(keyword)
1100 : CALL keyword_create(keyword, __LOCATION__, name="CALCULATE_C9_TERM", &
1101 : description="Calculate C9 terms in DFT-D3 model", &
1102 : usage="CALCULATE_C9_TERM", default_l_val=.FALSE., &
1103 11732 : lone_keyword_l_val=.TRUE.)
1104 11732 : CALL section_add_keyword(subsection, keyword)
1105 11732 : CALL keyword_release(keyword)
1106 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_C9_TERM", &
1107 : description="Calculate C9 terms in DFT-D3 model using reference coordination numbers", &
1108 : usage="REFERENCE_C9_TERM", default_l_val=.FALSE., &
1109 11732 : lone_keyword_l_val=.TRUE.)
1110 11732 : CALL section_add_keyword(subsection, keyword)
1111 11732 : CALL keyword_release(keyword)
1112 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_S9_TERM", &
1113 : description="S9 prefactor of the many-body term in the DFT-D4 method.", &
1114 11732 : usage="FACTOR_S9_TERM 1.e-0", default_r_val=1.00_dp)
1115 11732 : CALL section_add_keyword(subsection, keyword)
1116 11732 : CALL keyword_release(keyword)
1117 : CALL keyword_create(keyword, __LOCATION__, name="LONG_RANGE_CORRECTION", &
1118 : description="Calculate a long range correction to the DFT-D3 model."// &
1119 : " WARNING: Use with care! Only for isotropic dense systems.", &
1120 : usage="LONG_RANGE_CORRECTION", default_l_val=.FALSE., &
1121 11732 : lone_keyword_l_val=.TRUE.)
1122 11732 : CALL section_add_keyword(subsection, keyword)
1123 11732 : CALL keyword_release(keyword)
1124 : CALL keyword_create(keyword, __LOCATION__, name="SHORT_RANGE_CORRECTION", &
1125 : description="Calculate a short-range bond correction to the DFT-D3 model", &
1126 : usage="SHORT_RANGE_CORRECTION", default_l_val=.FALSE., &
1127 11732 : lone_keyword_l_val=.TRUE.)
1128 11732 : CALL section_add_keyword(subsection, keyword)
1129 11732 : CALL keyword_release(keyword)
1130 : CALL keyword_create(keyword, __LOCATION__, name="SHORT_RANGE_CORRECTION_PARAMETERS", &
1131 : description="Parameters for the short-range bond correction to the DFT-D3 model. "// &
1132 : "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// &
1133 : "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", &
1134 : usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=[0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp], &
1135 11732 : n_var=4, type_of_var=real_t)
1136 11732 : CALL section_add_keyword(subsection, keyword)
1137 11732 : CALL keyword_release(keyword)
1138 : ! KG molecular corrections
1139 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_CORRECTION", &
1140 : description="Calculate a intermolecular correction to the DFT-D3 model", &
1141 : usage="MOLECULE_CORRECTION", default_l_val=.FALSE., &
1142 11732 : lone_keyword_l_val=.TRUE.)
1143 11732 : CALL section_add_keyword(subsection, keyword)
1144 11732 : CALL keyword_release(keyword)
1145 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_CORRECTION_C8", &
1146 : description="Calculate a intermolecular correction to the C8 term in the DFT-D3 model", &
1147 11732 : usage="MOLECULE_CORRECTION_C8 1.0 ", default_r_val=0.0_dp)
1148 11732 : CALL section_add_keyword(subsection, keyword)
1149 11732 : CALL keyword_release(keyword)
1150 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
1151 : description="Extensive output for the DFT-D2 and DFT-D3 models."// &
1152 : " Needs PRINT_DFTD section to be specified.", &
1153 : usage="VERBOSE_OUTPUT", default_l_val=.FALSE., &
1154 11732 : lone_keyword_l_val=.TRUE.)
1155 11732 : CALL section_add_keyword(subsection, keyword)
1156 11732 : CALL keyword_release(keyword)
1157 :
1158 : ! Set coordination numbers by atom numbers
1159 : CALL keyword_create(keyword, __LOCATION__, name="D3_EXCLUDE_KIND", &
1160 : description="Specifies the atomic kinds excluded in the DFT-D3 calculation.", &
1161 : usage="D3_EXCLUDE_KIND kind1 kind2 ... ", repeats=.FALSE., &
1162 11732 : n_var=-1, type_of_var=integer_t)
1163 11732 : CALL section_add_keyword(subsection, keyword)
1164 11732 : CALL keyword_release(keyword)
1165 :
1166 : ! Ignore selected pair interactins
1167 : CALL keyword_create(keyword, __LOCATION__, name="D3_EXCLUDE_KIND_PAIR", &
1168 : description="Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.", &
1169 : usage="D3_EXCLUDE_KIND_PAIR kind1 kind2 ", repeats=.TRUE., &
1170 11732 : n_var=2, type_of_var=integer_t)
1171 11732 : CALL section_add_keyword(subsection, keyword)
1172 11732 : CALL keyword_release(keyword)
1173 :
1174 : ! Set coordination numbers by atom kinds
1175 : CALL keyword_create(keyword, __LOCATION__, name="KIND_COORDINATION_NUMBERS", &
1176 : description="Specifies the coordination number for a kind for the C9 term in DFT-D3.", &
1177 : usage="KIND_COORDINATION_NUMBERS CN kind ", repeats=.TRUE., &
1178 11732 : n_var=-1, type_of_var=char_t)
1179 11732 : CALL section_add_keyword(subsection, keyword)
1180 11732 : CALL keyword_release(keyword)
1181 : ! Set coordination numbers by atom numbers
1182 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_COORDINATION_NUMBERS", &
1183 : description="Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.", &
1184 : usage="ATOM_COORDINATION_NUMBERS CN atom1 atom2 ... ", repeats=.TRUE., &
1185 11732 : n_var=-1, type_of_var=char_t)
1186 11732 : CALL section_add_keyword(subsection, keyword)
1187 11732 : CALL keyword_release(keyword)
1188 :
1189 : ! parameter specification atom by atom
1190 : CALL keyword_create(keyword, __LOCATION__, name="ATOMPARM", &
1191 : description="Specifies parameters for atom types (in atomic units). If "// &
1192 : "not provided default parameters are used (DFT-D2).", &
1193 : usage="ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>", &
1194 11732 : repeats=.TRUE., n_var=-1, type_of_var=char_t)
1195 11732 : CALL section_add_keyword(subsection, keyword)
1196 11732 : CALL keyword_release(keyword)
1197 :
1198 11732 : NULLIFY (print_key)
1199 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT_DFTD", &
1200 : description="Controls the printing of some info about DFTD contributions", &
1201 11732 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1202 11732 : CALL section_add_subsection(subsection, print_key)
1203 11732 : CALL section_release(print_key)
1204 :
1205 11732 : NULLIFY (newsection)
1206 11732 : CALL create_eeq_control_section(newsection)
1207 11732 : CALL section_add_subsection(subsection, newsection)
1208 11732 : CALL section_release(newsection)
1209 :
1210 11732 : CALL section_add_subsection(section, subsection)
1211 11732 : CALL section_release(subsection)
1212 :
1213 : ! nonlocal section
1214 11732 : NULLIFY (subsection, keyword)
1215 : CALL section_create(subsection, __LOCATION__, name="NON_LOCAL", &
1216 : description="Information on the non local part of dispersion functionals. "// &
1217 : "Correct functionals require a corresponding setting of XC_FUNCTIONAL.", &
1218 11732 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
1219 :
1220 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
1221 : description="Type of functional (the corresponding kernel data file should be selected). "// &
1222 : "Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.", &
1223 : usage="TYPE DRSLL", &
1224 : enum_c_vals=s2a("DRSLL", "LMKLL", "RVV10"), &
1225 : enum_i_vals=[vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10], &
1226 : enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional", &
1227 : "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional", &
1228 : "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"), &
1229 : citations=[Tran2013], &
1230 23464 : default_i_val=vdw_nl_DRSLL)
1231 11732 : CALL section_add_keyword(subsection, keyword)
1232 11732 : CALL keyword_release(keyword)
1233 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
1234 : description="Extensive output for non local functionals", &
1235 : usage="VERBOSE_OUTPUT", default_l_val=.FALSE., &
1236 11732 : lone_keyword_l_val=.TRUE.)
1237 11732 : CALL section_add_keyword(subsection, keyword)
1238 11732 : CALL keyword_release(keyword)
1239 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL_FILE_NAME", &
1240 : description="Name of the kernel data file, may include a path. "// &
1241 : "vdW_kernel_table.dat is for DRSLL and LMKLL and "// &
1242 : "rVV10_kernel_table.dat is for rVV10.", &
1243 : usage="KERNEL_FILE_NAME <FILENAME>", &
1244 11732 : default_lc_val="vdW_kernel_table.dat")
1245 11732 : CALL section_add_keyword(subsection, keyword)
1246 11732 : CALL keyword_release(keyword)
1247 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
1248 : description="The cutoff of the FFT grid used in the calculation "// &
1249 : "of the nonlocal vdW functional [Ry].", &
1250 : usage="CUTOFF 300", &
1251 11732 : default_r_val=-1._dp, unit_str="Ry")
1252 11732 : CALL section_add_keyword(subsection, keyword)
1253 11732 : CALL keyword_release(keyword)
1254 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
1255 : description="Parameters b and C of the rVV10 functional", &
1256 : usage="PARAMETERS 6.3 0.0093", &
1257 11732 : type_of_var=real_t, default_r_vals=[6.3_dp, 0.0093_dp], n_var=2)
1258 11732 : CALL section_add_keyword(subsection, keyword)
1259 11732 : CALL keyword_release(keyword)
1260 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
1261 : description="Scales the energy contribution of the rVV10 functional", &
1262 : usage="SCALE 1.0", &
1263 11732 : type_of_var=real_t, default_r_val=1.0_dp)
1264 11732 : CALL section_add_keyword(subsection, keyword)
1265 11732 : CALL keyword_release(keyword)
1266 :
1267 11732 : CALL section_add_subsection(section, subsection)
1268 11732 : CALL section_release(subsection)
1269 :
1270 11732 : END SUBROUTINE create_vdw_potential_section
1271 :
1272 : ! **************************************************************************************************
1273 : !> \brief creates the structure of the section needed for gCP potentials
1274 : !> \param section the section that will be created
1275 : !> \author jgh
1276 : ! **************************************************************************************************
1277 11732 : SUBROUTINE create_gcp_potential_section(section)
1278 : TYPE(section_type), POINTER :: section
1279 :
1280 : TYPE(keyword_type), POINTER :: keyword
1281 :
1282 11732 : CPASSERT(.NOT. ASSOCIATED(section))
1283 : CALL section_create(section, __LOCATION__, name="gcp_potential", &
1284 : description="This section combines geometrical counterpoise potentials."// &
1285 : " This is a simple empirical pair potential to correct for BSSE. ", &
1286 : citations=[Kruse2012], &
1287 23464 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1288 :
1289 11732 : NULLIFY (keyword)
1290 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_FILE_NAME", &
1291 : description="Name of the parameter file, may include a path", &
1292 : usage="PARAMETER_FILE_NAME <FILENAME>", &
1293 11732 : default_lc_val="---")
1294 11732 : CALL section_add_keyword(section, keyword)
1295 11732 : CALL keyword_release(keyword)
1296 :
1297 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_PARAMETERS", &
1298 : description="Global parameters of the gCP method."// &
1299 : " Parameters are sigma, alpha, beta, eta from the original paper.", &
1300 : usage="GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0", n_var=4, &
1301 11732 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
1302 11732 : CALL section_add_keyword(section, keyword)
1303 11732 : CALL keyword_release(keyword)
1304 :
1305 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_ENERGY", &
1306 : description="Specify the delta energy [Hartree] term for an atom kind", &
1307 : usage="DELTA_ENERGY type value", &
1308 35196 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["XX ", "0.0"])
1309 11732 : CALL section_add_keyword(section, keyword)
1310 11732 : CALL keyword_release(keyword)
1311 :
1312 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE", &
1313 : description="Verbose output for gCP calculation", &
1314 : usage="VERBOSE logical_value", &
1315 11732 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1316 11732 : CALL section_add_keyword(section, keyword)
1317 11732 : CALL keyword_release(keyword)
1318 :
1319 11732 : END SUBROUTINE create_gcp_potential_section
1320 :
1321 : ! **************************************************************************************************
1322 : !> \brief creates the structure of the GAUXC section
1323 : !> \param section the section that will be created
1324 : !> \author fawzi
1325 : ! **************************************************************************************************
1326 14663 : SUBROUTINE create_gauxc_section(section)
1327 : TYPE(section_type), POINTER :: section
1328 :
1329 : TYPE(keyword_type), POINTER :: keyword
1330 :
1331 14663 : CPASSERT(.NOT. ASSOCIATED(section))
1332 : CALL section_create(section, __LOCATION__, name="GAUXC", &
1333 : description="Use exchange-correlation functionals provided by GauXC. "// &
1334 : "The current CP2K bridge uses GauXC's molecular quadrature. Periodic inputs "// &
1335 : "are limited to isolated validation cells and are not compact periodic "// &
1336 : "material calculations.", &
1337 14663 : n_keywords=30, n_subsections=0, repeats=.FALSE.)
1338 :
1339 14663 : NULLIFY (keyword)
1340 :
1341 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1342 : description="activates the functional", &
1343 14663 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1344 14663 : CALL section_add_keyword(section, keyword)
1345 14663 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
1348 : description="Functional name used to create the GauXC integrator. "// &
1349 : "If MODEL is set, this optional base functional defaults to PBE and "// &
1350 : "does not need to be specified for MODEL SKALA inputs.", &
1351 14663 : default_c_val="PBE")
1352 14663 : CALL section_add_keyword(section, keyword)
1353 14663 : CALL keyword_release(keyword)
1354 :
1355 : CALL keyword_create(keyword, __LOCATION__, name="MODEL", &
1356 : description="GauXC Skala model name or path. Use NONE for conventional GauXC. "// &
1357 : "MODEL SKALA selects the installed Skala-1.1 model when available; "// &
1358 : "other Skala models are supplied as .fun files or model names. "// &
1359 : "NLCC pseudopotentials are rejected by the direct molecular GauXC "// &
1360 : "Skala path. Pseudopotential GAPW PAW_ONE_CENTER and the CP2K-native "// &
1361 : "SKALA grid path include NLCC in their reconstructed primitive fields.", &
1362 : usage="MODEL SKALA", &
1363 14663 : default_c_val="NONE")
1364 14663 : CALL section_add_keyword(section, keyword)
1365 14663 : CALL keyword_release(keyword)
1366 :
1367 : CALL keyword_create( &
1368 : keyword, __LOCATION__, name="PSEUDOPOTENTIAL_GAPW_REPRESENTATION", &
1369 : description="Select the density representation used by an active GauXC model for "// &
1370 : "METHOD GAPW/GAPW_XC kinds with GTH or ECP pseudopotentials. "// &
1371 : "DIRECT_VALENCE treats those kinds as GPW_TYPE and evaluates the model on "// &
1372 : "the direct valence density; this is the default for non-local models such "// &
1373 : "as Skala. PAW_ONE_CENTER combines the smooth and all hard-minus-soft "// &
1374 : "one-center primitive fields before one model evaluation, retaining all 15 pairwise "// &
1375 : "spin-gradient cross terms (14 additional to the smooth-density baseline) and the "// &
1376 : "non-local couplings. PAW_ONE_CENTER_SPLIT is a diagnostic that evaluates smooth, hard, "// &
1377 : "and soft fields separately. CP2K_DEFAULT retains the representation selected "// &
1378 : "by KIND%GPW_TYPE, basis hardness, and DFT%QS%FORCE_PAW. All-electron kinds "// &
1379 : "and conventional GauXC MODEL NONE calculations are unaffected. In a mixed "// &
1380 : "all-electron/pseudopotential calculation, the selector applies per kind: "// &
1381 : "all-electron kinds retain their one-center reconstruction while pseudopotential "// &
1382 : "kinds follow the selected representation. No mixed-system-specific input is needed.", &
1383 : usage="PSEUDOPOTENTIAL_GAPW_REPRESENTATION DIRECT_VALENCE", &
1384 : enum_c_vals=s2a("DIRECT_VALENCE", "PAW_ONE_CENTER", "CP2K_DEFAULT", &
1385 : "PAW_ONE_CENTER_SPLIT"), &
1386 : enum_i_vals=[skala_gapw_direct_valence, skala_gapw_paw_one_center, &
1387 : skala_gapw_cp2k_default, skala_gapw_paw_one_center_split], &
1388 : enum_desc=s2a("Use the direct pseudopotential valence density", &
1389 : "Reconstruct the GAPW primitive fields before model evaluation", &
1390 : "Use the representation selected by the ordinary CP2K GAPW rules", &
1391 : "Diagnose the separate smooth plus hard-minus-soft energy expression"), &
1392 14663 : default_i_val=skala_gapw_direct_valence)
1393 14663 : CALL section_add_keyword(section, keyword)
1394 14663 : CALL keyword_release(keyword)
1395 :
1396 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1397 : description="Atomic grid size for GauXC. Skala defaults to SUPERFINE "// &
1398 : "unless this keyword is set explicitly.", &
1399 : usage="GRID fine", &
1400 : enum_c_vals=s2a("FINE", "ULTRAFINE", "SUPERFINE", "GM3", "GM5"), &
1401 : enum_i_vals=[1, 2, 3, 4, 5], &
1402 : enum_desc=s2a("Fine grid (default)", &
1403 : "Ultra fine grid", &
1404 : "Super fine grid", &
1405 : "GM3 grid", &
1406 : "GM5 grid"), &
1407 14663 : default_i_val=1)
1408 14663 : CALL section_add_keyword(section, keyword)
1409 14663 : CALL keyword_release(keyword)
1410 :
1411 : CALL keyword_create(keyword, __LOCATION__, name="RADIAL_QUADRATURE", &
1412 : description="Radial quadrature scheme for GauXC", &
1413 : usage="RADIAL_QUADRATURE muraknowles", &
1414 : enum_c_vals=s2a("MURAKNOWLES", "BECKE", "TREUTLERAHLRICHS", "MURRAYHANDYLAMING"), &
1415 : enum_i_vals=[1, 2, 3, 4], &
1416 : enum_desc=s2a("Mura-Knowles radial quadrature (default)", &
1417 : "Becke radial quadrature", &
1418 : "Treutler-Ahlrichs radial quadrature", &
1419 : "Murray-Handy-Laming radial quadrature"), &
1420 14663 : default_i_val=1)
1421 14663 : CALL section_add_keyword(section, keyword)
1422 14663 : CALL keyword_release(keyword)
1423 :
1424 : CALL keyword_create(keyword, __LOCATION__, name="PRUNING_SCHEME", &
1425 : description="Pruning scheme for GauXC. Skala defaults to UNPRUNED "// &
1426 : "unless this keyword is set explicitly.", &
1427 : usage="PRUNING_SCHEME robust", &
1428 : enum_c_vals=s2a("ROBUST", "TREUTLER", "UNPRUNED"), &
1429 : enum_i_vals=[1, 2, 3], &
1430 : enum_desc=s2a("Robust pruning (default)", &
1431 : "Treutler pruning", &
1432 : "Unpruned grid"), &
1433 14663 : default_i_val=1)
1434 14663 : CALL section_add_keyword(section, keyword)
1435 14663 : CALL keyword_release(keyword)
1436 :
1437 : CALL keyword_create(keyword, __LOCATION__, name="BATCH_SIZE", &
1438 : description="Batch size for GauXC evaluation", &
1439 : usage="BATCH_SIZE 512", &
1440 14663 : default_i_val=512)
1441 14663 : CALL section_add_keyword(section, keyword)
1442 14663 : CALL keyword_release(keyword)
1443 :
1444 : CALL keyword_create(keyword, __LOCATION__, name="DEVICE_RUNTIME_FILL_FRACTION", &
1445 : description="Fraction of currently available GPU memory preallocated by "// &
1446 : "a GauXC device runtime. Lower values leave more memory for Skala "// &
1447 : "Torch inference; this keyword is used only with LB_EXECUTION_SPACE DEVICE.", &
1448 : usage="DEVICE_RUNTIME_FILL_FRACTION 0.1", &
1449 14663 : default_r_val=0.1_dp)
1450 14663 : CALL section_add_keyword(section, keyword)
1451 14663 : CALL keyword_release(keyword)
1452 :
1453 : CALL keyword_create(keyword, __LOCATION__, name="MODEL_ATOM_CHUNK_SIZE", &
1454 : description="Atom chunk size for GauXC Skala Torch inference. "// &
1455 : "A positive value evaluates the Torch model atom block by atom block; "// &
1456 : "zero disables chunking; the default leaves GauXC's model-specific policy "// &
1457 : "or the GAUXC_ONEDFT_ATOM_CHUNK_SIZE environment variable in control.", &
1458 : usage="MODEL_ATOM_CHUNK_SIZE 3", &
1459 14663 : default_i_val=-1)
1460 14663 : CALL section_add_keyword(section, keyword)
1461 14663 : CALL keyword_release(keyword)
1462 :
1463 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_REFERENCE", &
1464 : description="Explicitly opt into the limited isolated-cell GauXC reference "// &
1465 : "path for periodic CP2K inputs. This path is restricted to Gamma-only, "// &
1466 : "single-image METHOD GPW calculations with GTH pseudopotentials and uses "// &
1467 : "GauXC's molecular quadrature; compact periodic materials require a "// &
1468 : "dedicated periodic GauXC interface.", &
1469 : usage="PERIODIC_REFERENCE T", &
1470 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1471 14663 : CALL section_add_keyword(section, keyword)
1472 14663 : CALL keyword_release(keyword)
1473 :
1474 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID", &
1475 : description="Experimental CP2K-native real-space-grid path for SKALA "// &
1476 : "TorchScript models. This bypasses GauXC molecular quadrature and supports "// &
1477 : "isolated, partially periodic, and fully periodic METHOD GPW cells with "// &
1478 : "GTH/ECP pseudopotentials and METHOD GAPW/GAPW_XC cells. GAPW with "// &
1479 : "GTH/ECP pseudopotentials supports direct-valence and PAW-like one-center "// &
1480 : "density representations; GAPW all-electron reconstructs the all-electron "// &
1481 : "primitive fields. The current implementation is limited "// &
1482 : "to a single GAUXC functional and provides energy, VXC, and experimental "// &
1483 : "analytical nuclear-gradient/stress evaluations. K-point runs use CP2K's "// &
1484 : "standard k-point and symmetry-reduction infrastructure; CPU k-point "// &
1485 : "runs require mutually compatible BLAS, ScaLAPACK, OpenMP, and LibTorch "// &
1486 : "runtimes, while CUDA evaluation is selected explicitly. "// &
1487 : "Energy/VXC runs split the Torch evaluation into atom blocks by default "// &
1488 : "and route dynamic features and gradients between MPI ranks. "// &
1489 : "PAW-like GAPW+GTH/ECP and METHOD GAPW_XC combine selectable hard/soft "// &
1490 : "primitive fields before constructing the nonlinear SKALA features. ROKS, "// &
1491 : "ADMM, and non-k-point multiple-image calculations are not implemented.", &
1492 : usage="NATIVE_GRID T", &
1493 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1494 14663 : CALL section_add_keyword(section, keyword)
1495 14663 : CALL keyword_release(keyword)
1496 :
1497 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_MODEL_FP64", &
1498 : description="Promote float32 numerical state and explicit floating-point casts "// &
1499 : "in the native SKALA TorchScript model to double precision. Trained parameter "// &
1500 : "values are retained exactly. This improves SCF and geometry-derivative "// &
1501 : "consistency for mixed-precision exports. Disable to retain the export's "// &
1502 : "original numerical precision.", &
1503 : usage="NATIVE_GRID_MODEL_FP64 T", &
1504 14663 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1505 14663 : CALL section_add_keyword(section, keyword)
1506 14663 : CALL keyword_release(keyword)
1507 :
1508 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_USE_CUDA", &
1509 : description="Evaluate the experimental CP2K-native SKALA GPW TorchScript "// &
1510 : "model on CUDA when libtorch CUDA support is available. This requires a "// &
1511 : "CUDA-compatible SKALA model export; MODEL SKALA first checks "// &
1512 : "GAUXC_SKALA_CUDA_MODEL in this mode and otherwise falls back to "// &
1513 : "SKALA_MODEL. The portable default uses CPU tensors.", &
1514 : usage="NATIVE_GRID_USE_CUDA T", &
1515 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1516 14663 : CALL section_add_keyword(section, keyword)
1517 14663 : CALL keyword_release(keyword)
1518 :
1519 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_CUDA_DEVICE", &
1520 : description="CUDA device used by the experimental CP2K-native SKALA GPW "// &
1521 : "TorchScript path when NATIVE_GRID_USE_CUDA is enabled. A negative value "// &
1522 : "maps the MPI-local rank to one of the CUDA devices visible to the process; "// &
1523 : "CUDA exports with device-specific TorchScript constants may require a "// &
1524 : "rank-local CUDA_VISIBLE_DEVICES list. A non-negative value selects that "// &
1525 : "visible CUDA device explicitly.", &
1526 : usage="NATIVE_GRID_CUDA_DEVICE -1", &
1527 14663 : default_i_val=-1)
1528 14663 : CALL section_add_keyword(section, keyword)
1529 14663 : CALL keyword_release(keyword)
1530 :
1531 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_ATOM_PARTITION", &
1532 : description="Atom partition used to build the experimental CP2K-native "// &
1533 : "SKALA COMMON_GRID feature block. HARD assigns each native grid point to "// &
1534 : "the nearest periodic atom and is intended for legacy energy/VXC-only runs. "// &
1535 : "SMOOTH uses a Becke-like fuzzy-cell partition on the native grid and creates "// &
1536 : "weighted atom rows. Internal atom-grid weights vanish through a smooth taper "// &
1537 : "when sparse rows reach the partition cutoff. Analytical atom forces and stress "// &
1538 : "include both the partition and taper derivatives in the SKALA feature response.", &
1539 : usage="NATIVE_GRID_ATOM_PARTITION SMOOTH", &
1540 : enum_c_vals=s2a("HARD", "SMOOTH"), &
1541 : enum_i_vals=[1, 2], &
1542 : enum_desc=s2a("Assign each grid point to the nearest atom", &
1543 : "Use a smooth Becke-like native-grid atom partition"), &
1544 14663 : default_i_val=2)
1545 14663 : CALL section_add_keyword(section, keyword)
1546 14663 : CALL keyword_release(keyword)
1547 :
1548 : CALL keyword_create( &
1549 : keyword, __LOCATION__, name="NATIVE_GRID_LAYOUT", &
1550 : description="Select the numerical layout for native-grid Skala irrespective of the "// &
1551 : "electronic core representation. ATOM_COMPOSITE, the default, evaluates complete "// &
1552 : "atom-centered radial/Lebedev blocks. GPW and pseudopotential direct-valence fields "// &
1553 : "are interpolated from CP2K's plane-wave grid; GAPW primitive fields are combined "// &
1554 : "before nonlinear feature construction. The matching interpolation, partition, and "// &
1555 : "one-center adjoints return VXC, forces, and stress to CP2K. Mixed all-electron and "// &
1556 : "pseudopotential kinds use the same syntax and are reconstructed per kind. COMMON_GRID retains "// &
1557 : "evaluation on CP2K's regular real-space grid as a cutoff-sensitive reference and "// &
1558 : "diagnostic layout; mixed core representations require ATOM_COMPOSITE.", &
1559 : usage="NATIVE_GRID_LAYOUT ATOM_COMPOSITE", &
1560 : enum_c_vals=s2a("COMMON_GRID", "ATOM_COMPOSITE"), &
1561 : enum_i_vals=[skala_gapw_common_grid, skala_gapw_atom_composite_grid], &
1562 : enum_desc=s2a("Evaluate on the common regular real-space grid", &
1563 : "Use image-partitioned atom-centered grids"), &
1564 14663 : default_i_val=skala_gapw_atom_composite_grid)
1565 14663 : CALL section_add_keyword(section, keyword)
1566 14663 : CALL keyword_release(keyword)
1567 :
1568 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_DENSITY_PARTITION", &
1569 : description="Hard/soft one-center primitive-field contribution used by "// &
1570 : "METHOD GAPW and METHOD GAPW_XC. With PAW_ONE_CENTER, HARD_MINUS_SOFT "// &
1571 : "combines smooth, hard, and soft density, gradient, and kinetic-energy-density "// &
1572 : "fields before a single nonlinear SKALA evaluation. It is the default. For "// &
1573 : "pseudopotential PAW/one-center GAPW this is distinct from KIND%GPW_TYPE, "// &
1574 : "which uses the regular-grid valence-density approximation. "// &
1575 : "HARD_ONLY, SOFT_ONLY, and NONE are diagnostic variants.", &
1576 : usage="NATIVE_GRID_GAPW_DENSITY_PARTITION HARD_MINUS_SOFT", &
1577 : enum_c_vals=s2a("HARD_MINUS_SOFT", "HARD_ONLY", "SOFT_ONLY", "NONE"), &
1578 : enum_i_vals=[1, 2, 3, 4], &
1579 : enum_desc=s2a("Use the hard-minus-soft GAPW one-center correction", &
1580 : "Use only the hard one-center density", &
1581 : "Use only the soft one-center density with the GAPW sign", &
1582 : "Disable the GAPW one-center SKALA correction"), &
1583 14663 : default_i_val=1)
1584 14663 : CALL section_add_keyword(section, keyword)
1585 14663 : CALL keyword_release(keyword)
1586 :
1587 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_COMPOSITE_REFERENCE", &
1588 : description="Evaluate native-grid SKALA for METHOD GAPW or GAPW_XC on "// &
1589 : "rho and tau reconstructed as smooth plus hard-minus-soft before nonlinear "// &
1590 : "feature construction on one common regular grid. No separate one-center "// &
1591 : "SKALA energy is added. This expensive, cutoff-sensitive diagnostic is "// &
1592 : "intended to validate the nonlinear hard/soft cross terms.", &
1593 : usage="NATIVE_GRID_GAPW_COMPOSITE_REFERENCE T", &
1594 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1595 14663 : CALL section_add_keyword(section, keyword)
1596 14663 : CALL keyword_release(keyword)
1597 :
1598 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO", &
1599 : description="Use direct full-ORB rho and tau collocation for the native-grid "// &
1600 : "GAPW composite diagnostic. This is the variational all-electron "// &
1601 : "counterpart of the reconstructed smooth plus hard-minus-soft fields and "// &
1602 : "provides a reference for their common-grid adjoint.", &
1603 : usage="NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO T", &
1604 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1605 14663 : CALL section_add_keyword(section, keyword)
1606 14663 : CALL keyword_release(keyword)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE", &
1609 : description="Replace the native smooth plus separate GAPW one-center SKALA "// &
1610 : "terms by one atom-centered evaluation of smooth plus hard-minus-soft "// &
1611 : "primitive fields before nonlinear feature construction. The smooth PW "// &
1612 : "and one-center VXC adjoints are returned consistently. MPI ranks assemble "// &
1613 : "the atom rows collectively; one communicator root evaluates the model and "// &
1614 : "broadcasts the energy and feature adjoints.", &
1615 : usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE T", &
1616 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1617 14663 : CALL section_add_keyword(section, keyword)
1618 14663 : CALL keyword_release(keyword)
1619 :
1620 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC", &
1621 : description="Evaluate an energy-only GAPW diagnostic on the combined "// &
1622 : "smooth plus one-center hard-minus-soft density before nonlinear SKALA "// &
1623 : "feature construction. The smooth native-grid density is interpolated to "// &
1624 : "the atom-centered GAPW quadrature and all atomic grids are evaluated in "// &
1625 : "one model call. This single-rank diagnostic does not replace the active "// &
1626 : "XC energy or potential.", &
1627 : usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC T", &
1628 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1629 14663 : CALL section_add_keyword(section, keyword)
1630 14663 : CALL keyword_release(keyword)
1631 :
1632 : CALL keyword_create(keyword, __LOCATION__, &
1633 : name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS", &
1634 : description="Select which one-center hard-minus-soft fields enter the "// &
1635 : "atom-composite SKALA diagnostic. FULL combines rho, gradient, and tau; "// &
1636 : "RHO_GRAD and TAU isolate the corresponding reconstruction; SMOOTH "// &
1637 : "uses only interpolated smooth fields.", &
1638 : usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS FULL", &
1639 : enum_c_vals=s2a("FULL", "RHO_GRAD", "TAU", "SMOOTH"), &
1640 : enum_i_vals=[1, 2, 3, 4], &
1641 : enum_desc=s2a("Combine rho, gradient, and tau corrections", &
1642 : "Combine only rho and gradient corrections", &
1643 : "Combine only the tau correction", &
1644 : "Use only interpolated smooth fields"), &
1645 14663 : default_i_val=1)
1646 14663 : CALL section_add_keyword(section, keyword)
1647 14663 : CALL keyword_release(keyword)
1648 :
1649 : CALL keyword_create(keyword, __LOCATION__, &
1650 : name="NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP", &
1651 : description="Central finite-difference step used by the atom-composite "// &
1652 : "feature-VXC diagnostic.", &
1653 : usage="NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP 3.0E-3", &
1654 14663 : default_r_val=3.0E-3_dp)
1655 14663 : CALL section_add_keyword(section, keyword)
1656 14663 : CALL keyword_release(keyword)
1657 :
1658 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_ATOM_CHUNKS", &
1659 : description="Split the experimental CP2K-native SKALA GPW TorchScript "// &
1660 : "evaluation into contiguous atom blocks. MPI runs evaluate one atom block per "// &
1661 : "rank, while single-rank runs can still use atom subchunks to reduce peak CUDA "// &
1662 : "memory. Dynamic feature rows and VXC gradients are routed between their "// &
1663 : "local grid and atom-block owner ranks. This is enabled by default; set it to "// &
1664 : "false to retain the replicated global feature block. ATOM_COMPOSITE also "// &
1665 : "subchunks energy, VXC, force, and stress evaluations along independent atomic "// &
1666 : "blocks; COMMON_GRID analytical force and stress runs retain the full "// &
1667 : "differentiable tensor graph.", &
1668 : usage="NATIVE_GRID_ATOM_CHUNKS T", &
1669 14663 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1670 14663 : CALL section_add_keyword(section, keyword)
1671 14663 : CALL keyword_release(keyword)
1672 :
1673 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_ATOM_CHUNK_ROUTING", &
1674 : description="Compatibility alias for the routed experimental CP2K-native "// &
1675 : "SKALA GPW atom chunks. This implies NATIVE_GRID_ATOM_CHUNKS.", &
1676 : usage="NATIVE_GRID_ATOM_CHUNK_ROUTING T", &
1677 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1678 14663 : CALL section_add_keyword(section, keyword)
1679 14663 : CALL keyword_release(keyword)
1680 :
1681 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS", &
1682 : description="Maximum number of atom-grid rows evaluated by one TorchScript "// &
1683 : "call in the experimental CP2K-native SKALA GPW atom-chunk path. A positive "// &
1684 : "value splits each rank-local atom chunk into contiguous atom subchunks "// &
1685 : "whose padded Torch row count stays below the limit. Atomic blocks are not "// &
1686 : "divided, so one block can exceed the requested limit. Zero disables "// &
1687 : "subchunking; -1 selects an automatic padded-row cap.", &
1688 : usage="NATIVE_GRID_ATOM_CHUNK_MAX_ROWS 250000", &
1689 14663 : default_i_val=-1)
1690 14663 : CALL section_add_keyword(section, keyword)
1691 14663 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_DIAGNOSTICS", &
1694 : description="Print diagnostic integrals of the CP2K-native SKALA GPW feature "// &
1695 : "block, including electron count, spin moment, and summed grid weights.", &
1696 : usage="NATIVE_GRID_DIAGNOSTICS T", &
1697 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1698 14663 : CALL section_add_keyword(section, keyword)
1699 14663 : CALL keyword_release(keyword)
1700 :
1701 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULAR_VIRIAL", &
1702 : description="Print a molecular XC virial diagnostic computed from GauXC "// &
1703 : "nuclear gradients. This is not an analytical periodic stress tensor.", &
1704 : usage="MOLECULAR_VIRIAL T", &
1705 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1706 14663 : CALL section_add_keyword(section, keyword)
1707 14663 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULAR_VIRIAL_DEBUG", &
1710 : description="Check the GauXC molecular XC virial diagnostic against a "// &
1711 : "finite-difference affine scaling of the molecular coordinates.", &
1712 : usage="MOLECULAR_VIRIAL_DEBUG T", &
1713 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1714 14663 : CALL section_add_keyword(section, keyword)
1715 14663 : CALL keyword_release(keyword)
1716 :
1717 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULAR_VIRIAL_DEBUG_DX", &
1718 : description="Dimensionless finite-difference step for MOLECULAR_VIRIAL_DEBUG.", &
1719 : usage="MOLECULAR_VIRIAL_DEBUG_DX 1.0E-4", &
1720 14663 : default_r_val=1.0E-4_dp)
1721 14663 : CALL section_add_keyword(section, keyword)
1722 14663 : CALL keyword_release(keyword)
1723 :
1724 : CALL keyword_create(keyword, __LOCATION__, name="LB_EXECUTION_SPACE", &
1725 : description="Execution space for load balancer in GauXC", &
1726 : usage="LB_EXECUTION_SPACE host", &
1727 : enum_c_vals=s2a("HOST", "DEVICE"), &
1728 : enum_i_vals=[1, 2], &
1729 : enum_desc=s2a("Run on host (default)", &
1730 : "Run on device"), &
1731 14663 : default_i_val=1)
1732 14663 : CALL section_add_keyword(section, keyword)
1733 14663 : CALL keyword_release(keyword)
1734 :
1735 : CALL keyword_create(keyword, __LOCATION__, name="INT_EXECUTION_SPACE", &
1736 : description="Execution space for integrator in GauXC", &
1737 : usage="INT_EXECUTION_SPACE host", &
1738 : enum_c_vals=s2a("HOST", "DEVICE"), &
1739 : enum_i_vals=[1, 2], &
1740 : enum_desc=s2a("Run on host (default)", &
1741 : "Run on device"), &
1742 14663 : default_i_val=1)
1743 14663 : CALL section_add_keyword(section, keyword)
1744 14663 : CALL keyword_release(keyword)
1745 :
1746 : CALL keyword_create(keyword, __LOCATION__, name="LWD_KERNEL", &
1747 : description="Local work driver kernel used by the GauXC integrator. "// &
1748 : "AUTO uses SCHEME1-CUTLASS for device SKALA when GauXC provides it "// &
1749 : "and otherwise uses GauXC's default for the selected execution space. "// &
1750 : "DEFAULT always uses GauXC's default. "// &
1751 : "Device builds with CUTLASS support can use SCHEME1-CUTLASS to run "// &
1752 : "the grouped local potential update through CUTLASS.", &
1753 : usage="LWD_KERNEL AUTO", &
1754 14663 : default_c_val="AUTO")
1755 14663 : CALL section_add_keyword(section, keyword)
1756 14663 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="SKALA_RUNTIME", &
1759 : description="MPI communicator policy for GauXC Skala. AUTO uses "// &
1760 : "the force-evaluation communicator for closed-shell calculations and a "// &
1761 : "rank-local replicated runtime for open-shell calculations. MPI forces the "// &
1762 : "force-evaluation communicator. SELF forces the previous replicated mode.", &
1763 : usage="SKALA_RUNTIME AUTO", &
1764 : enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1765 : enum_i_vals=[1, 2, 3], &
1766 : enum_desc=s2a("Closed-shell MPI, open-shell replicated (default)", &
1767 : "Use the force-evaluation MPI communicator", &
1768 : "Use rank-local replicated GauXC runtimes"), &
1769 14663 : default_i_val=1)
1770 14663 : CALL section_add_keyword(section, keyword)
1771 14663 : CALL keyword_release(keyword)
1772 :
1773 : CALL keyword_create(keyword, __LOCATION__, name="MODEL_GRADIENT_RUNTIME", &
1774 : description="MPI communicator policy for GauXC Skala nuclear gradients. "// &
1775 : "AUTO uses distributed analytical gradients when the GauXC PR #222 fix is "// &
1776 : "verified and energy/VXC uses MPI; otherwise it retains rank-local gradients. "// &
1777 : "MPI requires verified support and an MPI energy/VXC runtime. SELF forces "// &
1778 : "rank-local gradients. AUTO never overrides SKALA_RUNTIME's open-shell safeguard.", &
1779 : usage="MODEL_GRADIENT_RUNTIME AUTO", &
1780 : enum_c_vals=s2a("AUTO", "MPI", "SELF"), &
1781 : enum_i_vals=[1, 2, 3], &
1782 : enum_desc=s2a("Use verified MPI gradients or safe replicated fallback (default)", &
1783 : "Use the force-evaluation MPI communicator when supported", &
1784 : "Use rank-local replicated gradient runtimes"), &
1785 14663 : default_i_val=1)
1786 14663 : CALL section_add_keyword(section, keyword)
1787 14663 : CALL keyword_release(keyword)
1788 :
1789 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NUMERICAL_GRADIENT", &
1790 : description="Force central finite differences for the GauXC molecular XC "// &
1791 : "nuclear gradient, using a displacement of 1.0E-4 bohr at fixed AO density. "// &
1792 : "Diagnostic option; costs six XC energy evaluations per atom. Does not "// &
1793 : "affect NATIVE_GRID or the CP2K one-center contribution.", &
1794 : usage="FORCE_NUMERICAL_GRADIENT T", &
1795 14663 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1796 14663 : CALL section_add_keyword(section, keyword)
1797 14663 : CALL keyword_release(keyword)
1798 :
1799 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_PATH", &
1800 : description="Optional path to an existing directory for GauXC HDF5 debug output. "// &
1801 : "If set, molecule and basis set data are written as separate HDF5 files.", &
1802 : usage="OUTPUT_PATH /path/to/output", &
1803 14663 : default_c_val="")
1804 14663 : CALL section_add_keyword(section, keyword)
1805 14663 : CALL keyword_release(keyword)
1806 :
1807 14663 : END SUBROUTINE create_gauxc_section
1808 :
1809 : ! **************************************************************************************************
1810 : !> \brief creates the input section for the xc part
1811 : !> \param section the section to create
1812 : !> \author fawzi
1813 : ! **************************************************************************************************
1814 11732 : SUBROUTINE create_xc_section(section)
1815 : TYPE(section_type), POINTER :: section
1816 :
1817 : INTEGER :: default_libxc_backend
1818 : TYPE(keyword_type), POINTER :: keyword
1819 : TYPE(section_type), POINTER :: subsection
1820 :
1821 11732 : CPASSERT(.NOT. ASSOCIATED(section))
1822 : CALL section_create(section, __LOCATION__, name="xc", &
1823 : description="Parameters needed for the calculation of the eXchange and Correlation potential", &
1824 11732 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
1825 :
1826 11732 : NULLIFY (subsection, keyword)
1827 :
1828 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
1829 : description="The cutoff on the density used by the xc calculation", &
1830 11732 : usage="density_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1831 11732 : CALL section_add_keyword(section, keyword)
1832 11732 : CALL keyword_release(keyword)
1833 :
1834 : CALL keyword_create(keyword, __LOCATION__, name="gradient_cutoff", &
1835 : description="The cutoff on the gradient of the density used by the "// &
1836 : "xc calculation", &
1837 11732 : usage="gradient_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1838 11732 : CALL section_add_keyword(section, keyword)
1839 11732 : CALL keyword_release(keyword)
1840 :
1841 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_SMOOTH_CUTOFF_RANGE", &
1842 : description="Parameter for the smoothing procedure in xc calculation", &
1843 11732 : usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp)
1844 11732 : CALL section_add_keyword(section, keyword)
1845 11732 : CALL keyword_release(keyword)
1846 :
1847 : CALL keyword_create(keyword, __LOCATION__, name="tau_cutoff", &
1848 : description="The cutoff on tau used by the xc calculation", &
1849 11732 : usage="tau_cutoff 1.e-11", default_r_val=1.0e-10_dp)
1850 11732 : CALL section_add_keyword(section, keyword)
1851 11732 : CALL keyword_release(keyword)
1852 :
1853 : ! The GPU backend is the default on builds with a device path; HOST is the
1854 : ! only option without one, and DEVICE aborts when no GPU is usable.
1855 : #if defined(__OFFLOAD) && !defined(__NO_OFFLOAD_LIBXC)
1856 : default_libxc_backend = do_libxc_gpu
1857 : #else
1858 11732 : default_libxc_backend = do_libxc_cpu
1859 : #endif
1860 : CALL keyword_create(keyword, __LOCATION__, name="LIBXC_GPU_BACKEND", &
1861 : description="Runtime device/host backend selection for LibXC. "// &
1862 : "DEVICE selects the GPU backend (the default on GPU "// &
1863 : "builds), HOST the CPU backend. DEVICE is an error "// &
1864 : "(abort) when no usable GPU is found at runtime; HOST "// &
1865 : "always runs.", &
1866 : usage="LIBXC_GPU_BACKEND HOST", &
1867 : default_i_val=default_libxc_backend, &
1868 : enum_i_vals=[do_libxc_gpu, do_libxc_cpu], &
1869 : enum_c_vals=s2a("DEVICE", "HOST"), &
1870 11732 : enum_desc=s2a("LibXC GPU backend", "LibXC CPU backend"))
1871 11732 : CALL section_add_keyword(section, keyword)
1872 11732 : CALL keyword_release(keyword)
1873 :
1874 : CALL section_create(subsection, __LOCATION__, name="xc_grid", & !FM to do
1875 : description="The xc parameters used when calculating the xc on the grid", &
1876 11732 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1877 : CALL keyword_create(keyword, __LOCATION__, name="xc_smooth_rho", &
1878 : description="The density smoothing used for the xc calculation", &
1879 : usage="xc_smooth_rho nn10", default_i_val=xc_rho_no_smooth, &
1880 : enum_c_vals=s2a("NONE", "NN50", "NN10", "SPLINE2", "NN6", "SPLINE3", "NN4"), &
1881 : enum_i_vals=[xc_rho_no_smooth, xc_rho_nn50, xc_rho_nn10, &
1882 : xc_rho_spline2_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, &
1883 11732 : xc_rho_spline3_smooth])
1884 11732 : CALL section_add_keyword(subsection, keyword)
1885 11732 : CALL keyword_release(keyword)
1886 :
1887 : CALL keyword_create(keyword, __LOCATION__, name="xc_deriv", &
1888 : description="The method used to compute the derivatives", &
1889 : usage="xc_deriv NN10_SMOOTH", default_i_val=xc_deriv_pw, &
1890 : enum_c_vals=s2a("PW", "SPLINE3", "SPLINE2", "NN50_SMOOTH", "NN10_SMOOTH", &
1891 : "SPLINE2_SMOOTH", "NN6_SMOOTH", "SPLINE3_SMOOTH", "NN4_SMOOTH", "COLLOCATE"), &
1892 : enum_i_vals=[xc_deriv_pw, xc_deriv_spline3, xc_deriv_spline2, &
1893 : xc_deriv_nn50_smooth, xc_deriv_nn10_smooth, xc_deriv_spline2_smooth, &
1894 : xc_deriv_spline2_smooth, xc_deriv_spline3_smooth, xc_deriv_spline3_smooth, &
1895 11732 : xc_deriv_collocate])
1896 11732 : CALL section_add_keyword(subsection, keyword)
1897 11732 : CALL keyword_release(keyword)
1898 :
1899 : CALL keyword_create(keyword, __LOCATION__, name="use_finer_grid", &
1900 : description="Uses a finer grid only to calculate the xc", &
1901 : usage="use_finer_grid", default_l_val=.FALSE., &
1902 11732 : lone_keyword_l_val=.TRUE.)
1903 11732 : CALL section_add_keyword(subsection, keyword)
1904 11732 : CALL keyword_release(keyword)
1905 :
1906 : CALL keyword_create(keyword, __LOCATION__, name="fine_grid_factor", &
1907 : description="Factor by which the XC grid cutoff is increased when USE_FINER_GRID is active. "// &
1908 : "This setting has no effect unless USE_FINER_GRID is enabled. The default of 4.0 preserves "// &
1909 : "the historical finer XC grid. Smaller factors can reduce the finer-grid cost, but should "// &
1910 : "be checked together with the regular MGRID cutoff convergence.", &
1911 : usage="FINE_GRID_FACTOR 4.0", default_r_val=4.0_dp, &
1912 23464 : variants=["FINE_XC_FACTOR"])
1913 11732 : CALL section_add_keyword(subsection, keyword)
1914 11732 : CALL keyword_release(keyword)
1915 :
1916 : CALL keyword_create(keyword, __LOCATION__, name="2ND_DERIV_ANALYTICAL", &
1917 : description="Use analytical formulas or finite differences for 2nd derivatives of XC", &
1918 : usage="2ND_DERIV_ANALYTICAL logical", default_l_val=.TRUE., &
1919 11732 : lone_keyword_l_val=.TRUE.)
1920 11732 : CALL section_add_keyword(section, keyword)
1921 11732 : CALL keyword_release(keyword)
1922 :
1923 : CALL keyword_create(keyword, __LOCATION__, name="3RD_DERIV_ANALYTICAL", &
1924 : description="Use analytical formulas or finite differences for 3rd derivatives of XC", &
1925 : usage="3RD_DERIV_ANALYTICAL logical", default_l_val=.FALSE., &
1926 11732 : lone_keyword_l_val=.TRUE.)
1927 11732 : CALL section_add_keyword(section, keyword)
1928 11732 : CALL keyword_release(keyword)
1929 :
1930 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
1931 : description="Step size in terms of the first order potential for the numerical "// &
1932 : "evaluation of XC derivatives", &
1933 11732 : usage="STEP_SIZE 1.0E-3", default_r_val=1e-3_dp)
1934 11732 : CALL section_add_keyword(section, keyword)
1935 11732 : CALL keyword_release(keyword)
1936 :
1937 : CALL keyword_create(keyword, __LOCATION__, name="NSTEPS", &
1938 : description="Number of steps to consider in each direction for the numerical "// &
1939 : "evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).", &
1940 11732 : usage="NSTEPS 4", default_i_val=3)
1941 11732 : CALL section_add_keyword(section, keyword)
1942 11732 : CALL keyword_release(keyword)
1943 :
1944 11732 : CALL section_add_subsection(section, subsection)
1945 11732 : CALL section_release(subsection)
1946 :
1947 11732 : CALL create_xc_fun_section(subsection)
1948 11732 : CALL section_add_subsection(section, subsection)
1949 11732 : CALL section_release(subsection)
1950 :
1951 11732 : CALL create_hfx_section(subsection)
1952 11732 : CALL section_add_subsection(section, subsection)
1953 11732 : CALL section_release(subsection)
1954 :
1955 11732 : CALL create_mp2_section(subsection)
1956 11732 : CALL section_add_subsection(section, subsection)
1957 11732 : CALL section_release(subsection)
1958 :
1959 11732 : CALL create_adiabatic_section(subsection)
1960 11732 : CALL section_add_subsection(section, subsection)
1961 11732 : CALL section_release(subsection)
1962 :
1963 11732 : CALL create_xc_potential_section(subsection)
1964 11732 : CALL section_add_subsection(section, subsection)
1965 11732 : CALL section_release(subsection)
1966 :
1967 11732 : CALL create_xc_kernel_section(subsection)
1968 11732 : CALL section_add_subsection(section, subsection)
1969 11732 : CALL section_release(subsection)
1970 :
1971 11732 : CALL create_hfx_kernel_section(subsection)
1972 11732 : CALL section_add_subsection(section, subsection)
1973 11732 : CALL section_release(subsection)
1974 :
1975 11732 : CALL create_vdw_potential_section(subsection)
1976 11732 : CALL section_add_subsection(section, subsection)
1977 11732 : CALL section_release(subsection)
1978 :
1979 11732 : CALL create_gcp_potential_section(subsection)
1980 11732 : CALL section_add_subsection(section, subsection)
1981 11732 : CALL section_release(subsection)
1982 :
1983 11732 : END SUBROUTINE create_xc_section
1984 :
1985 : ! **************************************************************************************************
1986 : !> \brief creates the section for adiabatic hybrid functionals
1987 : !> \param section ...
1988 : !> \author Manuel Guidon
1989 : ! **************************************************************************************************
1990 11732 : SUBROUTINE create_adiabatic_section(section)
1991 : TYPE(section_type), POINTER :: section
1992 :
1993 : TYPE(keyword_type), POINTER :: keyword
1994 :
1995 11732 : CPASSERT(.NOT. ASSOCIATED(section))
1996 : CALL section_create(section, __LOCATION__, name="ADIABATIC_RESCALING", &
1997 : description="Parameters for self interaction corrected hybrid functionals", &
1998 11732 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1999 11732 : NULLIFY (keyword)
2000 : CALL keyword_create( &
2001 : keyword, __LOCATION__, &
2002 : name="FUNCTIONAL_TYPE", &
2003 : description="Which Hybrid functional should be used. "// &
2004 : "(Has to be consistent with the definitions in XC and HF).", &
2005 : usage="FUNCTIONAL_TYPE MCY3", &
2006 : enum_c_vals=s2a("MCY3"), &
2007 : enum_i_vals=[do_adiabatic_hybrid_mcy3], &
2008 : enum_desc=s2a("Use MCY3 hybrid functional"), &
2009 11732 : default_i_val=do_adiabatic_hybrid_mcy3)
2010 11732 : CALL section_add_keyword(section, keyword)
2011 11732 : CALL keyword_release(keyword)
2012 :
2013 11732 : NULLIFY (keyword)
2014 : CALL keyword_create( &
2015 : keyword, __LOCATION__, &
2016 : name="LAMBDA", &
2017 : description="The point to be used along the adiabatic curve (0 < λ < 1)", &
2018 : usage="LAMBDA 0.71", &
2019 11732 : default_r_val=0.71_dp)
2020 11732 : CALL section_add_keyword(section, keyword)
2021 11732 : CALL keyword_release(keyword)
2022 :
2023 11732 : NULLIFY (keyword)
2024 : CALL keyword_create( &
2025 : keyword, __LOCATION__, &
2026 : name="OMEGA", &
2027 : description="Long-range parameter", &
2028 : usage="OMEGA 0.2", &
2029 11732 : default_r_val=0.2_dp)
2030 11732 : CALL section_add_keyword(section, keyword)
2031 11732 : CALL keyword_release(keyword)
2032 :
2033 11732 : NULLIFY (keyword)
2034 : CALL keyword_create( &
2035 : keyword, __LOCATION__, &
2036 : name="FUNCTIONAL_MODEL", &
2037 : description="Which model for the coupling constant integration should be used. ", &
2038 : usage="FUNCTIONAL_MODEL PADE", &
2039 : enum_c_vals=s2a("PADE"), &
2040 : enum_i_vals=[do_adiabatic_model_pade], &
2041 : enum_desc=s2a("Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)"), &
2042 11732 : default_i_val=do_adiabatic_model_pade)
2043 11732 : CALL section_add_keyword(section, keyword)
2044 11732 : CALL keyword_release(keyword)
2045 11732 : END SUBROUTINE create_adiabatic_section
2046 :
2047 : END MODULE input_cp2k_xc
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