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 Set disperson types for DFT calculations
10 : !> \author JGH (04.2014)
11 : ! **************************************************************************************************
12 : MODULE qs_dispersion_utils
13 :
14 : USE atomic_kind_types, ONLY: atomic_kind_type,&
15 : get_atomic_kind
16 : USE cp_log_handling, ONLY: cp_get_default_logger,&
17 : cp_logger_type
18 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
19 : cp_print_key_unit_nr
20 : USE input_constants, ONLY: &
21 : vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
22 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, xc_funct_b3lyp, xc_funct_blyp, xc_funct_bp, &
23 : xc_funct_no_shortcut, xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, &
24 : xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
25 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
26 : section_vals_type,&
27 : section_vals_val_get
28 : USE kinds, ONLY: default_string_length,&
29 : dp
30 : USE physcon, ONLY: bohr,&
31 : kjmol
32 : USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
33 : qs_dispersion_type
34 : USE qs_environment_types, ONLY: get_qs_env,&
35 : qs_environment_type
36 : USE qs_kind_types, ONLY: get_qs_kind,&
37 : qs_kind_type
38 : USE string_utilities, ONLY: lowercase,&
39 : uppercase
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 :
44 : PRIVATE
45 :
46 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
47 :
48 : PUBLIC :: qs_dispersion_env_set, qs_write_dispersion, &
49 : qs_scaling_dftd3, qs_scaling_dftd3bj
50 : PUBLIC :: cellhash, xc_functional_to_d_name, xc_functional_to_d4_name_int, xc_functional_detect_expanded
51 :
52 : ! **************************************************************************************************
53 : CONTAINS
54 : ! **************************************************************************************************
55 : !> \brief ...
56 : !> \param xc_functional_name ...
57 : !> \param d_functional_name ...
58 : ! **************************************************************************************************
59 86 : SUBROUTINE xc_functional_to_d_name(xc_functional_name, d_functional_name)
60 : CHARACTER(len=*), INTENT(IN) :: xc_functional_name
61 : CHARACTER(len=*), INTENT(OUT) :: d_functional_name
62 :
63 86 : IF (TRIM(ADJUSTL(xc_functional_name)) == "BP") THEN
64 12 : d_functional_name = "bp86"
65 : ELSE
66 74 : d_functional_name = TRIM(ADJUSTL(xc_functional_name))
67 74 : CALL lowercase(d_functional_name)
68 : END IF
69 :
70 86 : END SUBROUTINE xc_functional_to_d_name
71 :
72 : ! **************************************************************************************************
73 : !> \brief ...
74 : !> \param xc_functional_id ...
75 : !> \param xc_functional_name ...
76 : ! **************************************************************************************************
77 0 : SUBROUTINE xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
78 : INTEGER, INTENT(IN) :: xc_functional_id
79 : CHARACTER(len=*), INTENT(OUT) :: xc_functional_name
80 :
81 0 : SELECT CASE (xc_functional_id)
82 : CASE (xc_funct_pbe)
83 0 : xc_functional_name = "PBE"
84 : CASE (xc_funct_pbe0)
85 0 : xc_functional_name = "PBE0"
86 : CASE (xc_funct_b3lyp)
87 0 : xc_functional_name = "B3LYP"
88 : CASE (xc_funct_blyp)
89 0 : xc_functional_name = "BLYP"
90 : CASE (xc_funct_bp)
91 0 : xc_functional_name = "BP"
92 : CASE (xc_funct_tpss)
93 0 : xc_functional_name = "TPSS"
94 : CASE DEFAULT
95 0 : xc_functional_name = "NONE"
96 : END SELECT
97 :
98 0 : END SUBROUTINE xc_functional_to_d4_name_int
99 :
100 : ! **************************************************************************************************
101 : !> \brief ...
102 : !> \param xc_fun_section ...
103 : !> \param xc_functional_name ...
104 : ! **************************************************************************************************
105 6834 : SUBROUTINE xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
106 : TYPE(section_vals_type), POINTER :: xc_fun_section
107 : CHARACTER(len=*), INTENT(OUT) :: xc_functional_name
108 :
109 6834 : CHARACTER(len=20), ALLOCATABLE :: sub_names(:)
110 : INTEGER :: i, n_explicit
111 : LOGICAL :: has_becke88, has_lyp, has_mgga_c_r2scan, has_mgga_c_scan, has_mgga_x_r2scan, &
112 : has_mgga_x_scan, has_optx, has_p86c, has_pbe0_13, has_vwn, has_xalpha
113 : REAL(dp) :: scal_x_pbe
114 : TYPE(section_vals_type), POINTER :: sub_section
115 :
116 6834 : n_explicit = 0
117 6834 : has_becke88 = .FALSE.; has_lyp = .FALSE.; has_vwn = .FALSE.; has_p86c = .FALSE.
118 6834 : has_xalpha = .FALSE.; has_optx = .FALSE.; has_pbe0_13 = .FALSE.
119 6834 : has_mgga_c_r2scan = .FALSE.; has_mgga_x_r2scan = .FALSE.
120 6834 : has_mgga_c_scan = .FALSE.; has_mgga_x_scan = .FALSE.
121 :
122 20502 : ALLOCATE (sub_names(xc_fun_section%section%n_subsections))
123 :
124 4995654 : DO i = 1, xc_fun_section%section%n_subsections
125 4988820 : sub_section => xc_fun_section%subs_vals(i, 1)%section_vals
126 4995654 : IF (SIZE(sub_section%values, 2) > 0) THEN
127 7094 : n_explicit = n_explicit + 1
128 7094 : sub_names(n_explicit) = TRIM(ADJUSTL(sub_section%section%name))
129 526 : SELECT CASE (sub_names(n_explicit))
130 526 : CASE ("BECKE88"); has_becke88 = .TRUE.
131 514 : CASE ("LYP"); has_lyp = .TRUE.
132 32 : CASE ("VWN"); has_vwn = .TRUE.
133 14 : CASE ("P86C"); has_p86c = .TRUE.
134 62 : CASE ("XALPHA"); has_xalpha = .TRUE.
135 4 : CASE ("OPTX"); has_optx = .TRUE.
136 6 : CASE ("MGGA_C_R2SCAN"); has_mgga_c_r2scan = .TRUE.
137 6 : CASE ("MGGA_X_R2SCAN"); has_mgga_x_r2scan = .TRUE.
138 4 : CASE ("MGGA_C_SCAN"); has_mgga_c_scan = .TRUE.
139 4 : CASE ("MGGA_X_SCAN"); has_mgga_x_scan = .TRUE.
140 0 : CASE ("PBE0_1/3"); has_pbe0_13 = .TRUE.
141 : CASE ("PBE")
142 2690 : CALL section_vals_val_get(sub_section, "SCALE_X", r_val=scal_x_pbe)
143 7094 : IF (ABS(scal_x_pbe - 0.75_dp) < 0.01_dp) has_pbe0_13 = .TRUE.
144 : END SELECT
145 : END IF
146 : END DO
147 :
148 6834 : IF (has_becke88 .AND. has_lyp .AND. has_vwn .AND. has_xalpha) THEN
149 32 : xc_functional_name = "B3LYP"
150 6802 : ELSE IF (has_becke88 .AND. has_lyp) THEN
151 948 : xc_functional_name = MERGE("PBE0", "BLYP", has_pbe0_13)
152 6328 : ELSE IF (has_becke88 .AND. has_p86c) THEN
153 14 : xc_functional_name = "BP"
154 6314 : ELSE IF (has_optx .AND. has_lyp) THEN
155 4 : xc_functional_name = "OLYP"
156 6310 : ELSE IF (has_mgga_c_r2scan .AND. has_mgga_x_r2scan) THEN
157 6 : xc_functional_name = "R2SCAN"
158 6304 : ELSE IF (has_mgga_c_scan .AND. has_mgga_x_scan) THEN
159 4 : xc_functional_name = "SCAN"
160 6300 : ELSE IF (n_explicit == 1 .AND. has_pbe0_13) THEN
161 620 : xc_functional_name = "PBE0"
162 5680 : ELSE IF (n_explicit == 1) THEN
163 4938 : xc_functional_name = sub_names(1)
164 : ELSE
165 742 : xc_functional_name = "NONE"
166 : END IF
167 :
168 13668 : END SUBROUTINE xc_functional_detect_expanded
169 :
170 : !> \brief ...
171 : !> \param dispersion_env ...
172 : !> \param xc_section ...
173 : ! **************************************************************************************************
174 13668 : SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
175 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
176 : TYPE(section_vals_type), POINTER :: xc_section
177 :
178 : CHARACTER(len=60) :: xc_functional_name
179 : INTEGER :: xc_functional_id
180 : LOGICAL :: exfun, explicit
181 6834 : REAL(dp), POINTER :: params(:), scal(:)
182 : TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
183 : xc_fun_section
184 :
185 0 : CPASSERT(ASSOCIATED(dispersion_env))
186 :
187 : ! set general defaults
188 6834 : dispersion_env%doabc = .FALSE.
189 6834 : dispersion_env%c9cnst = .FALSE.
190 6834 : dispersion_env%lrc = .FALSE.
191 6834 : dispersion_env%srb = .FALSE.
192 6834 : dispersion_env%verbose = .FALSE.
193 6834 : dispersion_env%nd3_exclude_pair = 0
194 6834 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
195 6834 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
196 6834 : dispersion_env%d3_exclude_pair)
197 6834 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, dispersion_env%d2y_dx2)
198 6834 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
199 6834 : NULLIFY (dispersion_env%dftd_section)
200 6834 : NULLIFY (vdw_section, xc_fun_section)
201 6834 : vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
202 6834 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
203 6834 : CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_functional_id)
204 6834 : IF (xc_functional_id == xc_funct_no_shortcut .OR. xc_functional_id == xc_none) THEN
205 6834 : CALL xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
206 : ELSE
207 0 : CALL xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
208 : END IF
209 6834 : CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
210 6834 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
211 232 : NULLIFY (pp_section)
212 232 : pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
213 232 : CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
214 232 : CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
215 232 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
216 : ! functional parameters for Grimme D2 type
217 34 : CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
218 34 : CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
219 34 : IF (.NOT. explicit) THEN
220 22 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
221 22 : IF (.NOT. exfun) THEN
222 12 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
223 12 : IF (dispersion_env%ref_functional == "none") THEN
224 : CALL cp_abort(__LOCATION__, &
225 : "D2 vdW: XC_FUNCTIONAL not supported. "// &
226 : "Set REFERENCE_FUNCTIONAL explicitly. "// &
227 : "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
228 0 : "for a full list of supported functionals")
229 : END IF
230 : ELSE
231 : CALL section_vals_val_get(vdw_section, &
232 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
233 10 : c_val=dispersion_env%ref_functional)
234 : END IF
235 22 : CALL qs_scaling_dftd2(dispersion_env%scaling, dispersion_env%ref_functional)
236 : ELSE
237 12 : CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
238 : END IF
239 : ELSE
240 198 : dispersion_env%exp_pre = 0._dp
241 198 : dispersion_env%scaling = 0._dp
242 : END IF
243 232 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
244 : dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
245 : ! functional parameters for Grimme DFT-D3 type
246 154 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
247 154 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
248 154 : CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
249 154 : CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
250 154 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
251 154 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
252 1386 : dispersion_env%srb_params(1:4) = params(1:4)
253 : ! KG corrections
254 154 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
255 154 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
256 154 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
257 80 : CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
258 74 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
259 74 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
260 : END IF
261 154 : IF (.NOT. explicit) THEN
262 142 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
263 142 : IF (.NOT. exfun) THEN
264 54 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
265 54 : IF (dispersion_env%ref_functional == "none") THEN
266 : CALL cp_abort(__LOCATION__, &
267 : "D3 vdW: XC_FUNCTIONAL not supported. "// &
268 : "Set REFERENCE_FUNCTIONAL explicitly. "// &
269 : "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
270 0 : "list of supported functionals")
271 : END IF
272 : ELSE
273 : CALL section_vals_val_get(vdw_section, &
274 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
275 88 : c_val=dispersion_env%ref_functional)
276 : END IF
277 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
278 142 : l_val=dispersion_env%d3_reference_code)
279 142 : IF (.NOT. dispersion_env%d3_reference_code) THEN
280 92 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
281 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
282 56 : dispersion_env%ref_functional)
283 36 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
284 : CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
285 36 : dispersion_env%a2, dispersion_env%ref_functional)
286 : END IF
287 : END IF
288 : ELSE
289 12 : dispersion_env%d3_scaling_explicit = .TRUE.
290 12 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
291 12 : IF (.NOT. exfun) THEN
292 6 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
293 6 : IF (dispersion_env%ref_functional == "none") THEN
294 0 : dispersion_env%ref_functional = ""
295 : END IF
296 : ELSE
297 : CALL section_vals_val_get(vdw_section, &
298 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
299 6 : c_val=dispersion_env%ref_functional)
300 : END IF
301 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
302 12 : l_val=dispersion_env%d3_reference_code)
303 12 : IF (.NOT. dispersion_env%d3_reference_code) THEN
304 10 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
305 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
306 4 : dispersion_env%ref_functional)
307 6 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
308 : CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
309 6 : dispersion_env%a2, dispersion_env%ref_functional)
310 : END IF
311 : END IF
312 12 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
313 4 : CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
314 4 : dispersion_env%s6 = scal(1)
315 4 : dispersion_env%sr6 = scal(2)
316 4 : dispersion_env%s8 = scal(3)
317 4 : dispersion_env%a1 = 0.0_dp
318 4 : dispersion_env%a2 = 0.0_dp
319 8 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
320 8 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
321 8 : dispersion_env%s6 = scal(1)
322 8 : dispersion_env%a1 = scal(2)
323 8 : dispersion_env%s8 = scal(3)
324 8 : dispersion_env%a2 = scal(4)
325 8 : dispersion_env%sr6 = 0.0_dp
326 : END IF
327 : END IF
328 : ELSE
329 78 : dispersion_env%s6 = 0._dp
330 78 : dispersion_env%sr6 = 0._dp
331 78 : dispersion_env%s8 = 0._dp
332 78 : dispersion_env%s9 = 0._dp
333 78 : dispersion_env%a1 = 0._dp
334 78 : dispersion_env%a2 = 0._dp
335 78 : dispersion_env%eps_cn = 0._dp
336 : END IF
337 232 : IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
338 44 : CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
339 44 : IF (.NOT. explicit) THEN
340 44 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
341 44 : IF (.NOT. exfun) THEN
342 14 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
343 : ELSE
344 : CALL section_vals_val_get(vdw_section, &
345 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
346 30 : c_val=dispersion_env%ref_functional)
347 : END IF
348 44 : IF (TRIM(ADJUSTL(dispersion_env%ref_functional)) == "none") THEN
349 0 : CPABORT("D4: XC_FUNCTIONAL not supported. Set REFERENCE_FUNCTIONAL explicitly.")
350 : END IF
351 : ELSE
352 0 : CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
353 0 : dispersion_env%s6 = scal(1)
354 0 : dispersion_env%a1 = scal(2)
355 0 : dispersion_env%s8 = scal(3)
356 0 : dispersion_env%a2 = scal(4)
357 0 : dispersion_env%sr6 = 0.0_dp
358 0 : dispersion_env%ref_functional = "none"
359 : END IF
360 44 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
361 : CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
362 44 : l_val=dispersion_env%d4_reference_code)
363 44 : CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
364 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
365 44 : l_val=dispersion_env%d3_reference_code)
366 44 : CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
367 : CALL section_vals_val_get(pp_section, "D4_CUTOFF_WIDTH", &
368 44 : r_val=dispersion_env%d4_cutoff_width)
369 : CALL section_vals_val_get(pp_section, "D4_3B_CUTOFF_WIDTH", &
370 44 : r_val=dispersion_env%d4_3b_cutoff_width)
371 44 : CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
372 44 : CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
373 : !C9 term default=T for D4
374 44 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
375 44 : IF (exfun) THEN
376 8 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
377 : ELSE
378 36 : dispersion_env%doabc = .TRUE.
379 : END IF
380 : END IF
381 232 : CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
382 : CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
383 232 : c_val=dispersion_env%parameter_file_name)
384 : ! set DFTD section for output handling
385 232 : dispersion_env%dftd_section => pp_section
386 6602 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
387 50 : NULLIFY (nl_section)
388 50 : nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
389 50 : CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
390 : CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
391 50 : c_val=dispersion_env%kernel_file_name)
392 50 : CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
393 50 : CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
394 50 : CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
395 50 : CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
396 50 : dispersion_env%b_value = params(1)
397 50 : dispersion_env%c_value = params(2)
398 : END IF
399 6834 : END SUBROUTINE qs_dispersion_env_set
400 :
401 : ! **************************************************************************************************
402 : !> \brief ...
403 : !> \param qs_env ...
404 : !> \param dispersion_env ...
405 : !> \param ounit ...
406 : ! **************************************************************************************************
407 7854 : SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
408 : TYPE(qs_environment_type), POINTER :: qs_env
409 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
410 : INTEGER, INTENT(in), OPTIONAL :: ounit
411 :
412 : CHARACTER(LEN=2) :: symbol
413 : INTEGER :: i, ikind, nkind, output_unit
414 7854 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
415 : TYPE(cp_logger_type), POINTER :: logger
416 : TYPE(qs_atom_dispersion_type), POINTER :: disp
417 7854 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
418 : TYPE(section_vals_type), POINTER :: dft_section
419 :
420 7854 : IF (PRESENT(ounit)) THEN
421 0 : output_unit = ounit
422 : ELSE
423 7854 : NULLIFY (logger)
424 7854 : logger => cp_get_default_logger()
425 :
426 7854 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
427 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
428 7854 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
429 : END IF
430 :
431 7854 : IF (output_unit > 0) THEN
432 : ! vdW type specific output
433 1654 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
434 134 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
435 : ! Pair potentials
436 134 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
437 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
438 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
439 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
440 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
441 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
442 15 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
443 15 : nkind = SIZE(atomic_kind_set)
444 40 : DO ikind = 1, nkind
445 25 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
446 25 : CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
447 40 : IF (disp%defined) THEN
448 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
449 : "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
450 25 : symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
451 : ELSE
452 0 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
453 : END IF
454 : END DO
455 119 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
456 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
457 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
458 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
459 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
460 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
461 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
462 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
463 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
464 26 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
465 0 : DO i = 1, dispersion_env%nd3_exclude_pair
466 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
467 0 : dispersion_env%d3_exclude_pair(i, :)
468 : END DO
469 : END IF
470 93 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
471 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
472 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
473 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
474 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
475 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
476 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
477 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
478 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
479 74 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
480 74 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
481 0 : DO i = 1, dispersion_env%nd3_exclude_pair
482 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
483 0 : dispersion_env%d3_exclude_pair(i, :)
484 : END DO
485 : END IF
486 19 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
487 19 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4 (Version 4.2)')")
488 19 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
489 19 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
490 19 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
491 19 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
492 : END IF
493 1520 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
494 13 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
495 : WRITE (output_unit, &
496 13 : fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
497 : WRITE (output_unit, &
498 13 : fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
499 : WRITE (output_unit, &
500 13 : fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
501 : WRITE (output_unit, &
502 13 : fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
503 13 : SELECT CASE (dispersion_env%nl_type)
504 : CASE DEFAULT
505 : ! unknown functional
506 0 : CPABORT("Unknown vdW nonlocal functional")
507 : CASE (vdw_nl_DRSLL)
508 : WRITE (output_unit, &
509 8 : fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
510 : CASE (vdw_nl_LMKLL)
511 : WRITE (output_unit, &
512 3 : fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
513 : CASE (vdw_nl_RVV10)
514 : WRITE (output_unit, &
515 13 : fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
516 : END SELECT
517 13 : IF (dispersion_env%verbose) THEN
518 : WRITE (output_unit, &
519 12 : fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
520 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
521 12 : dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
522 12 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
523 252 : WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
524 : WRITE (output_unit, &
525 : fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
526 12 : dispersion_env%pw_cutoff
527 : END IF
528 : END IF
529 : END IF
530 7854 : IF (.NOT. PRESENT(ounit)) THEN
531 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
532 7854 : "PRINT%DFT_CONTROL_PARAMETERS")
533 : END IF
534 :
535 7854 : END SUBROUTINE qs_write_dispersion
536 :
537 : ! **************************************************************************************************
538 : !> \brief ...
539 : !> \param scaling ...
540 : !> \param ref_functional ...
541 : ! **************************************************************************************************
542 22 : SUBROUTINE qs_scaling_dftd2(scaling, ref_functional)
543 : REAL(KIND=dp), INTENT(inout) :: scaling
544 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
545 :
546 : CHARACTER(LEN=default_string_length) :: functional
547 :
548 22 : functional = ref_functional
549 22 : CALL uppercase(functional)
550 22 : SELECT CASE (TRIM(functional))
551 : CASE DEFAULT
552 : ! unknown functional
553 0 : CPABORT("No DFT-D2 s6 value available for this functional:"//TRIM(functional))
554 : CASE ("BLYP")
555 6 : scaling = 1.20_dp
556 : CASE ("B3LYP")
557 2 : scaling = 1.05_dp
558 : CASE ("TPSS")
559 2 : scaling = 1.00_dp
560 : CASE ("PBE")
561 8 : scaling = 0.75_dp
562 : CASE ("PBE0")
563 2 : scaling = 0.6_dp
564 : CASE ("B2PLYP")
565 0 : scaling = 0.55_dp
566 : CASE ("BP86")
567 2 : scaling = 1.05_dp
568 : CASE ("B97")
569 22 : scaling = 1.25_dp
570 : END SELECT
571 :
572 22 : END SUBROUTINE qs_scaling_dftd2
573 :
574 : ! **************************************************************************************************
575 : !> \brief ...
576 : !> \param s6 ...
577 : !> \param sr6 ...
578 : !> \param s8 ...
579 : !> \param ref_functional ...
580 : ! **************************************************************************************************
581 60 : SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, ref_functional)
582 :
583 : REAL(KIND=dp), INTENT(inout) :: s6, sr6, s8
584 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
585 :
586 : CHARACTER(LEN=default_string_length) :: functional
587 :
588 60 : functional = ref_functional
589 60 : CALL uppercase(functional)
590 : ! values for different functionals from:
591 : ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping
592 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
593 : ! alternatively see the parameter file for the s-dftd3 program:
594 : ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
595 60 : SELECT CASE (TRIM(functional))
596 : CASE DEFAULT
597 0 : CPABORT("No DFT-D3 values available for this functional:"//TRIM(ref_functional))
598 : CASE ("B1B95")
599 0 : s6 = 1.000_dp
600 0 : sr6 = 1.613_dp
601 0 : s8 = 1.868_dp
602 : CASE ("B2GPPLYP")
603 : ! L. Goerigk and S. Grimme
604 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
605 0 : s6 = 0.56_dp
606 0 : sr6 = 1.586_dp
607 0 : s8 = 0.760_dp
608 : CASE ("B2PLYP")
609 : ! L. Goerigk and S. Grimme
610 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
611 2 : s6 = 0.64_dp
612 2 : sr6 = 1.427_dp
613 2 : s8 = 1.022_dp
614 : CASE ("DSD-BLYP")
615 : ! L. Goerigk and S. Grimme
616 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
617 0 : s6 = 0.50_dp
618 0 : sr6 = 1.569_dp
619 0 : s8 = 0.705_dp
620 : CASE ("B3LYP")
621 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
622 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
623 2 : s6 = 1.000_dp
624 2 : sr6 = 1.261_dp
625 2 : s8 = 1.703_dp
626 : CASE ("B97-D")
627 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
628 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
629 0 : s6 = 1.000_dp
630 0 : sr6 = 0.892_dp
631 0 : s8 = 0.909_dp
632 : CASE ("BHLYP")
633 0 : s6 = 1.000_dp
634 0 : sr6 = 1.370_dp
635 0 : s8 = 1.442_dp
636 : CASE ("BLYP")
637 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
638 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
639 4 : s6 = 1.000_dp
640 4 : sr6 = 1.094_dp
641 4 : s8 = 1.682_dp
642 : CASE ("BP86")
643 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
644 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
645 2 : s6 = 1.000_dp
646 2 : sr6 = 1.139_dp
647 2 : s8 = 1.683_dp
648 : CASE ("BPBE")
649 0 : s6 = 1.000_dp
650 0 : sr6 = 1.087_dp
651 0 : s8 = 2.033_dp
652 : CASE ("MPWLYP")
653 0 : s6 = 1.000_dp
654 0 : sr6 = 1.239_dp
655 0 : s8 = 1.098_dp
656 : CASE ("PBE")
657 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
658 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
659 46 : s6 = 1.000_dp
660 46 : sr6 = 1.217_dp
661 46 : s8 = 0.722_dp
662 : CASE ("PBEHPBE")
663 0 : s6 = 1.000_dp
664 0 : sr6 = 1.5703_dp
665 0 : s8 = 1.4010_dp
666 : CASE ("PBE0")
667 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
668 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
669 2 : s6 = 1.000_dp
670 2 : sr6 = 1.287_dp
671 2 : s8 = 0.928_dp
672 : CASE ("PW6B95")
673 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
674 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
675 0 : s6 = 1.000_dp
676 0 : sr6 = 1.532_dp
677 0 : s8 = 0.862_dp
678 : CASE ("PWB6K")
679 0 : s6 = 1.000_dp
680 0 : sr6 = 1.660_dp
681 0 : s8 = 0.550_dp
682 : CASE ("REVPBE")
683 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
684 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
685 0 : s6 = 1.000_dp
686 0 : sr6 = 0.923_dp
687 0 : s8 = 1.010_dp
688 : CASE ("RPBE")
689 0 : s6 = 1.000_dp
690 0 : sr6 = 0.872_dp
691 0 : s8 = 0.514_dp
692 : CASE ("TPSS")
693 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
694 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
695 2 : s6 = 1.000_dp
696 2 : sr6 = 1.166_dp
697 2 : s8 = 1.105_dp
698 : CASE ("TPSS0")
699 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
700 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
701 0 : s6 = 1.000_dp
702 0 : sr6 = 1.252_dp
703 0 : s8 = 1.242_dp
704 : CASE ("TPSSH")
705 0 : s6 = 1.000_dp
706 0 : sr6 = 1.223_dp
707 0 : s8 = 1.219_dp
708 : CASE ("B1LYP")
709 0 : s6 = 1.000_dp
710 0 : sr6 = 1.3725_dp
711 0 : s8 = 1.9467_dp
712 : CASE ("B1P86")
713 0 : s6 = 1.000_dp
714 0 : sr6 = 1.1815_dp
715 0 : s8 = 1.1209_dp
716 : CASE ("B3P86")
717 0 : s6 = 1.000_dp
718 0 : sr6 = 1.1897_dp
719 0 : s8 = 1.1961_dp
720 : CASE ("B3PW91")
721 0 : s6 = 1.000_dp
722 0 : sr6 = 1.176_dp
723 0 : s8 = 1.775_dp
724 : CASE ("BMK")
725 0 : s6 = 1.000_dp
726 0 : sr6 = 1.931_dp
727 0 : s8 = 2.168_dp
728 : CASE ("CAMB3LYP")
729 0 : s6 = 1.000_dp
730 0 : sr6 = 1.378_dp
731 0 : s8 = 1.217_dp
732 : CASE ("LCWPBE")
733 0 : s6 = 1.000_dp
734 0 : sr6 = 1.355_dp
735 0 : s8 = 1.279_dp
736 : CASE ("M052X")
737 0 : s6 = 1.000_dp
738 0 : sr6 = 1.417_dp
739 0 : s8 = 0.000_dp
740 : CASE ("M05")
741 0 : s6 = 1.000_dp
742 0 : sr6 = 1.373_dp
743 0 : s8 = 0.595_dp
744 : CASE ("M062X")
745 0 : s6 = 1.000_dp
746 0 : sr6 = 1.619_dp
747 0 : s8 = 0.000_dp
748 : CASE ("M06HF")
749 0 : s6 = 1.000_dp
750 0 : sr6 = 1.446_dp
751 0 : s8 = 0.000_dp
752 : CASE ("M06L")
753 0 : s6 = 1.000_dp
754 0 : sr6 = 1.581_dp
755 0 : s8 = 0.000_dp
756 : CASE ("M06N")
757 0 : s6 = 1.000_dp
758 0 : sr6 = 1.325_dp
759 0 : s8 = 0.000_dp
760 : CASE ("HCTH120")
761 0 : s6 = 1.000_dp
762 0 : sr6 = 1.221_dp
763 0 : s8 = 1.206_dp
764 : CASE ("HCTH407")
765 0 : s6 = 1.000_dp
766 0 : sr6 = 4.0426_dp
767 0 : s8 = 2.7694_dp
768 : CASE ("MPW2PLYP")
769 0 : s6 = 1.000_dp
770 0 : sr6 = 1.5527_dp
771 0 : s8 = 0.7529_dp
772 : CASE ("PKZB")
773 0 : s6 = 1.000_dp
774 0 : sr6 = 0.6327_dp
775 0 : s8 = 0.000_dp
776 : CASE ("PTPSS")
777 0 : s6 = 0.750_dp
778 0 : sr6 = 1.541_dp
779 0 : s8 = 0.879_dp
780 : CASE ("PWPB95")
781 0 : s6 = 0.820_dp
782 0 : sr6 = 1.557_dp
783 0 : s8 = 0.705_dp
784 : CASE ("OLYP")
785 0 : s6 = 1.000_dp
786 0 : sr6 = 0.806_dp
787 0 : s8 = 1.764_dp
788 : CASE ("OPBE")
789 0 : s6 = 1.000_dp
790 0 : sr6 = 0.837_dp
791 0 : s8 = 2.055_dp
792 : CASE ("OTPSS")
793 0 : s6 = 1.000_dp
794 0 : sr6 = 1.128_dp
795 0 : s8 = 1.494_dp
796 : CASE ("PBE1KCIS")
797 0 : s6 = 1.000_dp
798 0 : sr6 = 3.6355_dp
799 0 : s8 = 1.7934_dp
800 : CASE ("PBE38")
801 0 : s6 = 1.000_dp
802 0 : sr6 = 1.333_dp
803 0 : s8 = 0.998_dp
804 : CASE ("PBEH1PBE")
805 0 : s6 = 1.000_dp
806 0 : sr6 = 1.3719_dp
807 0 : s8 = 1.0430_dp
808 : CASE ("PBESOL")
809 0 : s6 = 1.000_dp
810 0 : sr6 = 1.345_dp
811 0 : s8 = 0.612_dp
812 : CASE ("REVSSB")
813 0 : s6 = 1.000_dp
814 0 : sr6 = 1.221_dp
815 0 : s8 = 0.560_dp
816 : CASE ("REVTPSS")
817 0 : s6 = 1.000_dp
818 0 : sr6 = 1.3491_dp
819 0 : s8 = 1.3666_dp
820 : CASE ("SSB")
821 0 : s6 = 1.000_dp
822 0 : sr6 = 1.215_dp
823 0 : s8 = 0.663_dp
824 : CASE ("B97-1")
825 0 : s6 = 1.000_dp
826 0 : sr6 = 3.7924_dp
827 0 : s8 = 1.6418_dp
828 : CASE ("B97-2")
829 0 : s6 = 1.000_dp
830 0 : sr6 = 1.7066_dp
831 0 : s8 = 2.4661_dp
832 : CASE ("B98")
833 0 : s6 = 1.000_dp
834 0 : sr6 = 2.6895_dp
835 0 : s8 = 1.9078_dp
836 : CASE ("BOP")
837 0 : s6 = 1.000_dp
838 0 : sr6 = 0.929_dp
839 0 : s8 = 1.975_dp
840 : CASE ("HISS")
841 0 : s6 = 1.000_dp
842 0 : sr6 = 1.3338_dp
843 0 : s8 = 0.7615_dp
844 : CASE ("HSE03")
845 0 : s6 = 1.000_dp
846 0 : sr6 = 1.3944_dp
847 0 : s8 = 1.0156_dp
848 : CASE ("HSE06")
849 0 : s6 = 1.000_dp
850 0 : sr6 = 1.129_dp
851 0 : s8 = 0.109_dp
852 : CASE ("M08HX")
853 0 : s6 = 1.000_dp
854 0 : sr6 = 1.6247_dp
855 0 : s8 = 0.000_dp
856 : CASE ("MN15L")
857 0 : s6 = 1.000_dp
858 0 : sr6 = 3.3388_dp
859 0 : s8 = 0.000_dp
860 : CASE ("MPWPW91")
861 0 : s6 = 1.0000_dp
862 0 : sr6 = 1.3725_dp
863 0 : s8 = 1.9467_dp
864 : CASE ("MPW1B95")
865 0 : s6 = 1.000_dp
866 0 : sr6 = 1.605_dp
867 0 : s8 = 1.118_dp
868 : CASE ("MPW1KCIS")
869 0 : s6 = 1.000_dp
870 0 : sr6 = 1.7231_dp
871 0 : s8 = 2.2917_dp
872 : CASE ("MPW1LYP")
873 0 : s6 = 1.000_dp
874 0 : sr6 = 2.0512_dp
875 0 : s8 = 1.9529_dp
876 : CASE ("MPW1PW91")
877 0 : s6 = 1.000_dp
878 0 : sr6 = 1.2892_dp
879 0 : s8 = 1.4758_dp
880 : CASE ("MPWB1K")
881 0 : s6 = 1.000_dp
882 0 : sr6 = 1.671_dp
883 0 : s8 = 1.061_dp
884 : CASE ("MPWKCIS1K")
885 0 : s6 = 1.000_dp
886 0 : sr6 = 1.4853_dp
887 0 : s8 = 1.7553_dp
888 : CASE ("O3LYP")
889 0 : s6 = 1.000_dp
890 0 : sr6 = 1.4060_dp
891 0 : s8 = 1.8058_dp
892 : CASE ("PW1PW")
893 0 : s6 = 1.000_dp
894 0 : sr6 = 1.4968_dp
895 0 : s8 = 1.1786_dp
896 : CASE ("PW91P86")
897 0 : s6 = 1.0000_dp
898 0 : sr6 = 2.1040_dp
899 0 : s8 = 0.8747_dp
900 : CASE ("REVPBE0")
901 0 : s6 = 1.000_dp
902 0 : sr6 = 0.949_dp
903 0 : s8 = 0.792_dp
904 : CASE ("REVPBE38")
905 0 : s6 = 1.000_dp
906 0 : sr6 = 1.021_dp
907 0 : s8 = 0.862_dp
908 : CASE ("REVTPSSH")
909 0 : s6 = 1.000_dp
910 0 : sr6 = 1.3224_dp
911 0 : s8 = 1.2504_dp
912 : CASE ("REVTPSS0")
913 0 : s6 = 1.000_dp
914 0 : sr6 = 1.2881_dp
915 0 : s8 = 1.0649_dp
916 : CASE ("TPSS1KCIS")
917 0 : s6 = 1.000_dp
918 0 : sr6 = 1.7729_dp
919 0 : s8 = 2.0902_dp
920 : CASE ("THCTHHYB")
921 0 : s6 = 1.000_dp
922 0 : sr6 = 1.5001_dp
923 0 : s8 = 1.6302_dp
924 : CASE ("RPW86PBE")
925 0 : s6 = 1.000_dp
926 0 : sr6 = 1.224_dp
927 0 : s8 = 0.901_dp
928 : CASE ("SCAN")
929 0 : s6 = 1.000_dp
930 0 : sr6 = 1.324_dp
931 0 : s8 = 0.000_dp
932 : CASE ("THCTH")
933 0 : s6 = 1.000_dp
934 0 : sr6 = 0.932_dp
935 0 : s8 = 0.5662_dp
936 : CASE ("XLYP")
937 0 : s6 = 1.0000_dp
938 0 : sr6 = 0.9384_dp
939 0 : s8 = 0.7447_dp
940 : CASE ("X3LYP")
941 0 : s6 = 1.000_dp
942 0 : sr6 = 1.0000_dp
943 60 : s8 = 0.2990_dp
944 : END SELECT
945 :
946 60 : END SUBROUTINE qs_scaling_dftd3
947 :
948 : ! **************************************************************************************************
949 : !> \brief ...
950 : !> \param s6 ...
951 : !> \param a1 ...
952 : !> \param s8 ...
953 : !> \param a2 ...
954 : !> \param ref_functional ...
955 : ! **************************************************************************************************
956 42 : SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
957 : REAL(KIND=dp), INTENT(inout) :: s6, a1, s8, a2
958 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
959 :
960 : CHARACTER(LEN=default_string_length) :: functional
961 :
962 42 : functional = ref_functional
963 42 : CALL uppercase(functional)
964 :
965 : ! values for different functionals from:
966 : ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/bj_damping
967 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
968 : ! alternatively see the parameter file for the s-dftd3 program:
969 : ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
970 42 : SELECT CASE (TRIM(functional))
971 : CASE DEFAULT
972 0 : CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
973 : CASE ("B1B95")
974 0 : s6 = 1.0000_dp
975 0 : a1 = 0.2092_dp
976 0 : s8 = 1.4507_dp
977 0 : a2 = 5.5545_dp
978 : CASE ("B2GPPLYP")
979 0 : s6 = 0.5600_dp
980 0 : a1 = 0.0000_dp
981 0 : s8 = 0.2597_dp
982 0 : a2 = 6.3332_dp
983 : CASE ("B3PW91")
984 0 : s6 = 1.0000_dp
985 0 : a1 = 0.4312_dp
986 0 : s8 = 2.8524_dp
987 0 : a2 = 4.4693_dp
988 : CASE ("BHLYP")
989 0 : s6 = 1.0000_dp
990 0 : a1 = 0.2793_dp
991 0 : s8 = 1.0354_dp
992 0 : a2 = 4.9615_dp
993 : CASE ("BMK")
994 0 : s6 = 1.0000_dp
995 0 : a1 = 0.1940_dp
996 0 : s8 = 2.0860_dp
997 0 : a2 = 5.9197_dp
998 : CASE ("BOP")
999 0 : s6 = 1.0000_dp
1000 0 : a1 = 0.4870_dp
1001 0 : s8 = 3.2950_dp
1002 0 : a2 = 3.5043_dp
1003 : CASE ("BPBE")
1004 0 : s6 = 1.0000_dp
1005 0 : a1 = 0.4567_dp
1006 0 : s8 = 4.0728_dp
1007 0 : a2 = 4.3908_dp
1008 : CASE ("B97-3C")
1009 4 : s6 = 1.0000_dp
1010 4 : a1 = 0.3700_dp
1011 4 : s8 = 1.5000_dp
1012 4 : a2 = 4.1000_dp
1013 : CASE ("CAMB3LYP")
1014 0 : s6 = 1.0000_dp
1015 0 : a1 = 0.3708_dp
1016 0 : s8 = 2.0674_dp
1017 0 : a2 = 5.4743_dp
1018 : CASE ("DSDBLYP")
1019 0 : s6 = 0.5000_dp
1020 0 : a1 = 0.0000_dp
1021 0 : s8 = 0.2130_dp
1022 0 : a2 = 6.0519_dp
1023 : CASE ("DSDPBEP86")
1024 0 : s6 = 0.4180_dp
1025 0 : a1 = 0.0000_dp
1026 0 : s8 = 0.0000_dp
1027 0 : a2 = 5.6500_dp
1028 : CASE ("DSDPBEB95")
1029 0 : s6 = 0.6100_dp
1030 0 : a1 = 0.0000_dp
1031 0 : s8 = 0.0000_dp
1032 0 : a2 = 6.2000_dp
1033 : CASE ("LCWPBE")
1034 0 : s6 = 1.0000_dp
1035 0 : a1 = 0.3919_dp
1036 0 : s8 = 1.8541_dp
1037 0 : a2 = 5.0897_dp
1038 : CASE ("LCWHPBE")
1039 0 : s6 = 1.0000_dp
1040 0 : a1 = 0.2746_dp
1041 0 : s8 = 1.1908_dp
1042 0 : a2 = 5.3157_dp
1043 : CASE ("MPW1B95")
1044 0 : s6 = 1.0000_dp
1045 0 : a1 = 0.1955_dp
1046 0 : s8 = 1.0508_dp
1047 0 : a2 = 6.4177_dp
1048 : CASE ("MPW2PLYP")
1049 0 : s6 = 0.6600_dp
1050 0 : a1 = 0.4105_dp
1051 0 : s8 = 0.6223_dp
1052 0 : a2 = 5.0136_dp
1053 : CASE ("MPWB1K")
1054 0 : s6 = 1.0000_dp
1055 0 : a1 = 0.1474_dp
1056 0 : s8 = 0.9499_dp
1057 0 : a2 = 6.6223_dp
1058 : CASE ("MPWLYP")
1059 0 : s6 = 1.0000_dp
1060 0 : a1 = 0.4831_dp
1061 0 : s8 = 2.0077_dp
1062 0 : a2 = 4.5323_dp
1063 : CASE ("OLYP")
1064 0 : s6 = 1.0000_dp
1065 0 : a1 = 0.5299_dp
1066 0 : s8 = 2.6205_dp
1067 0 : a2 = 2.8065_dp
1068 : CASE ("OPBE")
1069 0 : s6 = 1.0000_dp
1070 0 : a1 = 0.5512_dp
1071 0 : s8 = 3.3816_dp
1072 0 : a2 = 2.9444_dp
1073 : CASE ("OTPSS")
1074 0 : s6 = 1.0000_dp
1075 0 : a1 = 0.4634_dp
1076 0 : s8 = 2.7495_dp
1077 0 : a2 = 4.3153_dp
1078 : CASE ("PBE38")
1079 0 : s6 = 1.0000_dp
1080 0 : a1 = 0.3995_dp
1081 0 : s8 = 1.4623_dp
1082 0 : a2 = 5.1405_dp
1083 : CASE ("PBESOL")
1084 0 : s6 = 1.0000_dp
1085 0 : a1 = 0.4466_dp
1086 0 : s8 = 2.9491_dp
1087 0 : a2 = 6.1742_dp
1088 : CASE ("PTPSS")
1089 0 : s6 = 0.7500_dp
1090 0 : a1 = 0.0000_dp
1091 0 : s8 = 0.2804_dp
1092 0 : a2 = 6.5745_dp
1093 : CASE ("PWB6K")
1094 0 : s6 = 1.0000_dp
1095 0 : a1 = 0.1805_dp
1096 0 : s8 = 0.9383_dp
1097 0 : a2 = 7.7627_dp
1098 : CASE ("REVSSB")
1099 0 : s6 = 1.0000_dp
1100 0 : a1 = 0.4720_dp
1101 0 : s8 = 0.4389_dp
1102 0 : a2 = 4.0986_dp
1103 : CASE ("SSB")
1104 0 : s6 = 1.0000_dp
1105 0 : a1 = -0.0952_dp
1106 0 : s8 = -0.1744_dp
1107 0 : a2 = 5.2170_dp
1108 : CASE ("TPSSH")
1109 0 : s6 = 1.0000_dp
1110 0 : a1 = 0.4529_dp
1111 0 : s8 = 2.2382_dp
1112 0 : a2 = 4.6550_dp
1113 : CASE ("HCTH120")
1114 0 : s6 = 1.0000_dp
1115 0 : a1 = 0.3563_dp
1116 0 : s8 = 1.0821_dp
1117 0 : a2 = 4.3359_dp
1118 : CASE ("B2PLYP")
1119 0 : s6 = 0.6400_dp
1120 0 : a1 = 0.3065_dp
1121 0 : s8 = 0.9147_dp
1122 0 : a2 = 5.0570_dp
1123 : CASE ("B1LYP")
1124 0 : s6 = 1.0000_dp
1125 0 : a1 = 0.1986_dp
1126 0 : s8 = 2.1167_dp
1127 0 : a2 = 5.3875_dp
1128 : CASE ("B1P86")
1129 0 : s6 = 1.0000_dp
1130 0 : a1 = 0.4724_dp
1131 0 : s8 = 3.5681_dp
1132 0 : a2 = 4.9858_dp
1133 : CASE ("B3LYP", "SKALA", "SKALA-1.1", "SKALA1.1")
1134 4 : s6 = 1.0000_dp
1135 4 : a1 = 0.3981_dp
1136 4 : s8 = 1.9889_dp
1137 4 : a2 = 4.4211_dp
1138 : CASE ("B3P86")
1139 0 : s6 = 1.0000_dp
1140 0 : a1 = 0.4601_dp
1141 0 : s8 = 3.3211_dp
1142 0 : a2 = 4.9294_dp
1143 : CASE ("B97-1")
1144 0 : s6 = 1.0000_dp
1145 0 : a1 = 0.0000_dp
1146 0 : s8 = 0.4814_dp
1147 0 : a2 = 6.2279_dp
1148 : CASE ("B97-2")
1149 0 : s6 = 1.0000_dp
1150 0 : a1 = 0.0000_dp
1151 0 : s8 = 0.9448_dp
1152 0 : a2 = 5.4603_dp
1153 : CASE ("B97-D")
1154 0 : s6 = 1.0000_dp
1155 0 : a1 = 0.5545_dp
1156 0 : s8 = 2.2609_dp
1157 0 : a2 = 3.2297_dp
1158 : CASE ("B98")
1159 0 : s6 = 1.0000_dp
1160 0 : a1 = 0.0000_dp
1161 0 : s8 = 0.7086_dp
1162 0 : a2 = 6.0672_dp
1163 : CASE ("BLYP")
1164 8 : s6 = 1.0000_dp
1165 8 : a1 = 0.4298_dp
1166 8 : s8 = 2.6996_dp
1167 8 : a2 = 4.2359_dp
1168 : CASE ("BP86")
1169 2 : s6 = 1.0000_dp
1170 2 : a1 = 0.3946_dp
1171 2 : s8 = 3.2822_dp
1172 2 : a2 = 4.8516_dp
1173 : CASE ("DSD-BLYP")
1174 0 : s6 = 0.5000_dp
1175 0 : a1 = 0.0000_dp
1176 0 : s8 = 0.2130_dp
1177 0 : a2 = 6.0519_dp
1178 : CASE ("HCTH407")
1179 0 : s6 = 1.0000_dp
1180 0 : a1 = 0.0000_dp
1181 0 : s8 = 0.6490_dp
1182 0 : a2 = 4.8162_dp
1183 : CASE ("HISS")
1184 0 : s6 = 1.0000_dp
1185 0 : a1 = 0.0000_dp
1186 0 : s8 = 1.6112_dp
1187 0 : a2 = 7.3539_dp
1188 : CASE ("HSE03")
1189 0 : s6 = 1.0000_dp
1190 0 : a1 = 0.0000_dp
1191 0 : s8 = 1.1243_dp
1192 0 : a2 = 6.8889_dp
1193 : CASE ("HSE06")
1194 0 : s6 = 1.0000_dp
1195 0 : a1 = 0.3830_dp
1196 0 : s8 = 2.3100_dp
1197 0 : a2 = 5.6850_dp
1198 : CASE ("M11")
1199 0 : s6 = 1.0000_dp
1200 0 : a1 = 0.0000_dp
1201 0 : s8 = 2.8112_dp
1202 0 : a2 = 10.1389_dp
1203 : CASE ("MN12SX")
1204 0 : s6 = 1.0000_dp
1205 0 : a1 = 0.0983_dp
1206 0 : s8 = 1.1674_dp
1207 0 : a2 = 8.0259_dp
1208 : CASE ("MN15")
1209 0 : s6 = 1.0000_dp
1210 0 : a1 = 2.0971_dp
1211 0 : s8 = 0.7862_dp
1212 0 : a2 = 7.5923_dp
1213 : CASE ("MPWPW91")
1214 0 : s6 = 1.0000_dp
1215 0 : a1 = 0.3168_dp
1216 0 : s8 = 1.7974_dp
1217 0 : a2 = 4.7732_dp
1218 : CASE ("MPW1PW91")
1219 0 : s6 = 1.0000_dp
1220 0 : a1 = 0.3342_dp
1221 0 : s8 = 1.8744_dp
1222 0 : a2 = 4.9819_dp
1223 : CASE ("MPW1KCIS")
1224 0 : s6 = 1.0000_dp
1225 0 : a1 = 0.0576_dp
1226 0 : s8 = 1.0893_dp
1227 0 : a2 = 5.5314_dp
1228 : CASE ("MPWKCIS1K")
1229 0 : s6 = 1.0000_dp
1230 0 : a1 = 0.0855_dp
1231 0 : s8 = 1.2875_dp
1232 0 : a2 = 5.8961_dp
1233 : CASE ("N12SX")
1234 0 : s6 = 1.0000_dp
1235 0 : a1 = 0.3283_dp
1236 0 : s8 = 2.4900_dp
1237 0 : a2 = 5.7898_dp
1238 : CASE ("O3LYP")
1239 0 : s6 = 1.0000_dp
1240 0 : a1 = 0.0963_dp
1241 0 : s8 = 1.8171_dp
1242 0 : a2 = 5.9940_dp
1243 : CASE ("PBE0")
1244 2 : s6 = 1.0000_dp
1245 2 : a1 = 0.4145_dp
1246 2 : s8 = 1.2177_dp
1247 2 : a2 = 4.8593_dp
1248 : CASE ("PBE")
1249 20 : s6 = 1.0000_dp
1250 20 : a1 = 0.4289_dp
1251 20 : s8 = 0.7875_dp
1252 20 : a2 = 4.4407_dp
1253 : CASE ("PBEHPBE")
1254 0 : s6 = 1.0000_dp
1255 0 : a1 = 0.0000_dp
1256 0 : s8 = 1.1152_dp
1257 0 : a2 = 6.7184_dp
1258 : CASE ("PBEH1PBE")
1259 0 : s6 = 1.0000_dp
1260 0 : a1 = 0.0000_dp
1261 0 : s8 = 1.4877_dp
1262 0 : a2 = 7.0385_dp
1263 : CASE ("PBE1KCIS")
1264 0 : s6 = 1.0000_dp
1265 0 : a1 = 0.0000_dp
1266 0 : s8 = 0.7688_dp
1267 0 : a2 = 6.2794_dp
1268 : CASE ("PW1PW")
1269 0 : s6 = 1.0000_dp
1270 0 : a1 = 0.3807_dp
1271 0 : s8 = 2.3363_dp
1272 0 : a2 = 5.8844_dp
1273 : CASE ("PW6B95")
1274 0 : s6 = 1.0000_dp
1275 0 : a1 = 0.2076_dp
1276 0 : s8 = 0.7257_dp
1277 0 : a2 = 6.3750_dp
1278 : CASE ("PWPB95")
1279 0 : s6 = 0.8200_dp
1280 0 : a1 = 0.0000_dp
1281 0 : s8 = 0.2904_dp
1282 0 : a2 = 7.3141_dp
1283 : CASE ("R2SCAN")
1284 : ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1285 0 : s6 = 1.00000000_dp
1286 0 : a1 = 0.49484001_dp
1287 0 : s8 = 0.78981345_dp
1288 0 : a2 = 5.73083694_dp
1289 : CASE ("R2SCAN0")
1290 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1291 0 : s6 = 1.0000_dp
1292 0 : a1 = 0.4534_dp
1293 0 : s8 = 1.1846_dp
1294 0 : a2 = 5.8972_dp
1295 : CASE ("R2SCAN50")
1296 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1297 0 : s6 = 1.0000_dp
1298 0 : a1 = 0.4311_dp
1299 0 : s8 = 1.3294_dp
1300 0 : a2 = 5.9240_dp
1301 : CASE ("R2SCANH")
1302 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1303 0 : s6 = 1.0000_dp
1304 0 : a1 = 0.4709_dp
1305 0 : s8 = 1.1236_dp
1306 0 : a2 = 5.9157_dp
1307 : CASE ("REVPBE0")
1308 0 : s6 = 1.0000_dp
1309 0 : a1 = 0.4679_dp
1310 0 : s8 = 1.7588_dp
1311 0 : a2 = 3.7619_dp
1312 : CASE ("REVPBE38")
1313 0 : s6 = 1.0000_dp
1314 0 : a1 = 0.4309_dp
1315 0 : s8 = 1.4760_dp
1316 0 : a2 = 3.9446_dp
1317 : CASE ("REVPBE")
1318 0 : s6 = 1.0000_dp
1319 0 : a1 = 0.5238_dp
1320 0 : s8 = 2.3550_dp
1321 0 : a2 = 3.5016_dp
1322 : CASE ("REVTPSS")
1323 0 : s6 = 1.0000_dp
1324 0 : a1 = 0.4426_dp
1325 0 : s8 = 1.4023_dp
1326 0 : a2 = 4.4723_dp
1327 : CASE ("REVTPSS0")
1328 0 : s6 = 1.0000_dp
1329 0 : a1 = 0.2218_dp
1330 0 : s8 = 1.6151_dp
1331 0 : a2 = 5.7985_dp
1332 : CASE ("REVTPSSH")
1333 0 : s6 = 1.0000_dp
1334 0 : a1 = 0.2660_dp
1335 0 : s8 = 1.4076_dp
1336 0 : a2 = 5.3761_dp
1337 : CASE ("RPBE")
1338 0 : s6 = 1.0000_dp
1339 0 : a1 = 0.1820_dp
1340 0 : s8 = 0.8318_dp
1341 0 : a2 = 4.0094_dp
1342 : CASE ("RPW86PBE")
1343 0 : s6 = 1.0000_dp
1344 0 : a1 = 0.4613_dp
1345 0 : s8 = 1.3845_dp
1346 0 : a2 = 4.5062_dp
1347 : CASE ("RSCAN")
1348 : ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1349 0 : s6 = 1.00000000_dp
1350 0 : a1 = 0.47023427_dp
1351 0 : s8 = 1.08859014_dp
1352 0 : a2 = 5.73408312_dp
1353 : CASE ("SCAN")
1354 0 : s6 = 1.0000_dp
1355 0 : a1 = 0.538_dp
1356 0 : s8 = 0.0000_dp
1357 0 : a2 = 5.420_dp
1358 : CASE ("SOGGA11X")
1359 0 : s6 = 1.0000_dp
1360 0 : a1 = 0.1330_dp
1361 0 : s8 = 1.1426_dp
1362 0 : a2 = 5.7381_dp
1363 : CASE ("TPSS0")
1364 0 : s6 = 1.0000_dp
1365 0 : a1 = 0.3768_dp
1366 0 : s8 = 1.2576_dp
1367 0 : a2 = 4.5865_dp
1368 : CASE ("TPSS1KCIS")
1369 0 : s6 = 1.0000_dp
1370 0 : a1 = 0.0000_dp
1371 0 : s8 = 1.0542_dp
1372 0 : a2 = 6.0201_dp
1373 : CASE ("TPSS")
1374 2 : s6 = 1.0000_dp
1375 2 : a1 = 0.4535_dp
1376 2 : s8 = 1.9435_dp
1377 2 : a2 = 4.4752_dp
1378 : CASE ("THCTH")
1379 0 : s6 = 1.0000_dp
1380 0 : a1 = 0.0000_dp
1381 0 : s8 = 1.2626_dp
1382 0 : a2 = 5.6162_dp
1383 : CASE ("THCTHHYB")
1384 0 : s6 = 1.0000_dp
1385 0 : a1 = 0.0000_dp
1386 0 : s8 = 0.9585_dp
1387 0 : a2 = 6.2303_dp
1388 : CASE ("XLYP")
1389 0 : s6 = 1.0000_dp
1390 0 : a1 = 0.0809_dp
1391 0 : s8 = 1.5669_dp
1392 0 : a2 = 5.3166_dp
1393 : CASE ("X3LYP")
1394 0 : s6 = 1.0000_dp
1395 0 : a1 = 0.2022_dp
1396 0 : s8 = 1.5744_dp
1397 42 : a2 = 5.4184_dp
1398 : END SELECT
1399 :
1400 42 : END SUBROUTINE qs_scaling_dftd3bj
1401 :
1402 : ! **************************************************************************************************
1403 : !> \brief ...
1404 : !> \param cell ...
1405 : !> \param ncell ...
1406 : !> \return ...
1407 : ! **************************************************************************************************
1408 3999088 : FUNCTION cellhash(cell, ncell) RESULT(hash)
1409 : INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1410 : INTEGER :: hash
1411 :
1412 : INTEGER :: ix, iy, iz, nx, ny, nz
1413 :
1414 15996352 : CPASSERT(ALL(ABS(cell) <= ncell))
1415 :
1416 3999088 : ix = cell(1)
1417 3999088 : IF (ix /= 0) THEN
1418 3432888 : ix = 2*ABS(ix) - (1 + SIGN(1, ix))/2
1419 : END IF
1420 3999088 : iy = cell(2)
1421 3999088 : IF (iy /= 0) THEN
1422 3432900 : iy = 2*ABS(iy) - (1 + SIGN(1, iy))/2
1423 : END IF
1424 3999088 : iz = cell(3)
1425 3999088 : IF (iz /= 0) THEN
1426 3432900 : iz = 2*ABS(iz) - (1 + SIGN(1, iz))/2
1427 : END IF
1428 :
1429 3999088 : nx = 2*ncell(1) + 1
1430 3999088 : ny = 2*ncell(2) + 1
1431 3999088 : nz = 2*ncell(3) + 1
1432 :
1433 3999088 : hash = ix*ny*nz + iy*nz + iz + 1
1434 :
1435 3999088 : END FUNCTION cellhash
1436 : ! **************************************************************************************************
1437 :
1438 : END MODULE qs_dispersion_utils
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