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 6392 : 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 6392 : 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 6392 : n_explicit = 0
117 6392 : has_becke88 = .FALSE.; has_lyp = .FALSE.; has_vwn = .FALSE.; has_p86c = .FALSE.
118 6392 : has_xalpha = .FALSE.; has_optx = .FALSE.; has_pbe0_13 = .FALSE.
119 6392 : has_mgga_c_r2scan = .FALSE.; has_mgga_x_r2scan = .FALSE.
120 6392 : has_mgga_c_scan = .FALSE.; has_mgga_x_scan = .FALSE.
121 :
122 19176 : ALLOCATE (sub_names(xc_fun_section%section%n_subsections))
123 :
124 4525536 : DO i = 1, xc_fun_section%section%n_subsections
125 4519144 : sub_section => xc_fun_section%subs_vals(i, 1)%section_vals
126 4525536 : IF (SIZE(sub_section%values, 2) > 0) THEN
127 6646 : n_explicit = n_explicit + 1
128 6646 : 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 4 : CASE ("MGGA_C_R2SCAN"); has_mgga_c_r2scan = .TRUE.
137 4 : 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 2478 : CALL section_vals_val_get(sub_section, "SCALE_X", r_val=scal_x_pbe)
143 6646 : 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 6392 : IF (has_becke88 .AND. has_lyp .AND. has_vwn .AND. has_xalpha) THEN
149 32 : xc_functional_name = "B3LYP"
150 6360 : ELSE IF (has_becke88 .AND. has_lyp) THEN
151 948 : xc_functional_name = MERGE("PBE0", "BLYP", has_pbe0_13)
152 5886 : ELSE IF (has_becke88 .AND. has_p86c) THEN
153 14 : xc_functional_name = "BP"
154 5872 : ELSE IF (has_optx .AND. has_lyp) THEN
155 4 : xc_functional_name = "OLYP"
156 5868 : ELSE IF (has_mgga_c_r2scan .AND. has_mgga_x_r2scan) THEN
157 4 : xc_functional_name = "R2SCAN"
158 5864 : ELSE IF (has_mgga_c_scan .AND. has_mgga_x_scan) THEN
159 4 : xc_functional_name = "SCAN"
160 5860 : ELSE IF (n_explicit == 1 .AND. has_pbe0_13) THEN
161 554 : xc_functional_name = "PBE0"
162 5306 : ELSE IF (n_explicit == 1) THEN
163 4580 : xc_functional_name = sub_names(1)
164 : ELSE
165 726 : xc_functional_name = "NONE"
166 : END IF
167 :
168 12784 : END SUBROUTINE xc_functional_detect_expanded
169 :
170 : !> \brief ...
171 : !> \param dispersion_env ...
172 : !> \param xc_section ...
173 : ! **************************************************************************************************
174 12784 : 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 6392 : 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 6392 : dispersion_env%doabc = .FALSE.
189 6392 : dispersion_env%c9cnst = .FALSE.
190 6392 : dispersion_env%lrc = .FALSE.
191 6392 : dispersion_env%srb = .FALSE.
192 6392 : dispersion_env%verbose = .FALSE.
193 6392 : dispersion_env%nd3_exclude_pair = 0
194 6392 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
195 6392 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
196 6392 : dispersion_env%d3_exclude_pair)
197 6392 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
198 6392 : dispersion_env%d2y_dx2)
199 6392 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
200 6392 : NULLIFY (dispersion_env%dftd_section)
201 6392 : NULLIFY (vdw_section, xc_fun_section)
202 6392 : vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
203 6392 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
204 6392 : CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_functional_id)
205 6392 : IF (xc_functional_id == xc_funct_no_shortcut .OR. xc_functional_id == xc_none) THEN
206 6392 : CALL xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
207 : ELSE
208 0 : CALL xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
209 : END IF
210 6392 : CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
211 6392 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
212 230 : NULLIFY (pp_section)
213 230 : pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
214 230 : CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
215 230 : CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
216 230 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
217 : ! functional parameters for Grimme D2 type
218 34 : CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
219 34 : CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
220 34 : IF (.NOT. explicit) THEN
221 22 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
222 22 : IF (.NOT. exfun) THEN
223 12 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
224 12 : IF (dispersion_env%ref_functional == "none") THEN
225 : CALL cp_abort(__LOCATION__, &
226 : "D2 vdW: XC_FUNCTIONAL not supported. "// &
227 : "Set REFERENCE_FUNCTIONAL explicitly. "// &
228 : "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
229 0 : "for a full list of supported functionals")
230 : END IF
231 : ELSE
232 : CALL section_vals_val_get(vdw_section, &
233 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
234 10 : c_val=dispersion_env%ref_functional)
235 : END IF
236 22 : CALL qs_scaling_dftd2(dispersion_env%scaling, dispersion_env%ref_functional)
237 : ELSE
238 12 : CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
239 : END IF
240 : ELSE
241 196 : dispersion_env%exp_pre = 0._dp
242 196 : dispersion_env%scaling = 0._dp
243 : END IF
244 230 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
245 : dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
246 : ! functional parameters for Grimme DFT-D3 type
247 154 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
248 154 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
249 154 : CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
250 154 : CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
251 154 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
252 154 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
253 1386 : dispersion_env%srb_params(1:4) = params(1:4)
254 : ! KG corrections
255 154 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
256 154 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
257 154 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
258 80 : CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
259 74 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
260 74 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
261 : END IF
262 154 : IF (.NOT. explicit) THEN
263 142 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
264 142 : IF (.NOT. exfun) THEN
265 54 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
266 54 : IF (dispersion_env%ref_functional == "none") THEN
267 : CALL cp_abort(__LOCATION__, &
268 : "D3 vdW: XC_FUNCTIONAL not supported. "// &
269 : "Set REFERENCE_FUNCTIONAL explicitly. "// &
270 : "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
271 0 : "list of supported functionals")
272 : END IF
273 : ELSE
274 : CALL section_vals_val_get(vdw_section, &
275 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
276 88 : c_val=dispersion_env%ref_functional)
277 : END IF
278 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
279 142 : l_val=dispersion_env%d3_reference_code)
280 142 : IF (.NOT. dispersion_env%d3_reference_code) THEN
281 92 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
282 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
283 56 : dispersion_env%ref_functional)
284 36 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
285 : CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
286 36 : dispersion_env%a2, dispersion_env%ref_functional)
287 : END IF
288 : END IF
289 : ELSE
290 12 : dispersion_env%d3_scaling_explicit = .TRUE.
291 12 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
292 12 : IF (.NOT. exfun) THEN
293 6 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
294 6 : IF (dispersion_env%ref_functional == "none") THEN
295 0 : dispersion_env%ref_functional = ""
296 : END IF
297 : ELSE
298 : CALL section_vals_val_get(vdw_section, &
299 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
300 6 : c_val=dispersion_env%ref_functional)
301 : END IF
302 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
303 12 : l_val=dispersion_env%d3_reference_code)
304 12 : IF (.NOT. dispersion_env%d3_reference_code) THEN
305 10 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
306 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
307 4 : dispersion_env%ref_functional)
308 6 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
309 : CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
310 6 : dispersion_env%a2, dispersion_env%ref_functional)
311 : END IF
312 : END IF
313 12 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
314 4 : CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
315 4 : dispersion_env%s6 = scal(1)
316 4 : dispersion_env%sr6 = scal(2)
317 4 : dispersion_env%s8 = scal(3)
318 4 : dispersion_env%a1 = 0.0_dp
319 4 : dispersion_env%a2 = 0.0_dp
320 8 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
321 8 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
322 8 : dispersion_env%s6 = scal(1)
323 8 : dispersion_env%a1 = scal(2)
324 8 : dispersion_env%s8 = scal(3)
325 8 : dispersion_env%a2 = scal(4)
326 8 : dispersion_env%sr6 = 0.0_dp
327 : END IF
328 : END IF
329 : ELSE
330 76 : dispersion_env%s6 = 0._dp
331 76 : dispersion_env%sr6 = 0._dp
332 76 : dispersion_env%s8 = 0._dp
333 76 : dispersion_env%s9 = 0._dp
334 76 : dispersion_env%a1 = 0._dp
335 76 : dispersion_env%a2 = 0._dp
336 76 : dispersion_env%eps_cn = 0._dp
337 : END IF
338 230 : IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
339 42 : CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
340 42 : IF (.NOT. explicit) THEN
341 42 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
342 42 : IF (.NOT. exfun) THEN
343 14 : CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
344 : ELSE
345 : CALL section_vals_val_get(vdw_section, &
346 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
347 28 : c_val=dispersion_env%ref_functional)
348 : END IF
349 42 : IF (TRIM(ADJUSTL(dispersion_env%ref_functional)) == "none") THEN
350 0 : CPABORT("D4: XC_FUNCTIONAL not supported. Set REFERENCE_FUNCTIONAL explicitly.")
351 : END IF
352 : ELSE
353 0 : CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
354 0 : dispersion_env%s6 = scal(1)
355 0 : dispersion_env%a1 = scal(2)
356 0 : dispersion_env%s8 = scal(3)
357 0 : dispersion_env%a2 = scal(4)
358 0 : dispersion_env%sr6 = 0.0_dp
359 0 : dispersion_env%ref_functional = "none"
360 : END IF
361 42 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
362 : CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
363 42 : l_val=dispersion_env%d4_reference_code)
364 42 : CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
365 : CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
366 42 : l_val=dispersion_env%d3_reference_code)
367 42 : CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
368 42 : CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
369 42 : CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
370 : !C9 term default=T for D4
371 42 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
372 42 : IF (exfun) THEN
373 8 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
374 : ELSE
375 34 : dispersion_env%doabc = .TRUE.
376 : END IF
377 : END IF
378 230 : CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
379 : CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
380 230 : c_val=dispersion_env%parameter_file_name)
381 : ! set DFTD section for output handling
382 230 : dispersion_env%dftd_section => pp_section
383 6162 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
384 50 : NULLIFY (nl_section)
385 50 : nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
386 50 : CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
387 : CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
388 50 : c_val=dispersion_env%kernel_file_name)
389 50 : CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
390 50 : CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
391 50 : CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
392 50 : CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
393 50 : dispersion_env%b_value = params(1)
394 50 : dispersion_env%c_value = params(2)
395 : END IF
396 6392 : END SUBROUTINE qs_dispersion_env_set
397 :
398 : ! **************************************************************************************************
399 : !> \brief ...
400 : !> \param qs_env ...
401 : !> \param dispersion_env ...
402 : !> \param ounit ...
403 : ! **************************************************************************************************
404 7362 : SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
405 : TYPE(qs_environment_type), POINTER :: qs_env
406 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
407 : INTEGER, INTENT(in), OPTIONAL :: ounit
408 :
409 : CHARACTER(LEN=2) :: symbol
410 : INTEGER :: i, ikind, nkind, output_unit
411 7362 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
412 : TYPE(cp_logger_type), POINTER :: logger
413 : TYPE(qs_atom_dispersion_type), POINTER :: disp
414 7362 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
415 : TYPE(section_vals_type), POINTER :: dft_section
416 :
417 7362 : IF (PRESENT(ounit)) THEN
418 0 : output_unit = ounit
419 : ELSE
420 7362 : NULLIFY (logger)
421 7362 : logger => cp_get_default_logger()
422 :
423 7362 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
424 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
425 7362 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
426 : END IF
427 :
428 7362 : IF (output_unit > 0) THEN
429 : ! vdW type specific output
430 1602 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
431 127 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
432 : ! Pair potentials
433 127 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
434 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
435 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
436 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
437 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
438 15 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
439 15 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
440 15 : nkind = SIZE(atomic_kind_set)
441 40 : DO ikind = 1, nkind
442 25 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
443 25 : CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
444 40 : IF (disp%defined) THEN
445 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
446 : "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
447 25 : symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
448 : ELSE
449 0 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
450 : END IF
451 : END DO
452 112 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
453 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
454 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
455 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
456 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
457 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
458 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
459 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
460 26 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
461 26 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
462 0 : DO i = 1, dispersion_env%nd3_exclude_pair
463 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
464 0 : dispersion_env%d3_exclude_pair(i, :)
465 : END DO
466 : END IF
467 86 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
468 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
469 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
470 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
471 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
472 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
473 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
474 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
475 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
476 69 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
477 69 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
478 0 : DO i = 1, dispersion_env%nd3_exclude_pair
479 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
480 0 : dispersion_env%d3_exclude_pair(i, :)
481 : END DO
482 : END IF
483 17 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
484 : #if defined(__DFTD4_V3)
485 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.7)')")
486 : #else
487 17 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 4.0)')")
488 : #endif
489 17 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
490 17 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
491 17 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
492 17 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
493 : END IF
494 1475 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
495 13 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
496 : WRITE (output_unit, &
497 13 : fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
498 : WRITE (output_unit, &
499 13 : fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
500 : WRITE (output_unit, &
501 13 : fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
502 : WRITE (output_unit, &
503 13 : fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
504 13 : SELECT CASE (dispersion_env%nl_type)
505 : CASE DEFAULT
506 : ! unknown functional
507 0 : CPABORT("")
508 : CASE (vdw_nl_DRSLL)
509 : WRITE (output_unit, &
510 8 : fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
511 : CASE (vdw_nl_LMKLL)
512 : WRITE (output_unit, &
513 3 : fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
514 : CASE (vdw_nl_RVV10)
515 : WRITE (output_unit, &
516 13 : fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
517 : END SELECT
518 13 : IF (dispersion_env%verbose) THEN
519 : WRITE (output_unit, &
520 12 : fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
521 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
522 12 : dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
523 12 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
524 252 : WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
525 : WRITE (output_unit, &
526 : fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
527 12 : dispersion_env%pw_cutoff
528 : END IF
529 : END IF
530 : END IF
531 7362 : IF (.NOT. PRESENT(ounit)) THEN
532 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
533 7362 : "PRINT%DFT_CONTROL_PARAMETERS")
534 : END IF
535 :
536 7362 : END SUBROUTINE qs_write_dispersion
537 :
538 : ! **************************************************************************************************
539 : !> \brief ...
540 : !> \param scaling ...
541 : !> \param ref_functional ...
542 : ! **************************************************************************************************
543 22 : SUBROUTINE qs_scaling_dftd2(scaling, ref_functional)
544 : REAL(KIND=dp), INTENT(inout) :: scaling
545 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
546 :
547 : CHARACTER(LEN=default_string_length) :: functional
548 :
549 22 : functional = ref_functional
550 22 : CALL uppercase(functional)
551 22 : SELECT CASE (TRIM(functional))
552 : CASE DEFAULT
553 : ! unknown functional
554 0 : CPABORT("No DFT-D2 s6 value available for this functional:"//TRIM(functional))
555 : CASE ("BLYP")
556 6 : scaling = 1.20_dp
557 : CASE ("B3LYP")
558 2 : scaling = 1.05_dp
559 : CASE ("TPSS")
560 2 : scaling = 1.00_dp
561 : CASE ("PBE")
562 8 : scaling = 0.75_dp
563 : CASE ("PBE0")
564 2 : scaling = 0.6_dp
565 : CASE ("B2PLYP")
566 0 : scaling = 0.55_dp
567 : CASE ("BP86")
568 2 : scaling = 1.05_dp
569 : CASE ("B97")
570 22 : scaling = 1.25_dp
571 : END SELECT
572 :
573 22 : END SUBROUTINE qs_scaling_dftd2
574 :
575 : ! **************************************************************************************************
576 : !> \brief ...
577 : !> \param s6 ...
578 : !> \param sr6 ...
579 : !> \param s8 ...
580 : !> \param ref_functional ...
581 : ! **************************************************************************************************
582 60 : SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, ref_functional)
583 :
584 : REAL(KIND=dp), INTENT(inout) :: s6, sr6, s8
585 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
586 :
587 : CHARACTER(LEN=default_string_length) :: functional
588 :
589 60 : functional = ref_functional
590 60 : CALL uppercase(functional)
591 : ! values for different functionals from:
592 : ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping
593 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
594 : ! alternatively see the parameter file for the s-dftd3 program:
595 : ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
596 60 : SELECT CASE (TRIM(functional))
597 : CASE DEFAULT
598 0 : CPABORT("No DFT-D3 values available for this functional:"//TRIM(ref_functional))
599 : CASE ("B1B95")
600 0 : s6 = 1.000_dp
601 0 : sr6 = 1.613_dp
602 0 : s8 = 1.868_dp
603 : CASE ("B2GPPLYP")
604 : ! L. Goerigk and S. Grimme
605 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
606 0 : s6 = 0.56_dp
607 0 : sr6 = 1.586_dp
608 0 : s8 = 0.760_dp
609 : CASE ("B2PLYP")
610 : ! L. Goerigk and S. Grimme
611 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
612 2 : s6 = 0.64_dp
613 2 : sr6 = 1.427_dp
614 2 : s8 = 1.022_dp
615 : CASE ("DSD-BLYP")
616 : ! L. Goerigk and S. Grimme
617 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
618 0 : s6 = 0.50_dp
619 0 : sr6 = 1.569_dp
620 0 : s8 = 0.705_dp
621 : CASE ("B3LYP")
622 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
623 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
624 2 : s6 = 1.000_dp
625 2 : sr6 = 1.261_dp
626 2 : s8 = 1.703_dp
627 : CASE ("B97-D")
628 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
629 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
630 0 : s6 = 1.000_dp
631 0 : sr6 = 0.892_dp
632 0 : s8 = 0.909_dp
633 : CASE ("BHLYP")
634 0 : s6 = 1.000_dp
635 0 : sr6 = 1.370_dp
636 0 : s8 = 1.442_dp
637 : CASE ("BLYP")
638 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
639 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
640 4 : s6 = 1.000_dp
641 4 : sr6 = 1.094_dp
642 4 : s8 = 1.682_dp
643 : CASE ("BP86")
644 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
645 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
646 2 : s6 = 1.000_dp
647 2 : sr6 = 1.139_dp
648 2 : s8 = 1.683_dp
649 : CASE ("BPBE")
650 0 : s6 = 1.000_dp
651 0 : sr6 = 1.087_dp
652 0 : s8 = 2.033_dp
653 : CASE ("MPWLYP")
654 0 : s6 = 1.000_dp
655 0 : sr6 = 1.239_dp
656 0 : s8 = 1.098_dp
657 : CASE ("PBE")
658 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
659 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
660 46 : s6 = 1.000_dp
661 46 : sr6 = 1.217_dp
662 46 : s8 = 0.722_dp
663 : CASE ("PBEHPBE")
664 0 : s6 = 1.000_dp
665 0 : sr6 = 1.5703_dp
666 0 : s8 = 1.4010_dp
667 : CASE ("PBE0")
668 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
669 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
670 2 : s6 = 1.000_dp
671 2 : sr6 = 1.287_dp
672 2 : s8 = 0.928_dp
673 : CASE ("PW6B95")
674 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
675 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
676 0 : s6 = 1.000_dp
677 0 : sr6 = 1.532_dp
678 0 : s8 = 0.862_dp
679 : CASE ("PWB6K")
680 0 : s6 = 1.000_dp
681 0 : sr6 = 1.660_dp
682 0 : s8 = 0.550_dp
683 : CASE ("REVPBE")
684 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
685 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
686 0 : s6 = 1.000_dp
687 0 : sr6 = 0.923_dp
688 0 : s8 = 1.010_dp
689 : CASE ("RPBE")
690 0 : s6 = 1.000_dp
691 0 : sr6 = 0.872_dp
692 0 : s8 = 0.514_dp
693 : CASE ("TPSS")
694 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
695 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
696 2 : s6 = 1.000_dp
697 2 : sr6 = 1.166_dp
698 2 : s8 = 1.105_dp
699 : CASE ("TPSS0")
700 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
701 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
702 0 : s6 = 1.000_dp
703 0 : sr6 = 1.252_dp
704 0 : s8 = 1.242_dp
705 : CASE ("TPSSH")
706 0 : s6 = 1.000_dp
707 0 : sr6 = 1.223_dp
708 0 : s8 = 1.219_dp
709 : CASE ("B1LYP")
710 0 : s6 = 1.000_dp
711 0 : sr6 = 1.3725_dp
712 0 : s8 = 1.9467_dp
713 : CASE ("B1P86")
714 0 : s6 = 1.000_dp
715 0 : sr6 = 1.1815_dp
716 0 : s8 = 1.1209_dp
717 : CASE ("B3P86")
718 0 : s6 = 1.000_dp
719 0 : sr6 = 1.1897_dp
720 0 : s8 = 1.1961_dp
721 : CASE ("B3PW91")
722 0 : s6 = 1.000_dp
723 0 : sr6 = 1.176_dp
724 0 : s8 = 1.775_dp
725 : CASE ("BMK")
726 0 : s6 = 1.000_dp
727 0 : sr6 = 1.931_dp
728 0 : s8 = 2.168_dp
729 : CASE ("CAMB3LYP")
730 0 : s6 = 1.000_dp
731 0 : sr6 = 1.378_dp
732 0 : s8 = 1.217_dp
733 : CASE ("LCWPBE")
734 0 : s6 = 1.000_dp
735 0 : sr6 = 1.355_dp
736 0 : s8 = 1.279_dp
737 : CASE ("M052X")
738 0 : s6 = 1.000_dp
739 0 : sr6 = 1.417_dp
740 0 : s8 = 0.000_dp
741 : CASE ("M05")
742 0 : s6 = 1.000_dp
743 0 : sr6 = 1.373_dp
744 0 : s8 = 0.595_dp
745 : CASE ("M062X")
746 0 : s6 = 1.000_dp
747 0 : sr6 = 1.619_dp
748 0 : s8 = 0.000_dp
749 : CASE ("M06HF")
750 0 : s6 = 1.000_dp
751 0 : sr6 = 1.446_dp
752 0 : s8 = 0.000_dp
753 : CASE ("M06L")
754 0 : s6 = 1.000_dp
755 0 : sr6 = 1.581_dp
756 0 : s8 = 0.000_dp
757 : CASE ("M06N")
758 0 : s6 = 1.000_dp
759 0 : sr6 = 1.325_dp
760 0 : s8 = 0.000_dp
761 : CASE ("HCTH120")
762 0 : s6 = 1.000_dp
763 0 : sr6 = 1.221_dp
764 0 : s8 = 1.206_dp
765 : CASE ("HCTH407")
766 0 : s6 = 1.000_dp
767 0 : sr6 = 4.0426_dp
768 0 : s8 = 2.7694_dp
769 : CASE ("MPW2PLYP")
770 0 : s6 = 1.000_dp
771 0 : sr6 = 1.5527_dp
772 0 : s8 = 0.7529_dp
773 : CASE ("PKZB")
774 0 : s6 = 1.000_dp
775 0 : sr6 = 0.6327_dp
776 0 : s8 = 0.000_dp
777 : CASE ("PTPSS")
778 0 : s6 = 0.750_dp
779 0 : sr6 = 1.541_dp
780 0 : s8 = 0.879_dp
781 : CASE ("PWPB95")
782 0 : s6 = 0.820_dp
783 0 : sr6 = 1.557_dp
784 0 : s8 = 0.705_dp
785 : CASE ("OLYP")
786 0 : s6 = 1.000_dp
787 0 : sr6 = 0.806_dp
788 0 : s8 = 1.764_dp
789 : CASE ("OPBE")
790 0 : s6 = 1.000_dp
791 0 : sr6 = 0.837_dp
792 0 : s8 = 2.055_dp
793 : CASE ("OTPSS")
794 0 : s6 = 1.000_dp
795 0 : sr6 = 1.128_dp
796 0 : s8 = 1.494_dp
797 : CASE ("PBE1KCIS")
798 0 : s6 = 1.000_dp
799 0 : sr6 = 3.6355_dp
800 0 : s8 = 1.7934_dp
801 : CASE ("PBE38")
802 0 : s6 = 1.000_dp
803 0 : sr6 = 1.333_dp
804 0 : s8 = 0.998_dp
805 : CASE ("PBEH1PBE")
806 0 : s6 = 1.000_dp
807 0 : sr6 = 1.3719_dp
808 0 : s8 = 1.0430_dp
809 : CASE ("PBESOL")
810 0 : s6 = 1.000_dp
811 0 : sr6 = 1.345_dp
812 0 : s8 = 0.612_dp
813 : CASE ("REVSSB")
814 0 : s6 = 1.000_dp
815 0 : sr6 = 1.221_dp
816 0 : s8 = 0.560_dp
817 : CASE ("REVTPSS")
818 0 : s6 = 1.000_dp
819 0 : sr6 = 1.3491_dp
820 0 : s8 = 1.3666_dp
821 : CASE ("SSB")
822 0 : s6 = 1.000_dp
823 0 : sr6 = 1.215_dp
824 0 : s8 = 0.663_dp
825 : CASE ("B97-1")
826 0 : s6 = 1.000_dp
827 0 : sr6 = 3.7924_dp
828 0 : s8 = 1.6418_dp
829 : CASE ("B97-2")
830 0 : s6 = 1.000_dp
831 0 : sr6 = 1.7066_dp
832 0 : s8 = 2.4661_dp
833 : CASE ("B98")
834 0 : s6 = 1.000_dp
835 0 : sr6 = 2.6895_dp
836 0 : s8 = 1.9078_dp
837 : CASE ("BOP")
838 0 : s6 = 1.000_dp
839 0 : sr6 = 0.929_dp
840 0 : s8 = 1.975_dp
841 : CASE ("HISS")
842 0 : s6 = 1.000_dp
843 0 : sr6 = 1.3338_dp
844 0 : s8 = 0.7615_dp
845 : CASE ("HSE03")
846 0 : s6 = 1.000_dp
847 0 : sr6 = 1.3944_dp
848 0 : s8 = 1.0156_dp
849 : CASE ("HSE06")
850 0 : s6 = 1.000_dp
851 0 : sr6 = 1.129_dp
852 0 : s8 = 0.109_dp
853 : CASE ("M08HX")
854 0 : s6 = 1.000_dp
855 0 : sr6 = 1.6247_dp
856 0 : s8 = 0.000_dp
857 : CASE ("MN15L")
858 0 : s6 = 1.000_dp
859 0 : sr6 = 3.3388_dp
860 0 : s8 = 0.000_dp
861 : CASE ("MPWPW91")
862 0 : s6 = 1.0000_dp
863 0 : sr6 = 1.3725_dp
864 0 : s8 = 1.9467_dp
865 : CASE ("MPW1B95")
866 0 : s6 = 1.000_dp
867 0 : sr6 = 1.605_dp
868 0 : s8 = 1.118_dp
869 : CASE ("MPW1KCIS")
870 0 : s6 = 1.000_dp
871 0 : sr6 = 1.7231_dp
872 0 : s8 = 2.2917_dp
873 : CASE ("MPW1LYP")
874 0 : s6 = 1.000_dp
875 0 : sr6 = 2.0512_dp
876 0 : s8 = 1.9529_dp
877 : CASE ("MPW1PW91")
878 0 : s6 = 1.000_dp
879 0 : sr6 = 1.2892_dp
880 0 : s8 = 1.4758_dp
881 : CASE ("MPWB1K")
882 0 : s6 = 1.000_dp
883 0 : sr6 = 1.671_dp
884 0 : s8 = 1.061_dp
885 : CASE ("MPWKCIS1K")
886 0 : s6 = 1.000_dp
887 0 : sr6 = 1.4853_dp
888 0 : s8 = 1.7553_dp
889 : CASE ("O3LYP")
890 0 : s6 = 1.000_dp
891 0 : sr6 = 1.4060_dp
892 0 : s8 = 1.8058_dp
893 : CASE ("PW1PW")
894 0 : s6 = 1.000_dp
895 0 : sr6 = 1.4968_dp
896 0 : s8 = 1.1786_dp
897 : CASE ("PW91P86")
898 0 : s6 = 1.0000_dp
899 0 : sr6 = 2.1040_dp
900 0 : s8 = 0.8747_dp
901 : CASE ("REVPBE0")
902 0 : s6 = 1.000_dp
903 0 : sr6 = 0.949_dp
904 0 : s8 = 0.792_dp
905 : CASE ("REVPBE38")
906 0 : s6 = 1.000_dp
907 0 : sr6 = 1.021_dp
908 0 : s8 = 0.862_dp
909 : CASE ("REVTPSSH")
910 0 : s6 = 1.000_dp
911 0 : sr6 = 1.3224_dp
912 0 : s8 = 1.2504_dp
913 : CASE ("REVTPSS0")
914 0 : s6 = 1.000_dp
915 0 : sr6 = 1.2881_dp
916 0 : s8 = 1.0649_dp
917 : CASE ("TPSS1KCIS")
918 0 : s6 = 1.000_dp
919 0 : sr6 = 1.7729_dp
920 0 : s8 = 2.0902_dp
921 : CASE ("THCTHHYB")
922 0 : s6 = 1.000_dp
923 0 : sr6 = 1.5001_dp
924 0 : s8 = 1.6302_dp
925 : CASE ("RPW86PBE")
926 0 : s6 = 1.000_dp
927 0 : sr6 = 1.224_dp
928 0 : s8 = 0.901_dp
929 : CASE ("SCAN")
930 0 : s6 = 1.000_dp
931 0 : sr6 = 1.324_dp
932 0 : s8 = 0.000_dp
933 : CASE ("THCTH")
934 0 : s6 = 1.000_dp
935 0 : sr6 = 0.932_dp
936 0 : s8 = 0.5662_dp
937 : CASE ("XLYP")
938 0 : s6 = 1.0000_dp
939 0 : sr6 = 0.9384_dp
940 0 : s8 = 0.7447_dp
941 : CASE ("X3LYP")
942 0 : s6 = 1.000_dp
943 0 : sr6 = 1.0000_dp
944 60 : s8 = 0.2990_dp
945 : END SELECT
946 :
947 60 : END SUBROUTINE qs_scaling_dftd3
948 :
949 : ! **************************************************************************************************
950 : !> \brief ...
951 : !> \param s6 ...
952 : !> \param a1 ...
953 : !> \param s8 ...
954 : !> \param a2 ...
955 : !> \param ref_functional ...
956 : ! **************************************************************************************************
957 42 : SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
958 : REAL(KIND=dp), INTENT(inout) :: s6, a1, s8, a2
959 : CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
960 :
961 : CHARACTER(LEN=default_string_length) :: functional
962 :
963 42 : functional = ref_functional
964 42 : CALL uppercase(functional)
965 :
966 : ! values for different functionals from:
967 : ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/bj_damping
968 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
969 : ! alternatively see the parameter file for the s-dftd3 program:
970 : ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
971 42 : SELECT CASE (TRIM(functional))
972 : CASE DEFAULT
973 0 : CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
974 : CASE ("B1B95")
975 0 : s6 = 1.0000_dp
976 0 : a1 = 0.2092_dp
977 0 : s8 = 1.4507_dp
978 0 : a2 = 5.5545_dp
979 : CASE ("B2GPPLYP")
980 0 : s6 = 0.5600_dp
981 0 : a1 = 0.0000_dp
982 0 : s8 = 0.2597_dp
983 0 : a2 = 6.3332_dp
984 : CASE ("B3PW91")
985 0 : s6 = 1.0000_dp
986 0 : a1 = 0.4312_dp
987 0 : s8 = 2.8524_dp
988 0 : a2 = 4.4693_dp
989 : CASE ("BHLYP")
990 0 : s6 = 1.0000_dp
991 0 : a1 = 0.2793_dp
992 0 : s8 = 1.0354_dp
993 0 : a2 = 4.9615_dp
994 : CASE ("BMK")
995 0 : s6 = 1.0000_dp
996 0 : a1 = 0.1940_dp
997 0 : s8 = 2.0860_dp
998 0 : a2 = 5.9197_dp
999 : CASE ("BOP")
1000 0 : s6 = 1.0000_dp
1001 0 : a1 = 0.4870_dp
1002 0 : s8 = 3.2950_dp
1003 0 : a2 = 3.5043_dp
1004 : CASE ("BPBE")
1005 0 : s6 = 1.0000_dp
1006 0 : a1 = 0.4567_dp
1007 0 : s8 = 4.0728_dp
1008 0 : a2 = 4.3908_dp
1009 : CASE ("B97-3C")
1010 4 : s6 = 1.0000_dp
1011 4 : a1 = 0.3700_dp
1012 4 : s8 = 1.5000_dp
1013 4 : a2 = 4.1000_dp
1014 : CASE ("CAMB3LYP")
1015 0 : s6 = 1.0000_dp
1016 0 : a1 = 0.3708_dp
1017 0 : s8 = 2.0674_dp
1018 0 : a2 = 5.4743_dp
1019 : CASE ("DSDBLYP")
1020 0 : s6 = 0.5000_dp
1021 0 : a1 = 0.0000_dp
1022 0 : s8 = 0.2130_dp
1023 0 : a2 = 6.0519_dp
1024 : CASE ("DSDPBEP86")
1025 0 : s6 = 0.4180_dp
1026 0 : a1 = 0.0000_dp
1027 0 : s8 = 0.0000_dp
1028 0 : a2 = 5.6500_dp
1029 : CASE ("DSDPBEB95")
1030 0 : s6 = 0.6100_dp
1031 0 : a1 = 0.0000_dp
1032 0 : s8 = 0.0000_dp
1033 0 : a2 = 6.2000_dp
1034 : CASE ("LCWPBE")
1035 0 : s6 = 1.0000_dp
1036 0 : a1 = 0.3919_dp
1037 0 : s8 = 1.8541_dp
1038 0 : a2 = 5.0897_dp
1039 : CASE ("LCWHPBE")
1040 0 : s6 = 1.0000_dp
1041 0 : a1 = 0.2746_dp
1042 0 : s8 = 1.1908_dp
1043 0 : a2 = 5.3157_dp
1044 : CASE ("MPW1B95")
1045 0 : s6 = 1.0000_dp
1046 0 : a1 = 0.1955_dp
1047 0 : s8 = 1.0508_dp
1048 0 : a2 = 6.4177_dp
1049 : CASE ("MPW2PLYP")
1050 0 : s6 = 0.6600_dp
1051 0 : a1 = 0.4105_dp
1052 0 : s8 = 0.6223_dp
1053 0 : a2 = 5.0136_dp
1054 : CASE ("MPWB1K")
1055 0 : s6 = 1.0000_dp
1056 0 : a1 = 0.1474_dp
1057 0 : s8 = 0.9499_dp
1058 0 : a2 = 6.6223_dp
1059 : CASE ("MPWLYP")
1060 0 : s6 = 1.0000_dp
1061 0 : a1 = 0.4831_dp
1062 0 : s8 = 2.0077_dp
1063 0 : a2 = 4.5323_dp
1064 : CASE ("OLYP")
1065 0 : s6 = 1.0000_dp
1066 0 : a1 = 0.5299_dp
1067 0 : s8 = 2.6205_dp
1068 0 : a2 = 2.8065_dp
1069 : CASE ("OPBE")
1070 0 : s6 = 1.0000_dp
1071 0 : a1 = 0.5512_dp
1072 0 : s8 = 3.3816_dp
1073 0 : a2 = 2.9444_dp
1074 : CASE ("OTPSS")
1075 0 : s6 = 1.0000_dp
1076 0 : a1 = 0.4634_dp
1077 0 : s8 = 2.7495_dp
1078 0 : a2 = 4.3153_dp
1079 : CASE ("PBE38")
1080 0 : s6 = 1.0000_dp
1081 0 : a1 = 0.3995_dp
1082 0 : s8 = 1.4623_dp
1083 0 : a2 = 5.1405_dp
1084 : CASE ("PBESOL")
1085 0 : s6 = 1.0000_dp
1086 0 : a1 = 0.4466_dp
1087 0 : s8 = 2.9491_dp
1088 0 : a2 = 6.1742_dp
1089 : CASE ("PTPSS")
1090 0 : s6 = 0.7500_dp
1091 0 : a1 = 0.0000_dp
1092 0 : s8 = 0.2804_dp
1093 0 : a2 = 6.5745_dp
1094 : CASE ("PWB6K")
1095 0 : s6 = 1.0000_dp
1096 0 : a1 = 0.1805_dp
1097 0 : s8 = 0.9383_dp
1098 0 : a2 = 7.7627_dp
1099 : CASE ("REVSSB")
1100 0 : s6 = 1.0000_dp
1101 0 : a1 = 0.4720_dp
1102 0 : s8 = 0.4389_dp
1103 0 : a2 = 4.0986_dp
1104 : CASE ("SSB")
1105 0 : s6 = 1.0000_dp
1106 0 : a1 = -0.0952_dp
1107 0 : s8 = -0.1744_dp
1108 0 : a2 = 5.2170_dp
1109 : CASE ("TPSSH")
1110 0 : s6 = 1.0000_dp
1111 0 : a1 = 0.4529_dp
1112 0 : s8 = 2.2382_dp
1113 0 : a2 = 4.6550_dp
1114 : CASE ("HCTH120")
1115 0 : s6 = 1.0000_dp
1116 0 : a1 = 0.3563_dp
1117 0 : s8 = 1.0821_dp
1118 0 : a2 = 4.3359_dp
1119 : CASE ("B2PLYP")
1120 0 : s6 = 0.6400_dp
1121 0 : a1 = 0.3065_dp
1122 0 : s8 = 0.9147_dp
1123 0 : a2 = 5.0570_dp
1124 : CASE ("B1LYP")
1125 0 : s6 = 1.0000_dp
1126 0 : a1 = 0.1986_dp
1127 0 : s8 = 2.1167_dp
1128 0 : a2 = 5.3875_dp
1129 : CASE ("B1P86")
1130 0 : s6 = 1.0000_dp
1131 0 : a1 = 0.4724_dp
1132 0 : s8 = 3.5681_dp
1133 0 : a2 = 4.9858_dp
1134 : CASE ("B3LYP", "SKALA", "SKALA-1.1", "SKALA1.1")
1135 4 : s6 = 1.0000_dp
1136 4 : a1 = 0.3981_dp
1137 4 : s8 = 1.9889_dp
1138 4 : a2 = 4.4211_dp
1139 : CASE ("B3P86")
1140 0 : s6 = 1.0000_dp
1141 0 : a1 = 0.4601_dp
1142 0 : s8 = 3.3211_dp
1143 0 : a2 = 4.9294_dp
1144 : CASE ("B97-1")
1145 0 : s6 = 1.0000_dp
1146 0 : a1 = 0.0000_dp
1147 0 : s8 = 0.4814_dp
1148 0 : a2 = 6.2279_dp
1149 : CASE ("B97-2")
1150 0 : s6 = 1.0000_dp
1151 0 : a1 = 0.0000_dp
1152 0 : s8 = 0.9448_dp
1153 0 : a2 = 5.4603_dp
1154 : CASE ("B97-D")
1155 0 : s6 = 1.0000_dp
1156 0 : a1 = 0.5545_dp
1157 0 : s8 = 2.2609_dp
1158 0 : a2 = 3.2297_dp
1159 : CASE ("B98")
1160 0 : s6 = 1.0000_dp
1161 0 : a1 = 0.0000_dp
1162 0 : s8 = 0.7086_dp
1163 0 : a2 = 6.0672_dp
1164 : CASE ("BLYP")
1165 8 : s6 = 1.0000_dp
1166 8 : a1 = 0.4298_dp
1167 8 : s8 = 2.6996_dp
1168 8 : a2 = 4.2359_dp
1169 : CASE ("BP86")
1170 2 : s6 = 1.0000_dp
1171 2 : a1 = 0.3946_dp
1172 2 : s8 = 3.2822_dp
1173 2 : a2 = 4.8516_dp
1174 : CASE ("DSD-BLYP")
1175 0 : s6 = 0.5000_dp
1176 0 : a1 = 0.0000_dp
1177 0 : s8 = 0.2130_dp
1178 0 : a2 = 6.0519_dp
1179 : CASE ("HCTH407")
1180 0 : s6 = 1.0000_dp
1181 0 : a1 = 0.0000_dp
1182 0 : s8 = 0.6490_dp
1183 0 : a2 = 4.8162_dp
1184 : CASE ("HISS")
1185 0 : s6 = 1.0000_dp
1186 0 : a1 = 0.0000_dp
1187 0 : s8 = 1.6112_dp
1188 0 : a2 = 7.3539_dp
1189 : CASE ("HSE03")
1190 0 : s6 = 1.0000_dp
1191 0 : a1 = 0.0000_dp
1192 0 : s8 = 1.1243_dp
1193 0 : a2 = 6.8889_dp
1194 : CASE ("HSE06")
1195 0 : s6 = 1.0000_dp
1196 0 : a1 = 0.3830_dp
1197 0 : s8 = 2.3100_dp
1198 0 : a2 = 5.6850_dp
1199 : CASE ("M11")
1200 0 : s6 = 1.0000_dp
1201 0 : a1 = 0.0000_dp
1202 0 : s8 = 2.8112_dp
1203 0 : a2 = 10.1389_dp
1204 : CASE ("MN12SX")
1205 0 : s6 = 1.0000_dp
1206 0 : a1 = 0.0983_dp
1207 0 : s8 = 1.1674_dp
1208 0 : a2 = 8.0259_dp
1209 : CASE ("MN15")
1210 0 : s6 = 1.0000_dp
1211 0 : a1 = 2.0971_dp
1212 0 : s8 = 0.7862_dp
1213 0 : a2 = 7.5923_dp
1214 : CASE ("MPWPW91")
1215 0 : s6 = 1.0000_dp
1216 0 : a1 = 0.3168_dp
1217 0 : s8 = 1.7974_dp
1218 0 : a2 = 4.7732_dp
1219 : CASE ("MPW1PW91")
1220 0 : s6 = 1.0000_dp
1221 0 : a1 = 0.3342_dp
1222 0 : s8 = 1.8744_dp
1223 0 : a2 = 4.9819_dp
1224 : CASE ("MPW1KCIS")
1225 0 : s6 = 1.0000_dp
1226 0 : a1 = 0.0576_dp
1227 0 : s8 = 1.0893_dp
1228 0 : a2 = 5.5314_dp
1229 : CASE ("MPWKCIS1K")
1230 0 : s6 = 1.0000_dp
1231 0 : a1 = 0.0855_dp
1232 0 : s8 = 1.2875_dp
1233 0 : a2 = 5.8961_dp
1234 : CASE ("N12SX")
1235 0 : s6 = 1.0000_dp
1236 0 : a1 = 0.3283_dp
1237 0 : s8 = 2.4900_dp
1238 0 : a2 = 5.7898_dp
1239 : CASE ("O3LYP")
1240 0 : s6 = 1.0000_dp
1241 0 : a1 = 0.0963_dp
1242 0 : s8 = 1.8171_dp
1243 0 : a2 = 5.9940_dp
1244 : CASE ("PBE0")
1245 2 : s6 = 1.0000_dp
1246 2 : a1 = 0.4145_dp
1247 2 : s8 = 1.2177_dp
1248 2 : a2 = 4.8593_dp
1249 : CASE ("PBE")
1250 20 : s6 = 1.0000_dp
1251 20 : a1 = 0.4289_dp
1252 20 : s8 = 0.7875_dp
1253 20 : a2 = 4.4407_dp
1254 : CASE ("PBEHPBE")
1255 0 : s6 = 1.0000_dp
1256 0 : a1 = 0.0000_dp
1257 0 : s8 = 1.1152_dp
1258 0 : a2 = 6.7184_dp
1259 : CASE ("PBEH1PBE")
1260 0 : s6 = 1.0000_dp
1261 0 : a1 = 0.0000_dp
1262 0 : s8 = 1.4877_dp
1263 0 : a2 = 7.0385_dp
1264 : CASE ("PBE1KCIS")
1265 0 : s6 = 1.0000_dp
1266 0 : a1 = 0.0000_dp
1267 0 : s8 = 0.7688_dp
1268 0 : a2 = 6.2794_dp
1269 : CASE ("PW1PW")
1270 0 : s6 = 1.0000_dp
1271 0 : a1 = 0.3807_dp
1272 0 : s8 = 2.3363_dp
1273 0 : a2 = 5.8844_dp
1274 : CASE ("PW6B95")
1275 0 : s6 = 1.0000_dp
1276 0 : a1 = 0.2076_dp
1277 0 : s8 = 0.7257_dp
1278 0 : a2 = 6.3750_dp
1279 : CASE ("PWPB95")
1280 0 : s6 = 0.8200_dp
1281 0 : a1 = 0.0000_dp
1282 0 : s8 = 0.2904_dp
1283 0 : a2 = 7.3141_dp
1284 : CASE ("R2SCAN")
1285 : ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1286 0 : s6 = 1.00000000_dp
1287 0 : a1 = 0.49484001_dp
1288 0 : s8 = 0.78981345_dp
1289 0 : a2 = 5.73083694_dp
1290 : CASE ("R2SCAN0")
1291 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1292 0 : s6 = 1.0000_dp
1293 0 : a1 = 0.4534_dp
1294 0 : s8 = 1.1846_dp
1295 0 : a2 = 5.8972_dp
1296 : CASE ("R2SCAN50")
1297 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1298 0 : s6 = 1.0000_dp
1299 0 : a1 = 0.4311_dp
1300 0 : s8 = 1.3294_dp
1301 0 : a2 = 5.9240_dp
1302 : CASE ("R2SCANH")
1303 : ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1304 0 : s6 = 1.0000_dp
1305 0 : a1 = 0.4709_dp
1306 0 : s8 = 1.1236_dp
1307 0 : a2 = 5.9157_dp
1308 : CASE ("REVPBE0")
1309 0 : s6 = 1.0000_dp
1310 0 : a1 = 0.4679_dp
1311 0 : s8 = 1.7588_dp
1312 0 : a2 = 3.7619_dp
1313 : CASE ("REVPBE38")
1314 0 : s6 = 1.0000_dp
1315 0 : a1 = 0.4309_dp
1316 0 : s8 = 1.4760_dp
1317 0 : a2 = 3.9446_dp
1318 : CASE ("REVPBE")
1319 0 : s6 = 1.0000_dp
1320 0 : a1 = 0.5238_dp
1321 0 : s8 = 2.3550_dp
1322 0 : a2 = 3.5016_dp
1323 : CASE ("REVTPSS")
1324 0 : s6 = 1.0000_dp
1325 0 : a1 = 0.4426_dp
1326 0 : s8 = 1.4023_dp
1327 0 : a2 = 4.4723_dp
1328 : CASE ("REVTPSS0")
1329 0 : s6 = 1.0000_dp
1330 0 : a1 = 0.2218_dp
1331 0 : s8 = 1.6151_dp
1332 0 : a2 = 5.7985_dp
1333 : CASE ("REVTPSSH")
1334 0 : s6 = 1.0000_dp
1335 0 : a1 = 0.2660_dp
1336 0 : s8 = 1.4076_dp
1337 0 : a2 = 5.3761_dp
1338 : CASE ("RPBE")
1339 0 : s6 = 1.0000_dp
1340 0 : a1 = 0.1820_dp
1341 0 : s8 = 0.8318_dp
1342 0 : a2 = 4.0094_dp
1343 : CASE ("RPW86PBE")
1344 0 : s6 = 1.0000_dp
1345 0 : a1 = 0.4613_dp
1346 0 : s8 = 1.3845_dp
1347 0 : a2 = 4.5062_dp
1348 : CASE ("RSCAN")
1349 : ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1350 0 : s6 = 1.00000000_dp
1351 0 : a1 = 0.47023427_dp
1352 0 : s8 = 1.08859014_dp
1353 0 : a2 = 5.73408312_dp
1354 : CASE ("SCAN")
1355 0 : s6 = 1.0000_dp
1356 0 : a1 = 0.538_dp
1357 0 : s8 = 0.0000_dp
1358 0 : a2 = 5.420_dp
1359 : CASE ("SOGGA11X")
1360 0 : s6 = 1.0000_dp
1361 0 : a1 = 0.1330_dp
1362 0 : s8 = 1.1426_dp
1363 0 : a2 = 5.7381_dp
1364 : CASE ("TPSS0")
1365 0 : s6 = 1.0000_dp
1366 0 : a1 = 0.3768_dp
1367 0 : s8 = 1.2576_dp
1368 0 : a2 = 4.5865_dp
1369 : CASE ("TPSS1KCIS")
1370 0 : s6 = 1.0000_dp
1371 0 : a1 = 0.0000_dp
1372 0 : s8 = 1.0542_dp
1373 0 : a2 = 6.0201_dp
1374 : CASE ("TPSS")
1375 2 : s6 = 1.0000_dp
1376 2 : a1 = 0.4535_dp
1377 2 : s8 = 1.9435_dp
1378 2 : a2 = 4.4752_dp
1379 : CASE ("THCTH")
1380 0 : s6 = 1.0000_dp
1381 0 : a1 = 0.0000_dp
1382 0 : s8 = 1.2626_dp
1383 0 : a2 = 5.6162_dp
1384 : CASE ("THCTHHYB")
1385 0 : s6 = 1.0000_dp
1386 0 : a1 = 0.0000_dp
1387 0 : s8 = 0.9585_dp
1388 0 : a2 = 6.2303_dp
1389 : CASE ("XLYP")
1390 0 : s6 = 1.0000_dp
1391 0 : a1 = 0.0809_dp
1392 0 : s8 = 1.5669_dp
1393 0 : a2 = 5.3166_dp
1394 : CASE ("X3LYP")
1395 0 : s6 = 1.0000_dp
1396 0 : a1 = 0.2022_dp
1397 0 : s8 = 1.5744_dp
1398 42 : a2 = 5.4184_dp
1399 : END SELECT
1400 :
1401 42 : END SUBROUTINE qs_scaling_dftd3bj
1402 :
1403 : ! **************************************************************************************************
1404 : !> \brief ...
1405 : !> \param cell ...
1406 : !> \param ncell ...
1407 : !> \return ...
1408 : ! **************************************************************************************************
1409 3999088 : FUNCTION cellhash(cell, ncell) RESULT(hash)
1410 : INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1411 : INTEGER :: hash
1412 :
1413 : INTEGER :: ix, iy, iz, nx, ny, nz
1414 :
1415 15996352 : CPASSERT(ALL(ABS(cell) <= ncell))
1416 :
1417 3999088 : ix = cell(1)
1418 3999088 : IF (ix /= 0) THEN
1419 3432888 : ix = 2*ABS(ix) - (1 + SIGN(1, ix))/2
1420 : END IF
1421 3999088 : iy = cell(2)
1422 3999088 : IF (iy /= 0) THEN
1423 3432900 : iy = 2*ABS(iy) - (1 + SIGN(1, iy))/2
1424 : END IF
1425 3999088 : iz = cell(3)
1426 3999088 : IF (iz /= 0) THEN
1427 3432900 : iz = 2*ABS(iz) - (1 + SIGN(1, iz))/2
1428 : END IF
1429 :
1430 3999088 : nx = 2*ncell(1) + 1
1431 3999088 : ny = 2*ncell(2) + 1
1432 3999088 : nz = 2*ncell(3) + 1
1433 :
1434 3999088 : hash = ix*ny*nz + iy*nz + iz + 1
1435 :
1436 3999088 : END FUNCTION cellhash
1437 : ! **************************************************************************************************
1438 :
1439 : END MODULE qs_dispersion_utils
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