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qs_dispersion_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Set disperson types for DFT calculations
10!> \author JGH (04.2014)
11! **************************************************************************************************
12MODULE 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_vdw_fun_nonloc, xc_vdw_fun_pairpot
23 USE input_section_types, ONLY: section_vals_get_subs_vals,&
24 section_vals_type,&
25 section_vals_val_get
26 USE kinds, ONLY: default_string_length,&
27 dp
28 USE physcon, ONLY: bohr,&
29 kjmol
30 USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
31 qs_dispersion_type
32 USE qs_environment_types, ONLY: get_qs_env,&
33 qs_environment_type
34 USE qs_kind_types, ONLY: get_qs_kind,&
35 qs_kind_type
36 USE string_utilities, ONLY: uppercase
37#include "./base/base_uses.f90"
38
39 IMPLICIT NONE
40
41 PRIVATE
42
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
44
45 PUBLIC :: qs_dispersion_env_set, qs_write_dispersion
46 PUBLIC :: cellhash
47
48! **************************************************************************************************
49CONTAINS
50! **************************************************************************************************
51!> \brief ...
52!> \param dispersion_env ...
53!> \param xc_section ...
54! **************************************************************************************************
55 SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
56 TYPE(qs_dispersion_type), POINTER :: dispersion_env
57 TYPE(section_vals_type), POINTER :: xc_section
58
59 LOGICAL :: exfun, explicit
60 REAL(dp), POINTER :: params(:), scal(:)
61 TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
62 xc_fun_section
63
64 cpassert(ASSOCIATED(dispersion_env))
65
66 ! set general defaults
67 dispersion_env%doabc = .false.
68 dispersion_env%c9cnst = .false.
69 dispersion_env%lrc = .false.
70 dispersion_env%srb = .false.
71 dispersion_env%verbose = .false.
72 dispersion_env%nd3_exclude_pair = 0
73 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
74 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
75 dispersion_env%d3_exclude_pair)
76 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
77 dispersion_env%d2y_dx2)
78 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
79 NULLIFY (dispersion_env%dftd_section)
80 NULLIFY (vdw_section, xc_fun_section)
81 vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
82 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
83 CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
84 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
85 NULLIFY (pp_section)
86 pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
87 CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
88 CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
89 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
90 ! functional parameters for Grimme D2 type
91 CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
92 CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
93 IF (.NOT. explicit) THEN
94 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
95 IF (.NOT. exfun) THEN
96 CALL cp_abort(__location__, "D2 vdW REFERENCE_FUNCTIONAL expected a second parameter "// &
97 "(example REFERENCE_FUNCTIONAL PBE). "// &
98 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
99 "for a full list of supported functionals")
100 END IF
101 CALL qs_scaling_dftd2(dispersion_env%scaling, vdw_section)
102 ELSE
103 CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
104 END IF
105 ELSE
106 dispersion_env%exp_pre = 0._dp
107 dispersion_env%scaling = 0._dp
108 END IF
109 IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
110 dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
111 ! functional parameters for Grimme DFT-D3 type
112 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
113 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
114 CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
115 CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
116 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
117 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
118 dispersion_env%srb_params(1:4) = params(1:4)
119 ! KG corrections
120 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
121 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
122 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
123 CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
124 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
125 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
126 END IF
127 IF (.NOT. explicit) THEN
128 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
129 IF (.NOT. exfun) THEN
130 CALL cp_abort(__location__, "D3 vdW REFERENCE_FUNCTIONAL expected a second parameter "// &
131 "(example REFERENCE_FUNCTIONAL PBE). "// &
132 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
133 "list of supported functionals")
134 ELSE
135 CALL section_vals_val_get(vdw_section, &
136 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
137 c_val=dispersion_env%ref_functional)
138 END IF
139 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
140 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, &
141 dispersion_env%s8, vdw_section)
142 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
143 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
144 dispersion_env%a2, vdw_section)
145 END IF
146 ELSE
147 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
148 ! zero damping
149 CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
150 dispersion_env%s6 = scal(1)
151 dispersion_env%sr6 = scal(2)
152 dispersion_env%s8 = scal(3)
153 dispersion_env%a1 = 0.0_dp
154 dispersion_env%a2 = 0.0_dp
155 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
156 ! BJ damping
157 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
158 dispersion_env%s6 = scal(1)
159 dispersion_env%a1 = scal(2)
160 dispersion_env%s8 = scal(3)
161 dispersion_env%a2 = scal(4)
162 dispersion_env%sr6 = 0.0_dp
163 END IF
164 END IF
165 ELSE
166 dispersion_env%s6 = 0._dp
167 dispersion_env%sr6 = 0._dp
168 dispersion_env%s8 = 0._dp
169 dispersion_env%a1 = 0._dp
170 dispersion_env%a2 = 0._dp
171 dispersion_env%eps_cn = 0._dp
172 END IF
173 IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
174 CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
175 IF (.NOT. explicit) THEN
176 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
177 IF (.NOT. exfun) THEN
178 cpabort("D4 vdW REFERENCE_FUNCTIONAL or D4_SCALING expected")
179 ELSE
180 CALL section_vals_val_get(vdw_section, &
181 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
182 c_val=dispersion_env%ref_functional)
183 END IF
184 ELSE
185 CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
186 dispersion_env%s6 = scal(1)
187 dispersion_env%a1 = scal(2)
188 dispersion_env%s8 = scal(3)
189 dispersion_env%a2 = scal(4)
190 dispersion_env%sr6 = 0.0_dp
191 dispersion_env%ref_functional = "none"
192 END IF
193 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
194 CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
195 l_val=dispersion_env%d4_reference_code)
196 CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
197 CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
198 CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
199 CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
200 !C9 term default=T for D4
201 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
202 IF (exfun) THEN
203 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
204 ELSE
205 dispersion_env%doabc = .true.
206 END IF
207 END IF
208 CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
209 CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
210 c_val=dispersion_env%parameter_file_name)
211 ! set DFTD section for output handling
212 dispersion_env%dftd_section => pp_section
213 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
214 NULLIFY (nl_section)
215 nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
216 CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
217 CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
218 c_val=dispersion_env%kernel_file_name)
219 CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
220 CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
221 CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
222 CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
223 dispersion_env%b_value = params(1)
224 dispersion_env%c_value = params(2)
225 END IF
226 END SUBROUTINE qs_dispersion_env_set
227
228! **************************************************************************************************
229!> \brief ...
230!> \param qs_env ...
231!> \param dispersion_env ...
232!> \param ounit ...
233! **************************************************************************************************
234 SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
235 TYPE(qs_environment_type), POINTER :: qs_env
236 TYPE(qs_dispersion_type), POINTER :: dispersion_env
237 INTEGER, INTENT(in), OPTIONAL :: ounit
238
239 CHARACTER(LEN=2) :: symbol
240 INTEGER :: i, ikind, nkind, output_unit
241 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
242 TYPE(cp_logger_type), POINTER :: logger
243 TYPE(qs_atom_dispersion_type), POINTER :: disp
244 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
245 TYPE(section_vals_type), POINTER :: dft_section
246
247 IF (PRESENT(ounit)) THEN
248 output_unit = ounit
249 ELSE
250 NULLIFY (logger)
251 logger => cp_get_default_logger()
252
253 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
254 output_unit = cp_print_key_unit_nr(logger, dft_section, &
255 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
256 END IF
257
258 IF (output_unit > 0) THEN
259 ! vdW type specific output
260 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
261 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
262 ! Pair potentials
263 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
264 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
265 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
266 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
267 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
268 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
269 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
270 nkind = SIZE(atomic_kind_set)
271 DO ikind = 1, nkind
272 CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
273 CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
274 IF (disp%defined) THEN
275 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
276 "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
277 symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
278 ELSE
279 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
280 END IF
281 END DO
282 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
283 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
284 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
285 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
286 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
287 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
288 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
289 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
290 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
291 IF (dispersion_env%nd3_exclude_pair > 0) THEN
292 DO i = 1, dispersion_env%nd3_exclude_pair
293 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
294 dispersion_env%d3_exclude_pair(i, :)
295 END DO
296 END IF
297 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
298 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
299 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
300 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
301 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
302 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
303 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
304 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
305 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
306 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
307 IF (dispersion_env%nd3_exclude_pair > 0) THEN
308 DO i = 1, dispersion_env%nd3_exclude_pair
309 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
310 dispersion_env%d3_exclude_pair(i, :)
311 END DO
312 END IF
313 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
314 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.6.0)')")
315 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
316 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
317 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
318 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
319 END IF
320 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
321 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
322 WRITE (output_unit, &
323 fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
324 WRITE (output_unit, &
325 fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
326 WRITE (output_unit, &
327 fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
328 WRITE (output_unit, &
329 fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
330 SELECT CASE (dispersion_env%nl_type)
331 CASE DEFAULT
332 ! unknown functional
333 cpabort("")
334 CASE (vdw_nl_drsll)
335 WRITE (output_unit, &
336 fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
337 CASE (vdw_nl_lmkll)
338 WRITE (output_unit, &
339 fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
340 CASE (vdw_nl_rvv10)
341 WRITE (output_unit, &
342 fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
343 END SELECT
344 IF (dispersion_env%verbose) THEN
345 WRITE (output_unit, &
346 fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
347 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
348 dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
349 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
350 WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
351 WRITE (output_unit, &
352 fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
353 dispersion_env%pw_cutoff
354 END IF
355 END IF
356 END IF
357 IF (.NOT. PRESENT(ounit)) THEN
358 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
359 "PRINT%DFT_CONTROL_PARAMETERS")
360 END IF
361
362 END SUBROUTINE qs_write_dispersion
363
364! **************************************************************************************************
365!> \brief ...
366!> \param scaling ...
367!> \param vdw_section ...
368! **************************************************************************************************
369 SUBROUTINE qs_scaling_dftd2(scaling, vdw_section)
370 REAL(kind=dp), INTENT(inout) :: scaling
371 TYPE(section_vals_type), POINTER :: vdw_section
372
373 CHARACTER(LEN=default_string_length) :: functional
374
375 CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
376
377 SELECT CASE (trim(functional))
378 CASE DEFAULT
379 ! unknown functional
380 cpabort("No DFT-D2 s6 value available for this functional:"//trim(functional))
381 CASE ("BLYP")
382 scaling = 1.20_dp
383 CASE ("B3LYP")
384 scaling = 1.05_dp
385 CASE ("TPSS")
386 scaling = 1.00_dp
387 CASE ("PBE")
388 scaling = 0.75_dp
389 CASE ("PBE0")
390 scaling = 0.6_dp
391 CASE ("B2PLYP")
392 scaling = 0.55_dp
393 CASE ("BP86")
394 scaling = 1.05_dp
395 CASE ("B97")
396 scaling = 1.25_dp
397 END SELECT
398
399 END SUBROUTINE qs_scaling_dftd2
400
401! **************************************************************************************************
402!> \brief ...
403!> \param s6 ...
404!> \param sr6 ...
405!> \param s8 ...
406!> \param vdw_section ...
407! **************************************************************************************************
408 SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, vdw_section)
409
410 REAL(kind=dp), INTENT(inout) :: s6, sr6, s8
411 TYPE(section_vals_type), POINTER :: vdw_section
412
413 CHARACTER(LEN=default_string_length) :: functional
414
415 CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
416 CALL uppercase(functional)
417 ! values for different functionals from:
418 ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3
419 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
420 SELECT CASE (trim(functional))
421 CASE DEFAULT
422 ! unknown functional
423 cpabort("No DFT-D3 values available for this functional:"//trim(functional))
424 CASE ("B1B95")
425 s6 = 1.000_dp
426 sr6 = 1.613_dp
427 s8 = 1.868_dp
428 CASE ("B2GPPLYP")
429 ! L. Goerigk and S. Grimme
430 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
431 s6 = 0.56_dp
432 sr6 = 1.586_dp
433 s8 = 0.760_dp
434 CASE ("B2PLYP")
435 ! L. Goerigk and S. Grimme
436 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
437 s6 = 0.64_dp
438 sr6 = 1.427_dp
439 s8 = 1.022_dp
440 CASE ("DSD-BLYP")
441 ! L. Goerigk and S. Grimme
442 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
443 s6 = 0.50_dp
444 sr6 = 1.569_dp
445 s8 = 0.705_dp
446 CASE ("B3LYP")
447 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
448 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
449 s6 = 1.000_dp
450 sr6 = 1.261_dp
451 s8 = 1.703_dp
452 CASE ("B97-D")
453 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
454 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
455 s6 = 1.000_dp
456 sr6 = 0.892_dp
457 s8 = 0.909_dp
458 CASE ("BHLYP")
459 s6 = 1.000_dp
460 sr6 = 1.370_dp
461 s8 = 1.442_dp
462 CASE ("BLYP")
463 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
464 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
465 s6 = 1.000_dp
466 sr6 = 1.094_dp
467 s8 = 1.682_dp
468 CASE ("BP86")
469 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
470 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
471 s6 = 1.000_dp
472 sr6 = 1.139_dp
473 s8 = 1.683_dp
474 CASE ("BPBE")
475 s6 = 1.000_dp
476 sr6 = 1.087_dp
477 s8 = 2.033_dp
478 CASE ("MPWLYP")
479 s6 = 1.000_dp
480 sr6 = 1.239_dp
481 s8 = 1.098_dp
482 CASE ("PBE")
483 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
484 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
485 s6 = 1.000_dp
486 sr6 = 1.217_dp
487 s8 = 0.722_dp
488 CASE ("PBEHPBE")
489 s6 = 1.000_dp
490 sr6 = 1.5703_dp
491 s8 = 1.4010_dp
492 CASE ("PBE0")
493 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
494 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
495 s6 = 1.000_dp
496 sr6 = 1.287_dp
497 s8 = 0.928_dp
498 CASE ("PW6B95")
499 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
500 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
501 s6 = 1.000_dp
502 sr6 = 1.532_dp
503 s8 = 0.862_dp
504 CASE ("PWB6K")
505 s6 = 1.000_dp
506 sr6 = 1.660_dp
507 s8 = 0.550_dp
508 CASE ("REVPBE")
509 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
510 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
511 s6 = 1.000_dp
512 sr6 = 0.923_dp
513 s8 = 1.010_dp
514 CASE ("RPBE")
515 s6 = 1.000_dp
516 sr6 = 0.872_dp
517 s8 = 0.514_dp
518 CASE ("TPSS")
519 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
520 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
521 s6 = 1.000_dp
522 sr6 = 1.166_dp
523 s8 = 1.105_dp
524 CASE ("TPSS0")
525 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
526 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
527 s6 = 1.000_dp
528 sr6 = 1.252_dp
529 s8 = 1.242_dp
530 CASE ("TPSSH")
531 s6 = 1.000_dp
532 sr6 = 1.223_dp
533 s8 = 1.219_dp
534 CASE ("B1LYP")
535 s6 = 1.000_dp
536 sr6 = 1.3725_dp
537 s8 = 1.9467_dp
538 CASE ("B1P86")
539 s6 = 1.000_dp
540 sr6 = 1.1815_dp
541 s8 = 1.1209_dp
542 CASE ("B3P86")
543 s6 = 1.000_dp
544 sr6 = 1.1897_dp
545 s8 = 1.1961_dp
546 CASE ("B3PW91")
547 s6 = 1.000_dp
548 sr6 = 1.176_dp
549 s8 = 1.775_dp
550 CASE ("BMK")
551 s6 = 1.000_dp
552 sr6 = 1.931_dp
553 s8 = 2.168_dp
554 CASE ("CAMB3LYP")
555 s6 = 1.000_dp
556 sr6 = 1.378_dp
557 s8 = 1.217_dp
558 CASE ("LCWPBE")
559 s6 = 1.000_dp
560 sr6 = 1.355_dp
561 s8 = 1.279_dp
562 CASE ("M052X")
563 s6 = 1.000_dp
564 sr6 = 1.417_dp
565 s8 = 0.000_dp
566 CASE ("M05")
567 s6 = 1.000_dp
568 sr6 = 1.373_dp
569 s8 = 0.595_dp
570 CASE ("M062X")
571 s6 = 1.000_dp
572 sr6 = 1.619_dp
573 s8 = 0.000_dp
574 CASE ("M06HF")
575 s6 = 1.000_dp
576 sr6 = 1.446_dp
577 s8 = 0.000_dp
578 CASE ("M06L")
579 s6 = 1.000_dp
580 sr6 = 1.581_dp
581 s8 = 0.000_dp
582 CASE ("M06N")
583 s6 = 1.000_dp
584 sr6 = 1.325_dp
585 s8 = 0.000_dp
586 CASE ("HCTH120")
587 s6 = 1.000_dp
588 sr6 = 1.221_dp
589 s8 = 1.206_dp
590 CASE ("HCTH407")
591 s6 = 1.000_dp
592 sr6 = 4.0426_dp
593 s8 = 2.7694_dp
594 CASE ("MPW2PLYP")
595 s6 = 1.000_dp
596 sr6 = 1.5527_dp
597 s8 = 0.7529_dp
598 CASE ("PKZB")
599 s6 = 1.000_dp
600 sr6 = 0.6327_dp
601 s8 = 0.000_dp
602 CASE ("PTPSS")
603 s6 = 0.750_dp
604 sr6 = 1.541_dp
605 s8 = 0.879_dp
606 CASE ("PWPB95")
607 s6 = 0.820_dp
608 sr6 = 1.557_dp
609 s8 = 0.705_dp
610 CASE ("OLYP")
611 s6 = 1.000_dp
612 sr6 = 0.806_dp
613 s8 = 1.764_dp
614 CASE ("OPBE")
615 s6 = 1.000_dp
616 sr6 = 0.837_dp
617 s8 = 2.055_dp
618 CASE ("OTPSS")
619 s6 = 1.000_dp
620 sr6 = 1.128_dp
621 s8 = 1.494_dp
622 CASE ("PBE1KCIS")
623 s6 = 1.000_dp
624 sr6 = 3.6355_dp
625 s8 = 1.7934_dp
626 CASE ("PBE38")
627 s6 = 1.000_dp
628 sr6 = 1.333_dp
629 s8 = 0.998_dp
630 CASE ("PBEH1PBE")
631 s6 = 1.000_dp
632 sr6 = 1.3719_dp
633 s8 = 1.0430_dp
634 CASE ("PBESOL")
635 s6 = 1.000_dp
636 sr6 = 1.345_dp
637 s8 = 0.612_dp
638 CASE ("REVSSB")
639 s6 = 1.000_dp
640 sr6 = 1.221_dp
641 s8 = 0.560_dp
642 CASE ("REVTPSS")
643 s6 = 1.000_dp
644 sr6 = 1.3491_dp
645 s8 = 1.3666_dp
646 CASE ("SSB")
647 s6 = 1.000_dp
648 sr6 = 1.215_dp
649 s8 = 0.663_dp
650 CASE ("B97-1")
651 s6 = 1.000_dp
652 sr6 = 3.7924_dp
653 s8 = 1.6418_dp
654 CASE ("B97-2")
655 s6 = 1.000_dp
656 sr6 = 1.7066_dp
657 s8 = 2.4661_dp
658 CASE ("B98")
659 s6 = 1.000_dp
660 sr6 = 2.6895_dp
661 s8 = 1.9078_dp
662 CASE ("BOP")
663 s6 = 1.000_dp
664 sr6 = 0.929_dp
665 s8 = 1.975_dp
666 CASE ("HISS")
667 s6 = 1.000_dp
668 sr6 = 1.3338_dp
669 s8 = 0.7615_dp
670 CASE ("HSE03")
671 s6 = 1.000_dp
672 sr6 = 1.3944_dp
673 s8 = 1.0156_dp
674 CASE ("HSE06")
675 s6 = 1.000_dp
676 sr6 = 1.129_dp
677 s8 = 0.109_dp
678 CASE ("M08HX")
679 s6 = 1.000_dp
680 sr6 = 1.6247_dp
681 s8 = 0.000_dp
682 CASE ("MN15L")
683 s6 = 1.000_dp
684 sr6 = 3.3388_dp
685 s8 = 0.000_dp
686 CASE ("MPWPW91")
687 s6 = 1.0000_dp
688 sr6 = 1.3725_dp
689 s8 = 1.9467_dp
690 CASE ("MPW1B95")
691 s6 = 1.000_dp
692 sr6 = 1.605_dp
693 s8 = 1.118_dp
694 CASE ("MPW1KCIS")
695 s6 = 1.000_dp
696 sr6 = 1.7231_dp
697 s8 = 2.2917_dp
698 CASE ("MPW1LYP")
699 s6 = 1.000_dp
700 sr6 = 2.0512_dp
701 s8 = 1.9529_dp
702 CASE ("MPW1PW91")
703 s6 = 1.000_dp
704 sr6 = 1.2892_dp
705 s8 = 1.4758_dp
706 CASE ("MPWB1K")
707 s6 = 1.000_dp
708 sr6 = 1.671_dp
709 s8 = 1.061_dp
710 CASE ("MPWKCIS1K")
711 s6 = 1.000_dp
712 sr6 = 1.4853_dp
713 s8 = 1.7553_dp
714 CASE ("O3LYP")
715 s6 = 1.000_dp
716 sr6 = 1.4060_dp
717 s8 = 1.8058_dp
718 CASE ("PW1PW")
719 s6 = 1.000_dp
720 sr6 = 1.4968_dp
721 s8 = 1.1786_dp
722 CASE ("PW91P86")
723 s6 = 1.0000_dp
724 sr6 = 2.1040_dp
725 s8 = 0.8747_dp
726 CASE ("REVPBE0")
727 s6 = 1.000_dp
728 sr6 = 0.949_dp
729 s8 = 0.792_dp
730 CASE ("REVPBE38")
731 s6 = 1.000_dp
732 sr6 = 1.021_dp
733 s8 = 0.862_dp
734 CASE ("REVTPSSh")
735 s6 = 1.000_dp
736 sr6 = 1.3224_dp
737 s8 = 1.2504_dp
738 CASE ("REVTPSS0")
739 s6 = 1.000_dp
740 sr6 = 1.2881_dp
741 s8 = 1.0649_dp
742 CASE ("TPSS1KCIS")
743 s6 = 1.000_dp
744 sr6 = 1.7729_dp
745 s8 = 2.0902_dp
746 CASE ("THCTHHYB")
747 s6 = 1.000_dp
748 sr6 = 1.5001_dp
749 s8 = 1.6302_dp
750 CASE ("RPW86PBE")
751 s6 = 1.000_dp
752 sr6 = 1.224_dp
753 s8 = 0.901_dp
754 CASE ("SCAN")
755 s6 = 1.000_dp
756 sr6 = 1.324_dp
757 s8 = 0.000_dp
758 CASE ("THCTH")
759 s6 = 1.000_dp
760 sr6 = 0.932_dp
761 s8 = 0.5662_dp
762 CASE ("XLYP")
763 s6 = 1.0000_dp
764 sr6 = 0.9384_dp
765 s8 = 0.7447_dp
766 CASE ("X3LYP")
767 s6 = 1.000_dp
768 sr6 = 1.0000_dp
769 s8 = 0.2990_dp
770 END SELECT
771
772 END SUBROUTINE qs_scaling_dftd3
773
774! **************************************************************************************************
775!> \brief ...
776!> \param s6 ...
777!> \param a1 ...
778!> \param s8 ...
779!> \param a2 ...
780!> \param vdw_section ...
781! **************************************************************************************************
782 SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, vdw_section)
783 REAL(kind=dp), INTENT(inout) :: s6, a1, s8, a2
784 TYPE(section_vals_type), POINTER :: vdw_section
785
786 CHARACTER(LEN=default_string_length) :: functional
787
788 CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
789
790 ! values for different functionals from:
791 ! http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html
792 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
793 SELECT CASE (trim(functional))
794 CASE DEFAULT
795 ! unknown functional
796 cpabort("No DFT-D3(BJ) values available for this functional:"//trim(functional))
797 CASE ("B1B95")
798 s6 = 1.0000_dp
799 a1 = 0.2092_dp
800 s8 = 1.4507_dp
801 a2 = 5.5545_dp
802 CASE ("B2GPPLYP")
803 s6 = 0.5600_dp
804 a1 = 0.0000_dp
805 s8 = 0.2597_dp
806 a2 = 6.3332_dp
807 CASE ("B3PW91")
808 s6 = 1.0000_dp
809 a1 = 0.4312_dp
810 s8 = 2.8524_dp
811 a2 = 4.4693_dp
812 CASE ("BHLYP")
813 s6 = 1.0000_dp
814 a1 = 0.2793_dp
815 s8 = 1.0354_dp
816 a2 = 4.9615_dp
817 CASE ("BMK")
818 s6 = 1.0000_dp
819 a1 = 0.1940_dp
820 s8 = 2.0860_dp
821 a2 = 5.9197_dp
822 CASE ("BOP")
823 s6 = 1.0000_dp
824 a1 = 0.4870_dp
825 s8 = 3.2950_dp
826 a2 = 3.5043_dp
827 CASE ("BPBE")
828 s6 = 1.0000_dp
829 a1 = 0.4567_dp
830 s8 = 4.0728_dp
831 a2 = 4.3908_dp
832 CASE ("B97-3c")
833 s6 = 1.0000_dp
834 a1 = 0.3700_dp
835 s8 = 1.5000_dp
836 a2 = 4.1000_dp
837 CASE ("CAMB3LYP")
838 s6 = 1.0000_dp
839 a1 = 0.3708_dp
840 s8 = 2.0674_dp
841 a2 = 5.4743_dp
842 CASE ("DSDBLYP")
843 s6 = 0.5000_dp
844 a1 = 0.0000_dp
845 s8 = 0.2130_dp
846 a2 = 6.0519_dp
847 CASE ("DSDPBEP86")
848 s6 = 0.4180_dp
849 a1 = 0.0000_dp
850 s8 = 0.0000_dp
851 a2 = 5.6500_dp
852 CASE ("DSDPBEB95")
853 s6 = 0.6100_dp
854 a1 = 0.0000_dp
855 s8 = 0.0000_dp
856 a2 = 6.2000_dp
857 CASE ("LCWPBE")
858 s6 = 1.0000_dp
859 a1 = 0.3919_dp
860 s8 = 1.8541_dp
861 a2 = 5.0897_dp
862 CASE ("LCWhPBE")
863 s6 = 1.0000_dp
864 a1 = 0.2746_dp
865 s8 = 1.1908_dp
866 a2 = 5.3157_dp
867 CASE ("MPW1B95")
868 s6 = 1.0000_dp
869 a1 = 0.1955_dp
870 s8 = 1.0508_dp
871 a2 = 6.4177_dp
872 CASE ("MPW2PLYP")
873 s6 = 0.6600_dp
874 a1 = 0.4105_dp
875 s8 = 0.6223_dp
876 a2 = 5.0136_dp
877 CASE ("MPWB1K")
878 s6 = 1.0000_dp
879 a1 = 0.1474_dp
880 s8 = 0.9499_dp
881 a2 = 6.6223_dp
882 CASE ("MPWLYP")
883 s6 = 1.0000_dp
884 a1 = 0.4831_dp
885 s8 = 2.0077_dp
886 a2 = 4.5323_dp
887 CASE ("OLYP")
888 s6 = 1.0000_dp
889 a1 = 0.5299_dp
890 s8 = 2.6205_dp
891 a2 = 2.8065_dp
892 CASE ("OPBE")
893 s6 = 1.0000_dp
894 a1 = 0.5512_dp
895 s8 = 3.3816_dp
896 a2 = 2.9444_dp
897 CASE ("OTPSS")
898 s6 = 1.0000_dp
899 a1 = 0.4634_dp
900 s8 = 2.7495_dp
901 a2 = 4.3153_dp
902 CASE ("PBE38")
903 s6 = 1.0000_dp
904 a1 = 0.3995_dp
905 s8 = 1.4623_dp
906 a2 = 5.1405_dp
907 CASE ("PBEsol")
908 s6 = 1.0000_dp
909 a1 = 0.4466_dp
910 s8 = 2.9491_dp
911 a2 = 6.1742_dp
912 CASE ("PTPSS")
913 s6 = 0.7500_dp
914 a1 = 0.0000_dp
915 s8 = 0.2804_dp
916 a2 = 6.5745_dp
917 CASE ("PWB6K")
918 s6 = 1.0000_dp
919 a1 = 0.1805_dp
920 s8 = 0.9383_dp
921 a2 = 7.7627_dp
922 CASE ("revSSB")
923 s6 = 1.0000_dp
924 a1 = 0.4720_dp
925 s8 = 0.4389_dp
926 a2 = 4.0986_dp
927 CASE ("SSB")
928 s6 = 1.0000_dp
929 a1 = -0.0952_dp
930 s8 = -0.1744_dp
931 a2 = 5.2170_dp
932 CASE ("TPSSh")
933 s6 = 1.0000_dp
934 a1 = 0.4529_dp
935 s8 = 2.2382_dp
936 a2 = 4.6550_dp
937 CASE ("HCTH120")
938 s6 = 1.0000_dp
939 a1 = 0.3563_dp
940 s8 = 1.0821_dp
941 a2 = 4.3359_dp
942 CASE ("B2PLYP")
943 s6 = 0.6400_dp
944 a1 = 0.3065_dp
945 s8 = 0.9147_dp
946 a2 = 5.0570_dp
947 CASE ("B1LYP")
948 s6 = 1.0000_dp
949 a1 = 0.1986_dp
950 s8 = 2.1167_dp
951 a2 = 5.3875_dp
952 CASE ("B1P86")
953 s6 = 1.0000_dp
954 a1 = 0.4724_dp
955 s8 = 3.5681_dp
956 a2 = 4.9858_dp
957 CASE ("B3LYP")
958 s6 = 1.0000_dp
959 a1 = 0.3981_dp
960 s8 = 1.9889_dp
961 a2 = 4.4211_dp
962 CASE ("B3P86")
963 s6 = 1.0000_dp
964 a1 = 0.4601_dp
965 s8 = 3.3211_dp
966 a2 = 4.9294_dp
967 CASE ("B97-1")
968 s6 = 1.0000_dp
969 a1 = 0.0000_dp
970 s8 = 0.4814_dp
971 a2 = 6.2279_dp
972 CASE ("B97-2")
973 s6 = 1.0000_dp
974 a1 = 0.0000_dp
975 s8 = 0.9448_dp
976 a2 = 5.4603_dp
977 CASE ("B97-D")
978 s6 = 1.0000_dp
979 a1 = 0.5545_dp
980 s8 = 2.2609_dp
981 a2 = 3.2297_dp
982 CASE ("B98")
983 s6 = 1.0000_dp
984 a1 = 0.0000_dp
985 s8 = 0.7086_dp
986 a2 = 6.0672_dp
987 CASE ("BLYP")
988 s6 = 1.0000_dp
989 a1 = 0.4298_dp
990 s8 = 2.6996_dp
991 a2 = 4.2359_dp
992 CASE ("BP86")
993 s6 = 1.0000_dp
994 a1 = 0.3946_dp
995 s8 = 3.2822_dp
996 a2 = 4.8516_dp
997 CASE ("DSD-BLYP")
998 s6 = 0.5000_dp
999 a1 = 0.0000_dp
1000 s8 = 0.2130_dp
1001 a2 = 6.0519_dp
1002 CASE ("HCTH407")
1003 s6 = 1.0000_dp
1004 a1 = 0.0000_dp
1005 s8 = 0.6490_dp
1006 a2 = 4.8162_dp
1007 CASE ("HISS")
1008 s6 = 1.0000_dp
1009 a1 = 0.0000_dp
1010 s8 = 1.6112_dp
1011 a2 = 7.3539_dp
1012 CASE ("HSE03")
1013 s6 = 1.0000_dp
1014 a1 = 0.0000_dp
1015 s8 = 1.1243_dp
1016 a2 = 6.8889_dp
1017 CASE ("HSE06")
1018 s6 = 1.0000_dp
1019 a1 = 0.3830_dp
1020 s8 = 2.3100_dp
1021 a2 = 5.6850_dp
1022 CASE ("M11")
1023 s6 = 1.0000_dp
1024 a1 = 0.0000_dp
1025 s8 = 2.8112_dp
1026 a2 = 10.1389_dp
1027 CASE ("MN12SX")
1028 s6 = 1.0000_dp
1029 a1 = 0.0983_dp
1030 s8 = 1.1674_dp
1031 a2 = 8.0259_dp
1032 CASE ("MN15")
1033 s6 = 1.0000_dp
1034 a1 = 2.0971_dp
1035 s8 = 0.7862_dp
1036 a2 = 7.5923_dp
1037 CASE ("mPWPW91")
1038 s6 = 1.0000_dp
1039 a1 = 0.3168_dp
1040 s8 = 1.7974_dp
1041 a2 = 4.7732_dp
1042 CASE ("MPW1PW91")
1043 s6 = 1.0000_dp
1044 a1 = 0.3342_dp
1045 s8 = 1.8744_dp
1046 a2 = 4.9819_dp
1047 CASE ("MPW1KCIS")
1048 s6 = 1.0000_dp
1049 a1 = 0.0576_dp
1050 s8 = 1.0893_dp
1051 a2 = 5.5314_dp
1052 CASE ("MPWKCIS1K")
1053 s6 = 1.0000_dp
1054 a1 = 0.0855_dp
1055 s8 = 1.2875_dp
1056 a2 = 5.8961_dp
1057 CASE ("N12SX")
1058 s6 = 1.0000_dp
1059 a1 = 0.3283_dp
1060 s8 = 2.4900_dp
1061 a2 = 5.7898_dp
1062 CASE ("O3LYP")
1063 s6 = 1.0000_dp
1064 a1 = 0.0963_dp
1065 s8 = 1.8171_dp
1066 a2 = 5.9940_dp
1067 CASE ("PBE0")
1068 s6 = 1.0000_dp
1069 a1 = 0.4145_dp
1070 s8 = 1.2177_dp
1071 a2 = 4.8593_dp
1072 CASE ("PBE")
1073 s6 = 1.0000_dp
1074 a1 = 0.4289_dp
1075 s8 = 0.7875_dp
1076 a2 = 4.4407_dp
1077 CASE ("PBEhPBE")
1078 s6 = 1.0000_dp
1079 a1 = 0.0000_dp
1080 s8 = 1.1152_dp
1081 a2 = 6.7184_dp
1082 CASE ("PBEh1PBE")
1083 s6 = 1.0000_dp
1084 a1 = 0.0000_dp
1085 s8 = 1.4877_dp
1086 a2 = 7.0385_dp
1087 CASE ("PBE1KCIS")
1088 s6 = 1.0000_dp
1089 a1 = 0.0000_dp
1090 s8 = 0.7688_dp
1091 a2 = 6.2794_dp
1092 CASE ("PW6B95")
1093 s6 = 1.0000_dp
1094 a1 = 0.2076_dp
1095 s8 = 0.7257_dp
1096 a2 = 6.3750_dp
1097 CASE ("PWPB95")
1098 s6 = 0.8200_dp
1099 a1 = 0.0000_dp
1100 s8 = 0.2904_dp
1101 a2 = 7.3141_dp
1102 CASE ("revPBE0")
1103 s6 = 1.0000_dp
1104 a1 = 0.4679_dp
1105 s8 = 1.7588_dp
1106 a2 = 3.7619_dp
1107 CASE ("revPBE38")
1108 s6 = 1.0000_dp
1109 a1 = 0.4309_dp
1110 s8 = 1.4760_dp
1111 a2 = 3.9446_dp
1112 CASE ("revPBE")
1113 s6 = 1.0000_dp
1114 a1 = 0.5238_dp
1115 s8 = 2.3550_dp
1116 a2 = 3.5016_dp
1117 CASE ("revTPSS")
1118 s6 = 1.0000_dp
1119 a1 = 0.4426_dp
1120 s8 = 1.4023_dp
1121 a2 = 4.4723_dp
1122 CASE ("revTPSS0")
1123 s6 = 1.0000_dp
1124 a1 = 0.2218_dp
1125 s8 = 1.6151_dp
1126 a2 = 5.7985_dp
1127 CASE ("revTPSSh")
1128 s6 = 1.0000_dp
1129 a1 = 0.2660_dp
1130 s8 = 1.4076_dp
1131 a2 = 5.3761_dp
1132 CASE ("RPBE")
1133 s6 = 1.0000_dp
1134 a1 = 0.1820_dp
1135 s8 = 0.8318_dp
1136 a2 = 4.0094_dp
1137 CASE ("RPW86PBE")
1138 s6 = 1.0000_dp
1139 a1 = 0.4613_dp
1140 s8 = 1.3845_dp
1141 a2 = 4.5062_dp
1142 CASE ("SCAN")
1143 s6 = 1.0000_dp
1144 a1 = 0.538_dp
1145 s8 = 0.0000_dp
1146 a2 = 5.420_dp
1147 CASE ("SOGGA11X")
1148 s6 = 1.0000_dp
1149 a1 = 0.1330_dp
1150 s8 = 1.1426_dp
1151 a2 = 5.7381_dp
1152 CASE ("TPSS0")
1153 s6 = 1.0000_dp
1154 a1 = 0.3768_dp
1155 s8 = 1.2576_dp
1156 a2 = 4.5865_dp
1157 CASE ("TPSS1KCIS")
1158 s6 = 1.0000_dp
1159 a1 = 0.0000_dp
1160 s8 = 1.0542_dp
1161 a2 = 6.0201_dp
1162 CASE ("TPSS")
1163 s6 = 1.0000_dp
1164 a1 = 0.4535_dp
1165 s8 = 1.9435_dp
1166 a2 = 4.4752_dp
1167 CASE ("tHCTH")
1168 s6 = 1.0000_dp
1169 a1 = 0.0000_dp
1170 s8 = 1.2626_dp
1171 a2 = 5.6162_dp
1172 CASE ("tHCTHhyb")
1173 s6 = 1.0000_dp
1174 a1 = 0.0000_dp
1175 s8 = 0.9585_dp
1176 a2 = 6.2303_dp
1177 CASE ("XLYP")
1178 s6 = 1.0000_dp
1179 a1 = 0.0809_dp
1180 s8 = 1.5669_dp
1181 a2 = 5.3166_dp
1182 CASE ("X3LYP")
1183 s6 = 1.0000_dp
1184 a1 = 0.2022_dp
1185 s8 = 1.5744_dp
1186 a2 = 5.4184_dp
1187 END SELECT
1188
1189 END SUBROUTINE qs_scaling_dftd3bj
1190
1191! **************************************************************************************************
1192!> \brief ...
1193!> \param cell ...
1194!> \param ncell ...
1195!> \return ...
1196! **************************************************************************************************
1197 FUNCTION cellhash(cell, ncell) RESULT(hash)
1198 INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1199 INTEGER :: hash
1200
1201 INTEGER :: ix, iy, iz, nx, ny, nz
1202
1203 cpassert(all(abs(cell) <= ncell))
1204
1205 ix = cell(1)
1206 IF (ix /= 0) THEN
1207 ix = 2*abs(ix) - (1 + sign(1, ix))/2
1208 END IF
1209 iy = cell(2)
1210 IF (iy /= 0) THEN
1211 iy = 2*abs(iy) - (1 + sign(1, iy))/2
1212 END IF
1213 iz = cell(3)
1214 IF (iz /= 0) THEN
1215 iz = 2*abs(iz) - (1 + sign(1, iz))/2
1216 END IF
1217
1218 nx = 2*ncell(1) + 1
1219 ny = 2*ncell(2) + 1
1220 nz = 2*ncell(3) + 1
1221
1222 hash = ix*ny*nz + iy*nz + iz + 1
1223
1224 END FUNCTION cellhash
1225! **************************************************************************************************
1226
1227END MODULE qs_dispersion_utils
1228
hash
static unsigned int hash(const unsigned int row, const unsigned int col)
Private hash function based on Cantor pairing function. https://en.wikipedia.org/wiki/Pairing_functio...
Definition dbm_shard.c:139
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:600
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:596
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:593
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:596
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:600
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:600
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:596
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:593
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:596
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kjmol
real(kind=dp), parameter, public kjmol
Definition physcon.F:168
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::cellhash
integer function, public cellhash(cell, ncell)
...
Definition qs_dispersion_utils.F:1198
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
qs_dispersion_types::qs_atom_dispersion_type
Definition qs_dispersion_types.F:112
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:33
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171