Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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_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 : ! **************************************************************************************************
49 : CONTAINS
50 : ! **************************************************************************************************
51 : !> \brief ...
52 : !> \param dispersion_env ...
53 : !> \param xc_section ...
54 : ! **************************************************************************************************
55 5418 : 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 5418 : REAL(dp), POINTER :: params(:), scal(:)
61 : TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
62 : xc_fun_section
63 :
64 0 : CPASSERT(ASSOCIATED(dispersion_env))
65 :
66 : ! set general defaults
67 5418 : dispersion_env%doabc = .FALSE.
68 5418 : dispersion_env%c9cnst = .FALSE.
69 5418 : dispersion_env%lrc = .FALSE.
70 5418 : dispersion_env%srb = .FALSE.
71 5418 : dispersion_env%verbose = .FALSE.
72 5418 : dispersion_env%nd3_exclude_pair = 0
73 5418 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
74 5418 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
75 5418 : dispersion_env%d3_exclude_pair)
76 5418 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
77 5418 : dispersion_env%d2y_dx2)
78 5418 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
79 5418 : NULLIFY (dispersion_env%dftd_section)
80 5418 : NULLIFY (vdw_section, xc_fun_section)
81 5418 : vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
82 5418 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
83 5418 : CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
84 5418 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
85 94 : NULLIFY (pp_section)
86 94 : pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
87 94 : CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
88 94 : CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
89 94 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
90 : ! functional parameters for Grimme D2 type
91 20 : CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
92 20 : CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
93 20 : IF (.NOT. explicit) THEN
94 8 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
95 8 : CPASSERT(exfun)
96 8 : CALL qs_scaling_dftd2(dispersion_env%scaling, vdw_section)
97 : ELSE
98 12 : CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
99 : END IF
100 : ELSE
101 74 : dispersion_env%exp_pre = 0._dp
102 74 : dispersion_env%scaling = 0._dp
103 : END IF
104 94 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
105 : dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
106 : ! functional parameters for Grimme DFT-D3 type
107 60 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
108 60 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
109 60 : CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
110 60 : CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
111 60 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
112 60 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
113 600 : dispersion_env%srb_params(1:4) = params(1:4)
114 : ! KG corrections
115 60 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
116 60 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
117 60 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
118 42 : CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
119 18 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
120 18 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
121 : END IF
122 60 : IF (.NOT. explicit) THEN
123 54 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
124 54 : CPASSERT(exfun)
125 54 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
126 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, &
127 38 : dispersion_env%s8, vdw_section)
128 16 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
129 : CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
130 16 : dispersion_env%a2, vdw_section)
131 : END IF
132 : ELSE
133 6 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
134 : ! zero damping
135 4 : CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
136 4 : dispersion_env%s6 = scal(1)
137 4 : dispersion_env%sr6 = scal(2)
138 4 : dispersion_env%s8 = scal(3)
139 4 : dispersion_env%a1 = 0.0_dp
140 4 : dispersion_env%a2 = 0.0_dp
141 2 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
142 : ! BJ damping
143 2 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
144 2 : dispersion_env%s6 = scal(1)
145 2 : dispersion_env%a1 = scal(2)
146 2 : dispersion_env%s8 = scal(3)
147 2 : dispersion_env%a2 = scal(4)
148 2 : dispersion_env%sr6 = 0.0_dp
149 : END IF
150 : END IF
151 : ELSE
152 34 : dispersion_env%s6 = 0._dp
153 34 : dispersion_env%sr6 = 0._dp
154 34 : dispersion_env%s8 = 0._dp
155 34 : dispersion_env%a1 = 0._dp
156 34 : dispersion_env%a2 = 0._dp
157 34 : dispersion_env%eps_cn = 0._dp
158 : END IF
159 94 : IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
160 14 : CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
161 14 : IF (.NOT. explicit) THEN
162 14 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
163 14 : IF (.NOT. exfun) THEN
164 0 : CPABORT("D4 vdW REFERENCE_FUNCTIONAL or D4_SCALING expected")
165 : ELSE
166 : CALL section_vals_val_get(vdw_section, &
167 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
168 14 : c_val=dispersion_env%ref_functional)
169 : END IF
170 : ELSE
171 0 : CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
172 0 : dispersion_env%s6 = scal(1)
173 0 : dispersion_env%a1 = scal(2)
174 0 : dispersion_env%s8 = scal(3)
175 0 : dispersion_env%a2 = scal(4)
176 0 : dispersion_env%sr6 = 0.0_dp
177 0 : dispersion_env%ref_functional = "none"
178 : END IF
179 14 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
180 : CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
181 14 : l_val=dispersion_env%d4_reference_code)
182 14 : CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
183 14 : CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
184 14 : CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
185 14 : CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
186 : !C9 term default=T for D4
187 14 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
188 14 : IF (exfun) THEN
189 8 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
190 : ELSE
191 6 : dispersion_env%doabc = .TRUE.
192 : END IF
193 : END IF
194 94 : CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
195 : CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
196 94 : c_val=dispersion_env%parameter_file_name)
197 : ! set DFTD section for output handling
198 94 : dispersion_env%dftd_section => pp_section
199 5324 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
200 46 : NULLIFY (nl_section)
201 46 : nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
202 46 : CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
203 : CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
204 46 : c_val=dispersion_env%kernel_file_name)
205 46 : CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
206 46 : CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
207 46 : CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
208 46 : CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
209 46 : dispersion_env%b_value = params(1)
210 46 : dispersion_env%c_value = params(2)
211 : END IF
212 5418 : END SUBROUTINE qs_dispersion_env_set
213 :
214 : ! **************************************************************************************************
215 : !> \brief ...
216 : !> \param qs_env ...
217 : !> \param dispersion_env ...
218 : !> \param ounit ...
219 : ! **************************************************************************************************
220 5686 : SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
221 : TYPE(qs_environment_type), POINTER :: qs_env
222 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
223 : INTEGER, INTENT(in), OPTIONAL :: ounit
224 :
225 : CHARACTER(LEN=2) :: symbol
226 : INTEGER :: i, ikind, nkind, output_unit
227 5686 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
228 : TYPE(cp_logger_type), POINTER :: logger
229 : TYPE(qs_atom_dispersion_type), POINTER :: disp
230 5686 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
231 : TYPE(section_vals_type), POINTER :: dft_section
232 :
233 5686 : IF (PRESENT(ounit)) THEN
234 0 : output_unit = ounit
235 : ELSE
236 5686 : NULLIFY (logger)
237 5686 : logger => cp_get_default_logger()
238 :
239 5686 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
240 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
241 5686 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
242 : END IF
243 :
244 5686 : IF (output_unit > 0) THEN
245 : ! vdW type specific output
246 1413 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
247 58 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
248 : ! Pair potentials
249 58 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
250 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
251 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
252 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
253 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
254 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
255 8 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
256 8 : nkind = SIZE(atomic_kind_set)
257 19 : DO ikind = 1, nkind
258 11 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
259 11 : CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
260 19 : IF (disp%defined) THEN
261 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
262 : "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
263 11 : symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
264 : ELSE
265 0 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
266 : END IF
267 : END DO
268 50 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
269 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
270 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
271 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
272 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
273 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
274 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
275 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
276 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
277 8 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
278 0 : DO i = 1, dispersion_env%nd3_exclude_pair
279 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
280 0 : dispersion_env%d3_exclude_pair(i, :)
281 : END DO
282 : END IF
283 42 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
284 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
285 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
286 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
287 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
288 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
289 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
290 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
291 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
292 39 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
293 39 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
294 0 : DO i = 1, dispersion_env%nd3_exclude_pair
295 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
296 0 : dispersion_env%d3_exclude_pair(i, :)
297 : END DO
298 : END IF
299 3 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
300 3 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.6.0)')")
301 3 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
302 3 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
303 3 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
304 3 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
305 : END IF
306 1355 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
307 13 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
308 : WRITE (output_unit, &
309 13 : fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
310 : WRITE (output_unit, &
311 13 : fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
312 : WRITE (output_unit, &
313 13 : fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
314 : WRITE (output_unit, &
315 13 : fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
316 13 : SELECT CASE (dispersion_env%nl_type)
317 : CASE DEFAULT
318 : ! unknown functional
319 0 : CPABORT("")
320 : CASE (vdw_nl_DRSLL)
321 : WRITE (output_unit, &
322 8 : fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
323 : CASE (vdw_nl_LMKLL)
324 : WRITE (output_unit, &
325 3 : fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
326 : CASE (vdw_nl_RVV10)
327 : WRITE (output_unit, &
328 13 : fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
329 : END SELECT
330 13 : IF (dispersion_env%verbose) THEN
331 : WRITE (output_unit, &
332 12 : fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
333 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
334 12 : dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
335 12 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
336 252 : WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
337 : WRITE (output_unit, &
338 : fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
339 12 : dispersion_env%pw_cutoff
340 : END IF
341 : END IF
342 : END IF
343 5686 : IF (.NOT. PRESENT(ounit)) THEN
344 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
345 5686 : "PRINT%DFT_CONTROL_PARAMETERS")
346 : END IF
347 :
348 5686 : END SUBROUTINE qs_write_dispersion
349 :
350 : ! **************************************************************************************************
351 : !> \brief ...
352 : !> \param scaling ...
353 : !> \param vdw_section ...
354 : ! **************************************************************************************************
355 8 : SUBROUTINE qs_scaling_dftd2(scaling, vdw_section)
356 : REAL(KIND=dp), INTENT(inout) :: scaling
357 : TYPE(section_vals_type), POINTER :: vdw_section
358 :
359 : CHARACTER(LEN=default_string_length) :: functional
360 :
361 8 : CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
362 :
363 8 : SELECT CASE (TRIM(functional))
364 : CASE DEFAULT
365 : ! unknown functional
366 0 : CPABORT("No DFT-D2 s6 value available for this functional:"//TRIM(functional))
367 : CASE ("BLYP")
368 2 : scaling = 1.20_dp
369 : CASE ("B3LYP")
370 0 : scaling = 1.05_dp
371 : CASE ("TPSS")
372 0 : scaling = 1.00_dp
373 : CASE ("PBE")
374 6 : scaling = 0.75_dp
375 : CASE ("PBE0")
376 0 : scaling = 0.6_dp
377 : CASE ("B2PLYP")
378 0 : scaling = 0.55_dp
379 : CASE ("BP86")
380 0 : scaling = 1.05_dp
381 : CASE ("B97")
382 8 : scaling = 1.25_dp
383 : END SELECT
384 :
385 8 : END SUBROUTINE qs_scaling_dftd2
386 :
387 : ! **************************************************************************************************
388 : !> \brief ...
389 : !> \param s6 ...
390 : !> \param sr6 ...
391 : !> \param s8 ...
392 : !> \param vdw_section ...
393 : ! **************************************************************************************************
394 38 : SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, vdw_section)
395 :
396 : REAL(KIND=dp), INTENT(inout) :: s6, sr6, s8
397 : TYPE(section_vals_type), POINTER :: vdw_section
398 :
399 : CHARACTER(LEN=default_string_length) :: functional
400 :
401 38 : CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
402 38 : CALL uppercase(functional)
403 : ! values for different functionals from:
404 : ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3
405 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
406 38 : SELECT CASE (TRIM(functional))
407 : CASE DEFAULT
408 : ! unknown functional
409 0 : CPABORT("No DFT-D3 values available for this functional:"//TRIM(functional))
410 : CASE ("B1B95")
411 0 : s6 = 1.000_dp
412 0 : sr6 = 1.613_dp
413 0 : s8 = 1.868_dp
414 : CASE ("B2GPPLYP")
415 : ! L. Goerigk and S. Grimme
416 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
417 0 : s6 = 0.56_dp
418 0 : sr6 = 1.586_dp
419 0 : s8 = 0.760_dp
420 : CASE ("B2PLYP")
421 : ! L. Goerigk and S. Grimme
422 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
423 2 : s6 = 0.64_dp
424 2 : sr6 = 1.427_dp
425 2 : s8 = 1.022_dp
426 : CASE ("DSD-BLYP")
427 : ! L. Goerigk and S. Grimme
428 : ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
429 0 : s6 = 0.50_dp
430 0 : sr6 = 1.569_dp
431 0 : s8 = 0.705_dp
432 : CASE ("B3LYP")
433 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
434 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
435 0 : s6 = 1.000_dp
436 0 : sr6 = 1.261_dp
437 0 : s8 = 1.703_dp
438 : CASE ("B97-D")
439 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
440 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
441 0 : s6 = 1.000_dp
442 0 : sr6 = 0.892_dp
443 0 : s8 = 0.909_dp
444 : CASE ("BHLYP")
445 0 : s6 = 1.000_dp
446 0 : sr6 = 1.370_dp
447 0 : s8 = 1.442_dp
448 : CASE ("BLYP")
449 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
450 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
451 0 : s6 = 1.000_dp
452 0 : sr6 = 1.094_dp
453 0 : s8 = 1.682_dp
454 : CASE ("BP86")
455 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
456 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
457 0 : s6 = 1.000_dp
458 0 : sr6 = 1.139_dp
459 0 : s8 = 1.683_dp
460 : CASE ("BPBE")
461 0 : s6 = 1.000_dp
462 0 : sr6 = 1.087_dp
463 0 : s8 = 2.033_dp
464 : CASE ("MPWLYP")
465 0 : s6 = 1.000_dp
466 0 : sr6 = 1.239_dp
467 0 : s8 = 1.098_dp
468 : CASE ("PBE")
469 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
470 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
471 36 : s6 = 1.000_dp
472 36 : sr6 = 1.217_dp
473 36 : s8 = 0.722_dp
474 : CASE ("PBEHPBE")
475 0 : s6 = 1.000_dp
476 0 : sr6 = 1.5703_dp
477 0 : s8 = 1.4010_dp
478 : CASE ("PBE0")
479 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
480 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
481 0 : s6 = 1.000_dp
482 0 : sr6 = 1.287_dp
483 0 : s8 = 0.928_dp
484 : CASE ("PW6B95")
485 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
486 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
487 0 : s6 = 1.000_dp
488 0 : sr6 = 1.532_dp
489 0 : s8 = 0.862_dp
490 : CASE ("PWB6K")
491 0 : s6 = 1.000_dp
492 0 : sr6 = 1.660_dp
493 0 : s8 = 0.550_dp
494 : CASE ("REVPBE")
495 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
496 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
497 0 : s6 = 1.000_dp
498 0 : sr6 = 0.923_dp
499 0 : s8 = 1.010_dp
500 : CASE ("RPBE")
501 0 : s6 = 1.000_dp
502 0 : sr6 = 0.872_dp
503 0 : s8 = 0.514_dp
504 : CASE ("TPSS")
505 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
506 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
507 0 : s6 = 1.000_dp
508 0 : sr6 = 1.166_dp
509 0 : s8 = 1.105_dp
510 : CASE ("TPSS0")
511 : ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
512 : ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
513 0 : s6 = 1.000_dp
514 0 : sr6 = 1.252_dp
515 0 : s8 = 1.242_dp
516 : CASE ("TPSSH")
517 0 : s6 = 1.000_dp
518 0 : sr6 = 1.223_dp
519 0 : s8 = 1.219_dp
520 : CASE ("B1LYP")
521 0 : s6 = 1.000_dp
522 0 : sr6 = 1.3725_dp
523 0 : s8 = 1.9467_dp
524 : CASE ("B1P86")
525 0 : s6 = 1.000_dp
526 0 : sr6 = 1.1815_dp
527 0 : s8 = 1.1209_dp
528 : CASE ("B3P86")
529 0 : s6 = 1.000_dp
530 0 : sr6 = 1.1897_dp
531 0 : s8 = 1.1961_dp
532 : CASE ("B3PW91")
533 0 : s6 = 1.000_dp
534 0 : sr6 = 1.176_dp
535 0 : s8 = 1.775_dp
536 : CASE ("BMK")
537 0 : s6 = 1.000_dp
538 0 : sr6 = 1.931_dp
539 0 : s8 = 2.168_dp
540 : CASE ("CAMB3LYP")
541 0 : s6 = 1.000_dp
542 0 : sr6 = 1.378_dp
543 0 : s8 = 1.217_dp
544 : CASE ("LCWPBE")
545 0 : s6 = 1.000_dp
546 0 : sr6 = 1.355_dp
547 0 : s8 = 1.279_dp
548 : CASE ("M052X")
549 0 : s6 = 1.000_dp
550 0 : sr6 = 1.417_dp
551 0 : s8 = 0.000_dp
552 : CASE ("M05")
553 0 : s6 = 1.000_dp
554 0 : sr6 = 1.373_dp
555 0 : s8 = 0.595_dp
556 : CASE ("M062X")
557 0 : s6 = 1.000_dp
558 0 : sr6 = 1.619_dp
559 0 : s8 = 0.000_dp
560 : CASE ("M06HF")
561 0 : s6 = 1.000_dp
562 0 : sr6 = 1.446_dp
563 0 : s8 = 0.000_dp
564 : CASE ("M06L")
565 0 : s6 = 1.000_dp
566 0 : sr6 = 1.581_dp
567 0 : s8 = 0.000_dp
568 : CASE ("M06N")
569 0 : s6 = 1.000_dp
570 0 : sr6 = 1.325_dp
571 0 : s8 = 0.000_dp
572 : CASE ("HCTH120")
573 0 : s6 = 1.000_dp
574 0 : sr6 = 1.221_dp
575 0 : s8 = 1.206_dp
576 : CASE ("HCTH407")
577 0 : s6 = 1.000_dp
578 0 : sr6 = 4.0426_dp
579 0 : s8 = 2.7694_dp
580 : CASE ("MPW2PLYP")
581 0 : s6 = 1.000_dp
582 0 : sr6 = 1.5527_dp
583 0 : s8 = 0.7529_dp
584 : CASE ("PKZB")
585 0 : s6 = 1.000_dp
586 0 : sr6 = 0.6327_dp
587 0 : s8 = 0.000_dp
588 : CASE ("PTPSS")
589 0 : s6 = 0.750_dp
590 0 : sr6 = 1.541_dp
591 0 : s8 = 0.879_dp
592 : CASE ("PWPB95")
593 0 : s6 = 0.820_dp
594 0 : sr6 = 1.557_dp
595 0 : s8 = 0.705_dp
596 : CASE ("OLYP")
597 0 : s6 = 1.000_dp
598 0 : sr6 = 0.806_dp
599 0 : s8 = 1.764_dp
600 : CASE ("OPBE")
601 0 : s6 = 1.000_dp
602 0 : sr6 = 0.837_dp
603 0 : s8 = 2.055_dp
604 : CASE ("OTPSS")
605 0 : s6 = 1.000_dp
606 0 : sr6 = 1.128_dp
607 0 : s8 = 1.494_dp
608 : CASE ("PBE1KCIS")
609 0 : s6 = 1.000_dp
610 0 : sr6 = 3.6355_dp
611 0 : s8 = 1.7934_dp
612 : CASE ("PBE38")
613 0 : s6 = 1.000_dp
614 0 : sr6 = 1.333_dp
615 0 : s8 = 0.998_dp
616 : CASE ("PBEH1PBE")
617 0 : s6 = 1.000_dp
618 0 : sr6 = 1.3719_dp
619 0 : s8 = 1.0430_dp
620 : CASE ("PBESOL")
621 0 : s6 = 1.000_dp
622 0 : sr6 = 1.345_dp
623 0 : s8 = 0.612_dp
624 : CASE ("REVSSB")
625 0 : s6 = 1.000_dp
626 0 : sr6 = 1.221_dp
627 0 : s8 = 0.560_dp
628 : CASE ("REVTPSS")
629 0 : s6 = 1.000_dp
630 0 : sr6 = 1.3491_dp
631 0 : s8 = 1.3666_dp
632 : CASE ("SSB")
633 0 : s6 = 1.000_dp
634 0 : sr6 = 1.215_dp
635 0 : s8 = 0.663_dp
636 : CASE ("B97-1")
637 0 : s6 = 1.000_dp
638 0 : sr6 = 3.7924_dp
639 0 : s8 = 1.6418_dp
640 : CASE ("B97-2")
641 0 : s6 = 1.000_dp
642 0 : sr6 = 1.7066_dp
643 0 : s8 = 2.4661_dp
644 : CASE ("B98")
645 0 : s6 = 1.000_dp
646 0 : sr6 = 2.6895_dp
647 0 : s8 = 1.9078_dp
648 : CASE ("BOP")
649 0 : s6 = 1.000_dp
650 0 : sr6 = 0.929_dp
651 0 : s8 = 1.975_dp
652 : CASE ("HISS")
653 0 : s6 = 1.000_dp
654 0 : sr6 = 1.3338_dp
655 0 : s8 = 0.7615_dp
656 : CASE ("HSE03")
657 0 : s6 = 1.000_dp
658 0 : sr6 = 1.3944_dp
659 0 : s8 = 1.0156_dp
660 : CASE ("HSE06")
661 0 : s6 = 1.000_dp
662 0 : sr6 = 1.129_dp
663 0 : s8 = 0.109_dp
664 : CASE ("M08HX")
665 0 : s6 = 1.000_dp
666 0 : sr6 = 1.6247_dp
667 0 : s8 = 0.000_dp
668 : CASE ("MN15L")
669 0 : s6 = 1.000_dp
670 0 : sr6 = 3.3388_dp
671 0 : s8 = 0.000_dp
672 : CASE ("MPWPW91")
673 0 : s6 = 1.0000_dp
674 0 : sr6 = 1.3725_dp
675 0 : s8 = 1.9467_dp
676 : CASE ("MPW1B95")
677 0 : s6 = 1.000_dp
678 0 : sr6 = 1.605_dp
679 0 : s8 = 1.118_dp
680 : CASE ("MPW1KCIS")
681 0 : s6 = 1.000_dp
682 0 : sr6 = 1.7231_dp
683 0 : s8 = 2.2917_dp
684 : CASE ("MPW1LYP")
685 0 : s6 = 1.000_dp
686 0 : sr6 = 2.0512_dp
687 0 : s8 = 1.9529_dp
688 : CASE ("MPW1PW91")
689 0 : s6 = 1.000_dp
690 0 : sr6 = 1.2892_dp
691 0 : s8 = 1.4758_dp
692 : CASE ("MPWB1K")
693 0 : s6 = 1.000_dp
694 0 : sr6 = 1.671_dp
695 0 : s8 = 1.061_dp
696 : CASE ("MPWKCIS1K")
697 0 : s6 = 1.000_dp
698 0 : sr6 = 1.4853_dp
699 0 : s8 = 1.7553_dp
700 : CASE ("O3LYP")
701 0 : s6 = 1.000_dp
702 0 : sr6 = 1.4060_dp
703 0 : s8 = 1.8058_dp
704 : CASE ("PW1PW")
705 0 : s6 = 1.000_dp
706 0 : sr6 = 1.4968_dp
707 0 : s8 = 1.1786_dp
708 : CASE ("PW91P86")
709 0 : s6 = 1.0000_dp
710 0 : sr6 = 2.1040_dp
711 0 : s8 = 0.8747_dp
712 : CASE ("REVPBE0")
713 0 : s6 = 1.000_dp
714 0 : sr6 = 0.949_dp
715 0 : s8 = 0.792_dp
716 : CASE ("REVPBE38")
717 0 : s6 = 1.000_dp
718 0 : sr6 = 1.021_dp
719 0 : s8 = 0.862_dp
720 : CASE ("REVTPSSh")
721 0 : s6 = 1.000_dp
722 0 : sr6 = 1.3224_dp
723 0 : s8 = 1.2504_dp
724 : CASE ("REVTPSS0")
725 0 : s6 = 1.000_dp
726 0 : sr6 = 1.2881_dp
727 0 : s8 = 1.0649_dp
728 : CASE ("TPSS1KCIS")
729 0 : s6 = 1.000_dp
730 0 : sr6 = 1.7729_dp
731 0 : s8 = 2.0902_dp
732 : CASE ("THCTHHYB")
733 0 : s6 = 1.000_dp
734 0 : sr6 = 1.5001_dp
735 0 : s8 = 1.6302_dp
736 : CASE ("RPW86PBE")
737 0 : s6 = 1.000_dp
738 0 : sr6 = 1.224_dp
739 0 : s8 = 0.901_dp
740 : CASE ("SCAN")
741 0 : s6 = 1.000_dp
742 0 : sr6 = 1.324_dp
743 0 : s8 = 0.000_dp
744 : CASE ("THCTH")
745 0 : s6 = 1.000_dp
746 0 : sr6 = 0.932_dp
747 0 : s8 = 0.5662_dp
748 : CASE ("XLYP")
749 0 : s6 = 1.0000_dp
750 0 : sr6 = 0.9384_dp
751 0 : s8 = 0.7447_dp
752 : CASE ("X3LYP")
753 0 : s6 = 1.000_dp
754 0 : sr6 = 1.0000_dp
755 38 : s8 = 0.2990_dp
756 : END SELECT
757 :
758 38 : END SUBROUTINE qs_scaling_dftd3
759 :
760 : ! **************************************************************************************************
761 : !> \brief ...
762 : !> \param s6 ...
763 : !> \param a1 ...
764 : !> \param s8 ...
765 : !> \param a2 ...
766 : !> \param vdw_section ...
767 : ! **************************************************************************************************
768 16 : SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, vdw_section)
769 : REAL(KIND=dp), INTENT(inout) :: s6, a1, s8, a2
770 : TYPE(section_vals_type), POINTER :: vdw_section
771 :
772 : CHARACTER(LEN=default_string_length) :: functional
773 :
774 16 : CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
775 :
776 : ! values for different functionals from:
777 : ! http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html
778 : ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
779 16 : SELECT CASE (TRIM(functional))
780 : CASE DEFAULT
781 : ! unknown functional
782 0 : CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
783 : CASE ("B1B95")
784 0 : s6 = 1.0000_dp
785 0 : a1 = 0.2092_dp
786 0 : s8 = 1.4507_dp
787 0 : a2 = 5.5545_dp
788 : CASE ("B2GPPLYP")
789 0 : s6 = 0.5600_dp
790 0 : a1 = 0.0000_dp
791 0 : s8 = 0.2597_dp
792 0 : a2 = 6.3332_dp
793 : CASE ("B3PW91")
794 0 : s6 = 1.0000_dp
795 0 : a1 = 0.4312_dp
796 0 : s8 = 2.8524_dp
797 0 : a2 = 4.4693_dp
798 : CASE ("BHLYP")
799 0 : s6 = 1.0000_dp
800 0 : a1 = 0.2793_dp
801 0 : s8 = 1.0354_dp
802 0 : a2 = 4.9615_dp
803 : CASE ("BMK")
804 0 : s6 = 1.0000_dp
805 0 : a1 = 0.1940_dp
806 0 : s8 = 2.0860_dp
807 0 : a2 = 5.9197_dp
808 : CASE ("BOP")
809 0 : s6 = 1.0000_dp
810 0 : a1 = 0.4870_dp
811 0 : s8 = 3.2950_dp
812 0 : a2 = 3.5043_dp
813 : CASE ("BPBE")
814 0 : s6 = 1.0000_dp
815 0 : a1 = 0.4567_dp
816 0 : s8 = 4.0728_dp
817 0 : a2 = 4.3908_dp
818 : CASE ("B97-3c")
819 4 : s6 = 1.0000_dp
820 4 : a1 = 0.3700_dp
821 4 : s8 = 1.5000_dp
822 4 : a2 = 4.1000_dp
823 : CASE ("CAMB3LYP")
824 0 : s6 = 1.0000_dp
825 0 : a1 = 0.3708_dp
826 0 : s8 = 2.0674_dp
827 0 : a2 = 5.4743_dp
828 : CASE ("DSDBLYP")
829 0 : s6 = 0.5000_dp
830 0 : a1 = 0.0000_dp
831 0 : s8 = 0.2130_dp
832 0 : a2 = 6.0519_dp
833 : CASE ("DSDPBEP86")
834 0 : s6 = 0.4180_dp
835 0 : a1 = 0.0000_dp
836 0 : s8 = 0.0000_dp
837 0 : a2 = 5.6500_dp
838 : CASE ("DSDPBEB95")
839 0 : s6 = 0.6100_dp
840 0 : a1 = 0.0000_dp
841 0 : s8 = 0.0000_dp
842 0 : a2 = 6.2000_dp
843 : CASE ("LCWPBE")
844 0 : s6 = 1.0000_dp
845 0 : a1 = 0.3919_dp
846 0 : s8 = 1.8541_dp
847 0 : a2 = 5.0897_dp
848 : CASE ("LCWhPBE")
849 0 : s6 = 1.0000_dp
850 0 : a1 = 0.2746_dp
851 0 : s8 = 1.1908_dp
852 0 : a2 = 5.3157_dp
853 : CASE ("MPW1B95")
854 0 : s6 = 1.0000_dp
855 0 : a1 = 0.1955_dp
856 0 : s8 = 1.0508_dp
857 0 : a2 = 6.4177_dp
858 : CASE ("MPW2PLYP")
859 0 : s6 = 0.6600_dp
860 0 : a1 = 0.4105_dp
861 0 : s8 = 0.6223_dp
862 0 : a2 = 5.0136_dp
863 : CASE ("MPWB1K")
864 0 : s6 = 1.0000_dp
865 0 : a1 = 0.1474_dp
866 0 : s8 = 0.9499_dp
867 0 : a2 = 6.6223_dp
868 : CASE ("MPWLYP")
869 0 : s6 = 1.0000_dp
870 0 : a1 = 0.4831_dp
871 0 : s8 = 2.0077_dp
872 0 : a2 = 4.5323_dp
873 : CASE ("OLYP")
874 0 : s6 = 1.0000_dp
875 0 : a1 = 0.5299_dp
876 0 : s8 = 2.6205_dp
877 0 : a2 = 2.8065_dp
878 : CASE ("OPBE")
879 0 : s6 = 1.0000_dp
880 0 : a1 = 0.5512_dp
881 0 : s8 = 3.3816_dp
882 0 : a2 = 2.9444_dp
883 : CASE ("OTPSS")
884 0 : s6 = 1.0000_dp
885 0 : a1 = 0.4634_dp
886 0 : s8 = 2.7495_dp
887 0 : a2 = 4.3153_dp
888 : CASE ("PBE38")
889 0 : s6 = 1.0000_dp
890 0 : a1 = 0.3995_dp
891 0 : s8 = 1.4623_dp
892 0 : a2 = 5.1405_dp
893 : CASE ("PBEsol")
894 0 : s6 = 1.0000_dp
895 0 : a1 = 0.4466_dp
896 0 : s8 = 2.9491_dp
897 0 : a2 = 6.1742_dp
898 : CASE ("PTPSS")
899 0 : s6 = 0.7500_dp
900 0 : a1 = 0.0000_dp
901 0 : s8 = 0.2804_dp
902 0 : a2 = 6.5745_dp
903 : CASE ("PWB6K")
904 0 : s6 = 1.0000_dp
905 0 : a1 = 0.1805_dp
906 0 : s8 = 0.9383_dp
907 0 : a2 = 7.7627_dp
908 : CASE ("revSSB")
909 0 : s6 = 1.0000_dp
910 0 : a1 = 0.4720_dp
911 0 : s8 = 0.4389_dp
912 0 : a2 = 4.0986_dp
913 : CASE ("SSB")
914 0 : s6 = 1.0000_dp
915 0 : a1 = -0.0952_dp
916 0 : s8 = -0.1744_dp
917 0 : a2 = 5.2170_dp
918 : CASE ("TPSSh")
919 0 : s6 = 1.0000_dp
920 0 : a1 = 0.4529_dp
921 0 : s8 = 2.2382_dp
922 0 : a2 = 4.6550_dp
923 : CASE ("HCTH120")
924 0 : s6 = 1.0000_dp
925 0 : a1 = 0.3563_dp
926 0 : s8 = 1.0821_dp
927 0 : a2 = 4.3359_dp
928 : CASE ("B2PLYP")
929 0 : s6 = 0.6400_dp
930 0 : a1 = 0.3065_dp
931 0 : s8 = 0.9147_dp
932 0 : a2 = 5.0570_dp
933 : CASE ("B1LYP")
934 0 : s6 = 1.0000_dp
935 0 : a1 = 0.1986_dp
936 0 : s8 = 2.1167_dp
937 0 : a2 = 5.3875_dp
938 : CASE ("B1P86")
939 0 : s6 = 1.0000_dp
940 0 : a1 = 0.4724_dp
941 0 : s8 = 3.5681_dp
942 0 : a2 = 4.9858_dp
943 : CASE ("B3LYP")
944 0 : s6 = 1.0000_dp
945 0 : a1 = 0.3981_dp
946 0 : s8 = 1.9889_dp
947 0 : a2 = 4.4211_dp
948 : CASE ("B3P86")
949 0 : s6 = 1.0000_dp
950 0 : a1 = 0.4601_dp
951 0 : s8 = 3.3211_dp
952 0 : a2 = 4.9294_dp
953 : CASE ("B97-1")
954 0 : s6 = 1.0000_dp
955 0 : a1 = 0.0000_dp
956 0 : s8 = 0.4814_dp
957 0 : a2 = 6.2279_dp
958 : CASE ("B97-2")
959 0 : s6 = 1.0000_dp
960 0 : a1 = 0.0000_dp
961 0 : s8 = 0.9448_dp
962 0 : a2 = 5.4603_dp
963 : CASE ("B97-D")
964 0 : s6 = 1.0000_dp
965 0 : a1 = 0.5545_dp
966 0 : s8 = 2.2609_dp
967 0 : a2 = 3.2297_dp
968 : CASE ("B98")
969 0 : s6 = 1.0000_dp
970 0 : a1 = 0.0000_dp
971 0 : s8 = 0.7086_dp
972 0 : a2 = 6.0672_dp
973 : CASE ("BLYP")
974 2 : s6 = 1.0000_dp
975 2 : a1 = 0.4298_dp
976 2 : s8 = 2.6996_dp
977 2 : a2 = 4.2359_dp
978 : CASE ("BP86")
979 0 : s6 = 1.0000_dp
980 0 : a1 = 0.3946_dp
981 0 : s8 = 3.2822_dp
982 0 : a2 = 4.8516_dp
983 : CASE ("DSD-BLYP")
984 0 : s6 = 0.5000_dp
985 0 : a1 = 0.0000_dp
986 0 : s8 = 0.2130_dp
987 0 : a2 = 6.0519_dp
988 : CASE ("HCTH407")
989 0 : s6 = 1.0000_dp
990 0 : a1 = 0.0000_dp
991 0 : s8 = 0.6490_dp
992 0 : a2 = 4.8162_dp
993 : CASE ("HISS")
994 0 : s6 = 1.0000_dp
995 0 : a1 = 0.0000_dp
996 0 : s8 = 1.6112_dp
997 0 : a2 = 7.3539_dp
998 : CASE ("HSE03")
999 0 : s6 = 1.0000_dp
1000 0 : a1 = 0.0000_dp
1001 0 : s8 = 1.1243_dp
1002 0 : a2 = 6.8889_dp
1003 : CASE ("HSE06")
1004 0 : s6 = 1.0000_dp
1005 0 : a1 = 0.3830_dp
1006 0 : s8 = 2.3100_dp
1007 0 : a2 = 5.6850_dp
1008 : CASE ("M11")
1009 0 : s6 = 1.0000_dp
1010 0 : a1 = 0.0000_dp
1011 0 : s8 = 2.8112_dp
1012 0 : a2 = 10.1389_dp
1013 : CASE ("MN12SX")
1014 0 : s6 = 1.0000_dp
1015 0 : a1 = 0.0983_dp
1016 0 : s8 = 1.1674_dp
1017 0 : a2 = 8.0259_dp
1018 : CASE ("MN15")
1019 0 : s6 = 1.0000_dp
1020 0 : a1 = 2.0971_dp
1021 0 : s8 = 0.7862_dp
1022 0 : a2 = 7.5923_dp
1023 : CASE ("mPWPW91")
1024 0 : s6 = 1.0000_dp
1025 0 : a1 = 0.3168_dp
1026 0 : s8 = 1.7974_dp
1027 0 : a2 = 4.7732_dp
1028 : CASE ("MPW1PW91")
1029 0 : s6 = 1.0000_dp
1030 0 : a1 = 0.3342_dp
1031 0 : s8 = 1.8744_dp
1032 0 : a2 = 4.9819_dp
1033 : CASE ("MPW1KCIS")
1034 0 : s6 = 1.0000_dp
1035 0 : a1 = 0.0576_dp
1036 0 : s8 = 1.0893_dp
1037 0 : a2 = 5.5314_dp
1038 : CASE ("MPWKCIS1K")
1039 0 : s6 = 1.0000_dp
1040 0 : a1 = 0.0855_dp
1041 0 : s8 = 1.2875_dp
1042 0 : a2 = 5.8961_dp
1043 : CASE ("N12SX")
1044 0 : s6 = 1.0000_dp
1045 0 : a1 = 0.3283_dp
1046 0 : s8 = 2.4900_dp
1047 0 : a2 = 5.7898_dp
1048 : CASE ("O3LYP")
1049 0 : s6 = 1.0000_dp
1050 0 : a1 = 0.0963_dp
1051 0 : s8 = 1.8171_dp
1052 0 : a2 = 5.9940_dp
1053 : CASE ("PBE0")
1054 0 : s6 = 1.0000_dp
1055 0 : a1 = 0.4145_dp
1056 0 : s8 = 1.2177_dp
1057 0 : a2 = 4.8593_dp
1058 : CASE ("PBE")
1059 10 : s6 = 1.0000_dp
1060 10 : a1 = 0.4289_dp
1061 10 : s8 = 0.7875_dp
1062 10 : a2 = 4.4407_dp
1063 : CASE ("PBEhPBE")
1064 0 : s6 = 1.0000_dp
1065 0 : a1 = 0.0000_dp
1066 0 : s8 = 1.1152_dp
1067 0 : a2 = 6.7184_dp
1068 : CASE ("PBEh1PBE")
1069 0 : s6 = 1.0000_dp
1070 0 : a1 = 0.0000_dp
1071 0 : s8 = 1.4877_dp
1072 0 : a2 = 7.0385_dp
1073 : CASE ("PBE1KCIS")
1074 0 : s6 = 1.0000_dp
1075 0 : a1 = 0.0000_dp
1076 0 : s8 = 0.7688_dp
1077 0 : a2 = 6.2794_dp
1078 : CASE ("PW6B95")
1079 0 : s6 = 1.0000_dp
1080 0 : a1 = 0.2076_dp
1081 0 : s8 = 0.7257_dp
1082 0 : a2 = 6.3750_dp
1083 : CASE ("PWPB95")
1084 0 : s6 = 0.8200_dp
1085 0 : a1 = 0.0000_dp
1086 0 : s8 = 0.2904_dp
1087 0 : a2 = 7.3141_dp
1088 : CASE ("revPBE0")
1089 0 : s6 = 1.0000_dp
1090 0 : a1 = 0.4679_dp
1091 0 : s8 = 1.7588_dp
1092 0 : a2 = 3.7619_dp
1093 : CASE ("revPBE38")
1094 0 : s6 = 1.0000_dp
1095 0 : a1 = 0.4309_dp
1096 0 : s8 = 1.4760_dp
1097 0 : a2 = 3.9446_dp
1098 : CASE ("revPBE")
1099 0 : s6 = 1.0000_dp
1100 0 : a1 = 0.5238_dp
1101 0 : s8 = 2.3550_dp
1102 0 : a2 = 3.5016_dp
1103 : CASE ("revTPSS")
1104 0 : s6 = 1.0000_dp
1105 0 : a1 = 0.4426_dp
1106 0 : s8 = 1.4023_dp
1107 0 : a2 = 4.4723_dp
1108 : CASE ("revTPSS0")
1109 0 : s6 = 1.0000_dp
1110 0 : a1 = 0.2218_dp
1111 0 : s8 = 1.6151_dp
1112 0 : a2 = 5.7985_dp
1113 : CASE ("revTPSSh")
1114 0 : s6 = 1.0000_dp
1115 0 : a1 = 0.2660_dp
1116 0 : s8 = 1.4076_dp
1117 0 : a2 = 5.3761_dp
1118 : CASE ("RPBE")
1119 0 : s6 = 1.0000_dp
1120 0 : a1 = 0.1820_dp
1121 0 : s8 = 0.8318_dp
1122 0 : a2 = 4.0094_dp
1123 : CASE ("RPW86PBE")
1124 0 : s6 = 1.0000_dp
1125 0 : a1 = 0.4613_dp
1126 0 : s8 = 1.3845_dp
1127 0 : a2 = 4.5062_dp
1128 : CASE ("SCAN")
1129 0 : s6 = 1.0000_dp
1130 0 : a1 = 0.538_dp
1131 0 : s8 = 0.0000_dp
1132 0 : a2 = 5.420_dp
1133 : CASE ("SOGGA11X")
1134 0 : s6 = 1.0000_dp
1135 0 : a1 = 0.1330_dp
1136 0 : s8 = 1.1426_dp
1137 0 : a2 = 5.7381_dp
1138 : CASE ("TPSS0")
1139 0 : s6 = 1.0000_dp
1140 0 : a1 = 0.3768_dp
1141 0 : s8 = 1.2576_dp
1142 0 : a2 = 4.5865_dp
1143 : CASE ("TPSS1KCIS")
1144 0 : s6 = 1.0000_dp
1145 0 : a1 = 0.0000_dp
1146 0 : s8 = 1.0542_dp
1147 0 : a2 = 6.0201_dp
1148 : CASE ("TPSS")
1149 0 : s6 = 1.0000_dp
1150 0 : a1 = 0.4535_dp
1151 0 : s8 = 1.9435_dp
1152 0 : a2 = 4.4752_dp
1153 : CASE ("tHCTH")
1154 0 : s6 = 1.0000_dp
1155 0 : a1 = 0.0000_dp
1156 0 : s8 = 1.2626_dp
1157 0 : a2 = 5.6162_dp
1158 : CASE ("tHCTHhyb")
1159 0 : s6 = 1.0000_dp
1160 0 : a1 = 0.0000_dp
1161 0 : s8 = 0.9585_dp
1162 0 : a2 = 6.2303_dp
1163 : CASE ("XLYP")
1164 0 : s6 = 1.0000_dp
1165 0 : a1 = 0.0809_dp
1166 0 : s8 = 1.5669_dp
1167 0 : a2 = 5.3166_dp
1168 : CASE ("X3LYP")
1169 0 : s6 = 1.0000_dp
1170 0 : a1 = 0.2022_dp
1171 0 : s8 = 1.5744_dp
1172 16 : a2 = 5.4184_dp
1173 : END SELECT
1174 :
1175 16 : END SUBROUTINE qs_scaling_dftd3bj
1176 :
1177 : ! **************************************************************************************************
1178 : !> \brief ...
1179 : !> \param cell ...
1180 : !> \param ncell ...
1181 : !> \return ...
1182 : ! **************************************************************************************************
1183 3498288 : FUNCTION cellhash(cell, ncell) RESULT(hash)
1184 : INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1185 : INTEGER :: hash
1186 :
1187 : INTEGER :: ix, iy, iz, nx, ny, nz
1188 :
1189 13993152 : CPASSERT(ALL(ABS(cell) <= ncell))
1190 :
1191 3498288 : ix = cell(1)
1192 3498288 : IF (ix /= 0) THEN
1193 2969392 : ix = 2*ABS(ix) - (1 + SIGN(1, ix))/2
1194 : END IF
1195 3498288 : iy = cell(2)
1196 3498288 : IF (iy /= 0) THEN
1197 2969404 : iy = 2*ABS(iy) - (1 + SIGN(1, iy))/2
1198 : END IF
1199 3498288 : iz = cell(3)
1200 3498288 : IF (iz /= 0) THEN
1201 2969404 : iz = 2*ABS(iz) - (1 + SIGN(1, iz))/2
1202 : END IF
1203 :
1204 3498288 : nx = 2*ncell(1) + 1
1205 3498288 : ny = 2*ncell(2) + 1
1206 3498288 : nz = 2*ncell(3) + 1
1207 :
1208 3498288 : hash = ix*ny*nz + iy*nz + iz + 1
1209 :
1210 3498288 : END FUNCTION cellhash
1211 : ! **************************************************************************************************
1212 :
1213 : END MODULE qs_dispersion_utils
1214 :
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