Line data Source code
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 : ! **************************************************************************************************
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 5436 : 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 5436 : 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 5436 : dispersion_env%doabc = .FALSE.
68 5436 : dispersion_env%c9cnst = .FALSE.
69 5436 : dispersion_env%lrc = .FALSE.
70 5436 : dispersion_env%srb = .FALSE.
71 5436 : dispersion_env%verbose = .FALSE.
72 5436 : dispersion_env%nd3_exclude_pair = 0
73 5436 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
74 5436 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
75 5436 : dispersion_env%d3_exclude_pair)
76 5436 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
77 5436 : dispersion_env%d2y_dx2)
78 5436 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
79 5436 : NULLIFY (dispersion_env%dftd_section)
80 5436 : NULLIFY (vdw_section, xc_fun_section)
81 5436 : vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
82 5436 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
83 5436 : CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
84 5436 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
85 112 : NULLIFY (pp_section)
86 112 : pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
87 112 : CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
88 112 : CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
89 112 : 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 : 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 0 : "for a full list of supported functionals")
100 : END IF
101 8 : CALL qs_scaling_dftd2(dispersion_env%scaling, vdw_section)
102 : ELSE
103 12 : CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
104 : END IF
105 : ELSE
106 92 : dispersion_env%exp_pre = 0._dp
107 92 : dispersion_env%scaling = 0._dp
108 : END IF
109 112 : 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 66 : CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
113 66 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
114 66 : CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
115 66 : CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
116 66 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
117 66 : CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
118 660 : dispersion_env%srb_params(1:4) = params(1:4)
119 : ! KG corrections
120 66 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
121 66 : CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
122 66 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
123 44 : CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
124 22 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
125 22 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
126 : END IF
127 66 : IF (.NOT. explicit) THEN
128 56 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
129 56 : 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 0 : "list of supported functionals")
134 : ELSE
135 : CALL section_vals_val_get(vdw_section, &
136 : "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
137 56 : c_val=dispersion_env%ref_functional)
138 : END IF
139 56 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
140 : CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, &
141 40 : dispersion_env%s8, vdw_section)
142 16 : 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 16 : dispersion_env%a2, vdw_section)
145 : END IF
146 : ELSE
147 10 : IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
148 : ! zero damping
149 4 : CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
150 4 : dispersion_env%s6 = scal(1)
151 4 : dispersion_env%sr6 = scal(2)
152 4 : dispersion_env%s8 = scal(3)
153 4 : dispersion_env%a1 = 0.0_dp
154 4 : dispersion_env%a2 = 0.0_dp
155 6 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
156 : ! BJ damping
157 6 : CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
158 6 : dispersion_env%s6 = scal(1)
159 6 : dispersion_env%a1 = scal(2)
160 6 : dispersion_env%s8 = scal(3)
161 6 : dispersion_env%a2 = scal(4)
162 6 : dispersion_env%sr6 = 0.0_dp
163 : END IF
164 : END IF
165 : ELSE
166 46 : dispersion_env%s6 = 0._dp
167 46 : dispersion_env%sr6 = 0._dp
168 46 : dispersion_env%s8 = 0._dp
169 46 : dispersion_env%a1 = 0._dp
170 46 : dispersion_env%a2 = 0._dp
171 46 : dispersion_env%eps_cn = 0._dp
172 : END IF
173 112 : IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
174 26 : CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
175 26 : IF (.NOT. explicit) THEN
176 26 : CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
177 26 : IF (.NOT. exfun) THEN
178 0 : 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 26 : c_val=dispersion_env%ref_functional)
183 : END IF
184 : ELSE
185 0 : CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
186 0 : dispersion_env%s6 = scal(1)
187 0 : dispersion_env%a1 = scal(2)
188 0 : dispersion_env%s8 = scal(3)
189 0 : dispersion_env%a2 = scal(4)
190 0 : dispersion_env%sr6 = 0.0_dp
191 0 : dispersion_env%ref_functional = "none"
192 : END IF
193 26 : 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 26 : l_val=dispersion_env%d4_reference_code)
196 26 : CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
197 26 : CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
198 26 : CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
199 26 : CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
200 : !C9 term default=T for D4
201 26 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
202 26 : IF (exfun) THEN
203 8 : CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
204 : ELSE
205 18 : dispersion_env%doabc = .TRUE.
206 : END IF
207 : END IF
208 112 : 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", &
210 112 : c_val=dispersion_env%parameter_file_name)
211 : ! set DFTD section for output handling
212 112 : dispersion_env%dftd_section => pp_section
213 5324 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
214 46 : NULLIFY (nl_section)
215 46 : nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
216 46 : 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 46 : c_val=dispersion_env%kernel_file_name)
219 46 : CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
220 46 : CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
221 46 : CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
222 46 : CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
223 46 : dispersion_env%b_value = params(1)
224 46 : dispersion_env%c_value = params(2)
225 : END IF
226 5436 : END SUBROUTINE qs_dispersion_env_set
227 :
228 : ! **************************************************************************************************
229 : !> \brief ...
230 : !> \param qs_env ...
231 : !> \param dispersion_env ...
232 : !> \param ounit ...
233 : ! **************************************************************************************************
234 6360 : 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 6360 : 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 6360 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
245 : TYPE(section_vals_type), POINTER :: dft_section
246 :
247 6360 : IF (PRESENT(ounit)) THEN
248 0 : output_unit = ounit
249 : ELSE
250 6360 : NULLIFY (logger)
251 6360 : logger => cp_get_default_logger()
252 :
253 6360 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
254 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
255 6360 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
256 : END IF
257 :
258 6360 : IF (output_unit > 0) THEN
259 : ! vdW type specific output
260 1430 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
261 67 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
262 : ! Pair potentials
263 67 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
264 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
265 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
266 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
267 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
268 8 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
269 8 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
270 8 : nkind = SIZE(atomic_kind_set)
271 19 : DO ikind = 1, nkind
272 11 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
273 11 : CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
274 19 : 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 11 : symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
278 : ELSE
279 0 : WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
280 : END IF
281 : END DO
282 59 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
283 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
284 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
285 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
286 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
287 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
288 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
289 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
290 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
291 9 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
292 0 : DO i = 1, dispersion_env%nd3_exclude_pair
293 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
294 0 : dispersion_env%d3_exclude_pair(i, :)
295 : END DO
296 : END IF
297 50 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
298 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
299 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
300 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
301 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
302 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
303 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
304 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
305 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
306 41 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
307 41 : IF (dispersion_env%nd3_exclude_pair > 0) THEN
308 0 : DO i = 1, dispersion_env%nd3_exclude_pair
309 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
310 0 : dispersion_env%d3_exclude_pair(i, :)
311 : END DO
312 : END IF
313 9 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
314 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.6.0)')")
315 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
316 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
317 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
318 9 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
319 : END IF
320 1363 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
321 13 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
322 : WRITE (output_unit, &
323 13 : fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
324 : WRITE (output_unit, &
325 13 : fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
326 : WRITE (output_unit, &
327 13 : fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
328 : WRITE (output_unit, &
329 13 : fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
330 13 : SELECT CASE (dispersion_env%nl_type)
331 : CASE DEFAULT
332 : ! unknown functional
333 0 : CPABORT("")
334 : CASE (vdw_nl_DRSLL)
335 : WRITE (output_unit, &
336 8 : fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
337 : CASE (vdw_nl_LMKLL)
338 : WRITE (output_unit, &
339 3 : fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
340 : CASE (vdw_nl_RVV10)
341 : WRITE (output_unit, &
342 13 : fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
343 : END SELECT
344 13 : IF (dispersion_env%verbose) THEN
345 : WRITE (output_unit, &
346 12 : 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 12 : dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
349 12 : WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
350 252 : 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 12 : dispersion_env%pw_cutoff
354 : END IF
355 : END IF
356 : END IF
357 6360 : IF (.NOT. PRESENT(ounit)) THEN
358 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
359 6360 : "PRINT%DFT_CONTROL_PARAMETERS")
360 : END IF
361 :
362 6360 : END SUBROUTINE qs_write_dispersion
363 :
364 : ! **************************************************************************************************
365 : !> \brief ...
366 : !> \param scaling ...
367 : !> \param vdw_section ...
368 : ! **************************************************************************************************
369 8 : 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 8 : CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
376 :
377 8 : SELECT CASE (TRIM(functional))
378 : CASE DEFAULT
379 : ! unknown functional
380 0 : CPABORT("No DFT-D2 s6 value available for this functional:"//TRIM(functional))
381 : CASE ("BLYP")
382 2 : scaling = 1.20_dp
383 : CASE ("B3LYP")
384 0 : scaling = 1.05_dp
385 : CASE ("TPSS")
386 0 : scaling = 1.00_dp
387 : CASE ("PBE")
388 6 : scaling = 0.75_dp
389 : CASE ("PBE0")
390 0 : scaling = 0.6_dp
391 : CASE ("B2PLYP")
392 0 : scaling = 0.55_dp
393 : CASE ("BP86")
394 0 : scaling = 1.05_dp
395 : CASE ("B97")
396 8 : scaling = 1.25_dp
397 : END SELECT
398 :
399 8 : END SUBROUTINE qs_scaling_dftd2
400 :
401 : ! **************************************************************************************************
402 : !> \brief ...
403 : !> \param s6 ...
404 : !> \param sr6 ...
405 : !> \param s8 ...
406 : !> \param vdw_section ...
407 : ! **************************************************************************************************
408 40 : 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 40 : CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
416 40 : 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 40 : SELECT CASE (TRIM(functional))
421 : CASE DEFAULT
422 : ! unknown functional
423 0 : CPABORT("No DFT-D3 values available for this functional:"//TRIM(functional))
424 : CASE ("B1B95")
425 0 : s6 = 1.000_dp
426 0 : sr6 = 1.613_dp
427 0 : 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 0 : s6 = 0.56_dp
432 0 : sr6 = 1.586_dp
433 0 : 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 2 : s6 = 0.64_dp
438 2 : sr6 = 1.427_dp
439 2 : 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 0 : s6 = 0.50_dp
444 0 : sr6 = 1.569_dp
445 0 : 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 0 : s6 = 1.000_dp
450 0 : sr6 = 1.261_dp
451 0 : 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 0 : s6 = 1.000_dp
456 0 : sr6 = 0.892_dp
457 0 : s8 = 0.909_dp
458 : CASE ("BHLYP")
459 0 : s6 = 1.000_dp
460 0 : sr6 = 1.370_dp
461 0 : 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 0 : s6 = 1.000_dp
466 0 : sr6 = 1.094_dp
467 0 : 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 0 : s6 = 1.000_dp
472 0 : sr6 = 1.139_dp
473 0 : s8 = 1.683_dp
474 : CASE ("BPBE")
475 0 : s6 = 1.000_dp
476 0 : sr6 = 1.087_dp
477 0 : s8 = 2.033_dp
478 : CASE ("MPWLYP")
479 0 : s6 = 1.000_dp
480 0 : sr6 = 1.239_dp
481 0 : 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 38 : s6 = 1.000_dp
486 38 : sr6 = 1.217_dp
487 38 : s8 = 0.722_dp
488 : CASE ("PBEHPBE")
489 0 : s6 = 1.000_dp
490 0 : sr6 = 1.5703_dp
491 0 : 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 0 : s6 = 1.000_dp
496 0 : sr6 = 1.287_dp
497 0 : 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 0 : s6 = 1.000_dp
502 0 : sr6 = 1.532_dp
503 0 : s8 = 0.862_dp
504 : CASE ("PWB6K")
505 0 : s6 = 1.000_dp
506 0 : sr6 = 1.660_dp
507 0 : 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 0 : s6 = 1.000_dp
512 0 : sr6 = 0.923_dp
513 0 : s8 = 1.010_dp
514 : CASE ("RPBE")
515 0 : s6 = 1.000_dp
516 0 : sr6 = 0.872_dp
517 0 : 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 0 : s6 = 1.000_dp
522 0 : sr6 = 1.166_dp
523 0 : 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 0 : s6 = 1.000_dp
528 0 : sr6 = 1.252_dp
529 0 : s8 = 1.242_dp
530 : CASE ("TPSSH")
531 0 : s6 = 1.000_dp
532 0 : sr6 = 1.223_dp
533 0 : s8 = 1.219_dp
534 : CASE ("B1LYP")
535 0 : s6 = 1.000_dp
536 0 : sr6 = 1.3725_dp
537 0 : s8 = 1.9467_dp
538 : CASE ("B1P86")
539 0 : s6 = 1.000_dp
540 0 : sr6 = 1.1815_dp
541 0 : s8 = 1.1209_dp
542 : CASE ("B3P86")
543 0 : s6 = 1.000_dp
544 0 : sr6 = 1.1897_dp
545 0 : s8 = 1.1961_dp
546 : CASE ("B3PW91")
547 0 : s6 = 1.000_dp
548 0 : sr6 = 1.176_dp
549 0 : s8 = 1.775_dp
550 : CASE ("BMK")
551 0 : s6 = 1.000_dp
552 0 : sr6 = 1.931_dp
553 0 : s8 = 2.168_dp
554 : CASE ("CAMB3LYP")
555 0 : s6 = 1.000_dp
556 0 : sr6 = 1.378_dp
557 0 : s8 = 1.217_dp
558 : CASE ("LCWPBE")
559 0 : s6 = 1.000_dp
560 0 : sr6 = 1.355_dp
561 0 : s8 = 1.279_dp
562 : CASE ("M052X")
563 0 : s6 = 1.000_dp
564 0 : sr6 = 1.417_dp
565 0 : s8 = 0.000_dp
566 : CASE ("M05")
567 0 : s6 = 1.000_dp
568 0 : sr6 = 1.373_dp
569 0 : s8 = 0.595_dp
570 : CASE ("M062X")
571 0 : s6 = 1.000_dp
572 0 : sr6 = 1.619_dp
573 0 : s8 = 0.000_dp
574 : CASE ("M06HF")
575 0 : s6 = 1.000_dp
576 0 : sr6 = 1.446_dp
577 0 : s8 = 0.000_dp
578 : CASE ("M06L")
579 0 : s6 = 1.000_dp
580 0 : sr6 = 1.581_dp
581 0 : s8 = 0.000_dp
582 : CASE ("M06N")
583 0 : s6 = 1.000_dp
584 0 : sr6 = 1.325_dp
585 0 : s8 = 0.000_dp
586 : CASE ("HCTH120")
587 0 : s6 = 1.000_dp
588 0 : sr6 = 1.221_dp
589 0 : s8 = 1.206_dp
590 : CASE ("HCTH407")
591 0 : s6 = 1.000_dp
592 0 : sr6 = 4.0426_dp
593 0 : s8 = 2.7694_dp
594 : CASE ("MPW2PLYP")
595 0 : s6 = 1.000_dp
596 0 : sr6 = 1.5527_dp
597 0 : s8 = 0.7529_dp
598 : CASE ("PKZB")
599 0 : s6 = 1.000_dp
600 0 : sr6 = 0.6327_dp
601 0 : s8 = 0.000_dp
602 : CASE ("PTPSS")
603 0 : s6 = 0.750_dp
604 0 : sr6 = 1.541_dp
605 0 : s8 = 0.879_dp
606 : CASE ("PWPB95")
607 0 : s6 = 0.820_dp
608 0 : sr6 = 1.557_dp
609 0 : s8 = 0.705_dp
610 : CASE ("OLYP")
611 0 : s6 = 1.000_dp
612 0 : sr6 = 0.806_dp
613 0 : s8 = 1.764_dp
614 : CASE ("OPBE")
615 0 : s6 = 1.000_dp
616 0 : sr6 = 0.837_dp
617 0 : s8 = 2.055_dp
618 : CASE ("OTPSS")
619 0 : s6 = 1.000_dp
620 0 : sr6 = 1.128_dp
621 0 : s8 = 1.494_dp
622 : CASE ("PBE1KCIS")
623 0 : s6 = 1.000_dp
624 0 : sr6 = 3.6355_dp
625 0 : s8 = 1.7934_dp
626 : CASE ("PBE38")
627 0 : s6 = 1.000_dp
628 0 : sr6 = 1.333_dp
629 0 : s8 = 0.998_dp
630 : CASE ("PBEH1PBE")
631 0 : s6 = 1.000_dp
632 0 : sr6 = 1.3719_dp
633 0 : s8 = 1.0430_dp
634 : CASE ("PBESOL")
635 0 : s6 = 1.000_dp
636 0 : sr6 = 1.345_dp
637 0 : s8 = 0.612_dp
638 : CASE ("REVSSB")
639 0 : s6 = 1.000_dp
640 0 : sr6 = 1.221_dp
641 0 : s8 = 0.560_dp
642 : CASE ("REVTPSS")
643 0 : s6 = 1.000_dp
644 0 : sr6 = 1.3491_dp
645 0 : s8 = 1.3666_dp
646 : CASE ("SSB")
647 0 : s6 = 1.000_dp
648 0 : sr6 = 1.215_dp
649 0 : s8 = 0.663_dp
650 : CASE ("B97-1")
651 0 : s6 = 1.000_dp
652 0 : sr6 = 3.7924_dp
653 0 : s8 = 1.6418_dp
654 : CASE ("B97-2")
655 0 : s6 = 1.000_dp
656 0 : sr6 = 1.7066_dp
657 0 : s8 = 2.4661_dp
658 : CASE ("B98")
659 0 : s6 = 1.000_dp
660 0 : sr6 = 2.6895_dp
661 0 : s8 = 1.9078_dp
662 : CASE ("BOP")
663 0 : s6 = 1.000_dp
664 0 : sr6 = 0.929_dp
665 0 : s8 = 1.975_dp
666 : CASE ("HISS")
667 0 : s6 = 1.000_dp
668 0 : sr6 = 1.3338_dp
669 0 : s8 = 0.7615_dp
670 : CASE ("HSE03")
671 0 : s6 = 1.000_dp
672 0 : sr6 = 1.3944_dp
673 0 : s8 = 1.0156_dp
674 : CASE ("HSE06")
675 0 : s6 = 1.000_dp
676 0 : sr6 = 1.129_dp
677 0 : s8 = 0.109_dp
678 : CASE ("M08HX")
679 0 : s6 = 1.000_dp
680 0 : sr6 = 1.6247_dp
681 0 : s8 = 0.000_dp
682 : CASE ("MN15L")
683 0 : s6 = 1.000_dp
684 0 : sr6 = 3.3388_dp
685 0 : s8 = 0.000_dp
686 : CASE ("MPWPW91")
687 0 : s6 = 1.0000_dp
688 0 : sr6 = 1.3725_dp
689 0 : s8 = 1.9467_dp
690 : CASE ("MPW1B95")
691 0 : s6 = 1.000_dp
692 0 : sr6 = 1.605_dp
693 0 : s8 = 1.118_dp
694 : CASE ("MPW1KCIS")
695 0 : s6 = 1.000_dp
696 0 : sr6 = 1.7231_dp
697 0 : s8 = 2.2917_dp
698 : CASE ("MPW1LYP")
699 0 : s6 = 1.000_dp
700 0 : sr6 = 2.0512_dp
701 0 : s8 = 1.9529_dp
702 : CASE ("MPW1PW91")
703 0 : s6 = 1.000_dp
704 0 : sr6 = 1.2892_dp
705 0 : s8 = 1.4758_dp
706 : CASE ("MPWB1K")
707 0 : s6 = 1.000_dp
708 0 : sr6 = 1.671_dp
709 0 : s8 = 1.061_dp
710 : CASE ("MPWKCIS1K")
711 0 : s6 = 1.000_dp
712 0 : sr6 = 1.4853_dp
713 0 : s8 = 1.7553_dp
714 : CASE ("O3LYP")
715 0 : s6 = 1.000_dp
716 0 : sr6 = 1.4060_dp
717 0 : s8 = 1.8058_dp
718 : CASE ("PW1PW")
719 0 : s6 = 1.000_dp
720 0 : sr6 = 1.4968_dp
721 0 : s8 = 1.1786_dp
722 : CASE ("PW91P86")
723 0 : s6 = 1.0000_dp
724 0 : sr6 = 2.1040_dp
725 0 : s8 = 0.8747_dp
726 : CASE ("REVPBE0")
727 0 : s6 = 1.000_dp
728 0 : sr6 = 0.949_dp
729 0 : s8 = 0.792_dp
730 : CASE ("REVPBE38")
731 0 : s6 = 1.000_dp
732 0 : sr6 = 1.021_dp
733 0 : s8 = 0.862_dp
734 : CASE ("REVTPSSh")
735 0 : s6 = 1.000_dp
736 0 : sr6 = 1.3224_dp
737 0 : s8 = 1.2504_dp
738 : CASE ("REVTPSS0")
739 0 : s6 = 1.000_dp
740 0 : sr6 = 1.2881_dp
741 0 : s8 = 1.0649_dp
742 : CASE ("TPSS1KCIS")
743 0 : s6 = 1.000_dp
744 0 : sr6 = 1.7729_dp
745 0 : s8 = 2.0902_dp
746 : CASE ("THCTHHYB")
747 0 : s6 = 1.000_dp
748 0 : sr6 = 1.5001_dp
749 0 : s8 = 1.6302_dp
750 : CASE ("RPW86PBE")
751 0 : s6 = 1.000_dp
752 0 : sr6 = 1.224_dp
753 0 : s8 = 0.901_dp
754 : CASE ("SCAN")
755 0 : s6 = 1.000_dp
756 0 : sr6 = 1.324_dp
757 0 : s8 = 0.000_dp
758 : CASE ("THCTH")
759 0 : s6 = 1.000_dp
760 0 : sr6 = 0.932_dp
761 0 : s8 = 0.5662_dp
762 : CASE ("XLYP")
763 0 : s6 = 1.0000_dp
764 0 : sr6 = 0.9384_dp
765 0 : s8 = 0.7447_dp
766 : CASE ("X3LYP")
767 0 : s6 = 1.000_dp
768 0 : sr6 = 1.0000_dp
769 40 : s8 = 0.2990_dp
770 : END SELECT
771 :
772 40 : 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 16 : 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 16 : 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 16 : SELECT CASE (TRIM(functional))
794 : CASE DEFAULT
795 : ! unknown functional
796 0 : CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
797 : CASE ("B1B95")
798 0 : s6 = 1.0000_dp
799 0 : a1 = 0.2092_dp
800 0 : s8 = 1.4507_dp
801 0 : a2 = 5.5545_dp
802 : CASE ("B2GPPLYP")
803 0 : s6 = 0.5600_dp
804 0 : a1 = 0.0000_dp
805 0 : s8 = 0.2597_dp
806 0 : a2 = 6.3332_dp
807 : CASE ("B3PW91")
808 0 : s6 = 1.0000_dp
809 0 : a1 = 0.4312_dp
810 0 : s8 = 2.8524_dp
811 0 : a2 = 4.4693_dp
812 : CASE ("BHLYP")
813 0 : s6 = 1.0000_dp
814 0 : a1 = 0.2793_dp
815 0 : s8 = 1.0354_dp
816 0 : a2 = 4.9615_dp
817 : CASE ("BMK")
818 0 : s6 = 1.0000_dp
819 0 : a1 = 0.1940_dp
820 0 : s8 = 2.0860_dp
821 0 : a2 = 5.9197_dp
822 : CASE ("BOP")
823 0 : s6 = 1.0000_dp
824 0 : a1 = 0.4870_dp
825 0 : s8 = 3.2950_dp
826 0 : a2 = 3.5043_dp
827 : CASE ("BPBE")
828 0 : s6 = 1.0000_dp
829 0 : a1 = 0.4567_dp
830 0 : s8 = 4.0728_dp
831 0 : a2 = 4.3908_dp
832 : CASE ("B97-3c")
833 4 : s6 = 1.0000_dp
834 4 : a1 = 0.3700_dp
835 4 : s8 = 1.5000_dp
836 4 : a2 = 4.1000_dp
837 : CASE ("CAMB3LYP")
838 0 : s6 = 1.0000_dp
839 0 : a1 = 0.3708_dp
840 0 : s8 = 2.0674_dp
841 0 : a2 = 5.4743_dp
842 : CASE ("DSDBLYP")
843 0 : s6 = 0.5000_dp
844 0 : a1 = 0.0000_dp
845 0 : s8 = 0.2130_dp
846 0 : a2 = 6.0519_dp
847 : CASE ("DSDPBEP86")
848 0 : s6 = 0.4180_dp
849 0 : a1 = 0.0000_dp
850 0 : s8 = 0.0000_dp
851 0 : a2 = 5.6500_dp
852 : CASE ("DSDPBEB95")
853 0 : s6 = 0.6100_dp
854 0 : a1 = 0.0000_dp
855 0 : s8 = 0.0000_dp
856 0 : a2 = 6.2000_dp
857 : CASE ("LCWPBE")
858 0 : s6 = 1.0000_dp
859 0 : a1 = 0.3919_dp
860 0 : s8 = 1.8541_dp
861 0 : a2 = 5.0897_dp
862 : CASE ("LCWhPBE")
863 0 : s6 = 1.0000_dp
864 0 : a1 = 0.2746_dp
865 0 : s8 = 1.1908_dp
866 0 : a2 = 5.3157_dp
867 : CASE ("MPW1B95")
868 0 : s6 = 1.0000_dp
869 0 : a1 = 0.1955_dp
870 0 : s8 = 1.0508_dp
871 0 : a2 = 6.4177_dp
872 : CASE ("MPW2PLYP")
873 0 : s6 = 0.6600_dp
874 0 : a1 = 0.4105_dp
875 0 : s8 = 0.6223_dp
876 0 : a2 = 5.0136_dp
877 : CASE ("MPWB1K")
878 0 : s6 = 1.0000_dp
879 0 : a1 = 0.1474_dp
880 0 : s8 = 0.9499_dp
881 0 : a2 = 6.6223_dp
882 : CASE ("MPWLYP")
883 0 : s6 = 1.0000_dp
884 0 : a1 = 0.4831_dp
885 0 : s8 = 2.0077_dp
886 0 : a2 = 4.5323_dp
887 : CASE ("OLYP")
888 0 : s6 = 1.0000_dp
889 0 : a1 = 0.5299_dp
890 0 : s8 = 2.6205_dp
891 0 : a2 = 2.8065_dp
892 : CASE ("OPBE")
893 0 : s6 = 1.0000_dp
894 0 : a1 = 0.5512_dp
895 0 : s8 = 3.3816_dp
896 0 : a2 = 2.9444_dp
897 : CASE ("OTPSS")
898 0 : s6 = 1.0000_dp
899 0 : a1 = 0.4634_dp
900 0 : s8 = 2.7495_dp
901 0 : a2 = 4.3153_dp
902 : CASE ("PBE38")
903 0 : s6 = 1.0000_dp
904 0 : a1 = 0.3995_dp
905 0 : s8 = 1.4623_dp
906 0 : a2 = 5.1405_dp
907 : CASE ("PBEsol")
908 0 : s6 = 1.0000_dp
909 0 : a1 = 0.4466_dp
910 0 : s8 = 2.9491_dp
911 0 : a2 = 6.1742_dp
912 : CASE ("PTPSS")
913 0 : s6 = 0.7500_dp
914 0 : a1 = 0.0000_dp
915 0 : s8 = 0.2804_dp
916 0 : a2 = 6.5745_dp
917 : CASE ("PWB6K")
918 0 : s6 = 1.0000_dp
919 0 : a1 = 0.1805_dp
920 0 : s8 = 0.9383_dp
921 0 : a2 = 7.7627_dp
922 : CASE ("revSSB")
923 0 : s6 = 1.0000_dp
924 0 : a1 = 0.4720_dp
925 0 : s8 = 0.4389_dp
926 0 : a2 = 4.0986_dp
927 : CASE ("SSB")
928 0 : s6 = 1.0000_dp
929 0 : a1 = -0.0952_dp
930 0 : s8 = -0.1744_dp
931 0 : a2 = 5.2170_dp
932 : CASE ("TPSSh")
933 0 : s6 = 1.0000_dp
934 0 : a1 = 0.4529_dp
935 0 : s8 = 2.2382_dp
936 0 : a2 = 4.6550_dp
937 : CASE ("HCTH120")
938 0 : s6 = 1.0000_dp
939 0 : a1 = 0.3563_dp
940 0 : s8 = 1.0821_dp
941 0 : a2 = 4.3359_dp
942 : CASE ("B2PLYP")
943 0 : s6 = 0.6400_dp
944 0 : a1 = 0.3065_dp
945 0 : s8 = 0.9147_dp
946 0 : a2 = 5.0570_dp
947 : CASE ("B1LYP")
948 0 : s6 = 1.0000_dp
949 0 : a1 = 0.1986_dp
950 0 : s8 = 2.1167_dp
951 0 : a2 = 5.3875_dp
952 : CASE ("B1P86")
953 0 : s6 = 1.0000_dp
954 0 : a1 = 0.4724_dp
955 0 : s8 = 3.5681_dp
956 0 : a2 = 4.9858_dp
957 : CASE ("B3LYP")
958 0 : s6 = 1.0000_dp
959 0 : a1 = 0.3981_dp
960 0 : s8 = 1.9889_dp
961 0 : a2 = 4.4211_dp
962 : CASE ("B3P86")
963 0 : s6 = 1.0000_dp
964 0 : a1 = 0.4601_dp
965 0 : s8 = 3.3211_dp
966 0 : a2 = 4.9294_dp
967 : CASE ("B97-1")
968 0 : s6 = 1.0000_dp
969 0 : a1 = 0.0000_dp
970 0 : s8 = 0.4814_dp
971 0 : a2 = 6.2279_dp
972 : CASE ("B97-2")
973 0 : s6 = 1.0000_dp
974 0 : a1 = 0.0000_dp
975 0 : s8 = 0.9448_dp
976 0 : a2 = 5.4603_dp
977 : CASE ("B97-D")
978 0 : s6 = 1.0000_dp
979 0 : a1 = 0.5545_dp
980 0 : s8 = 2.2609_dp
981 0 : a2 = 3.2297_dp
982 : CASE ("B98")
983 0 : s6 = 1.0000_dp
984 0 : a1 = 0.0000_dp
985 0 : s8 = 0.7086_dp
986 0 : a2 = 6.0672_dp
987 : CASE ("BLYP")
988 2 : s6 = 1.0000_dp
989 2 : a1 = 0.4298_dp
990 2 : s8 = 2.6996_dp
991 2 : a2 = 4.2359_dp
992 : CASE ("BP86")
993 0 : s6 = 1.0000_dp
994 0 : a1 = 0.3946_dp
995 0 : s8 = 3.2822_dp
996 0 : a2 = 4.8516_dp
997 : CASE ("DSD-BLYP")
998 0 : s6 = 0.5000_dp
999 0 : a1 = 0.0000_dp
1000 0 : s8 = 0.2130_dp
1001 0 : a2 = 6.0519_dp
1002 : CASE ("HCTH407")
1003 0 : s6 = 1.0000_dp
1004 0 : a1 = 0.0000_dp
1005 0 : s8 = 0.6490_dp
1006 0 : a2 = 4.8162_dp
1007 : CASE ("HISS")
1008 0 : s6 = 1.0000_dp
1009 0 : a1 = 0.0000_dp
1010 0 : s8 = 1.6112_dp
1011 0 : a2 = 7.3539_dp
1012 : CASE ("HSE03")
1013 0 : s6 = 1.0000_dp
1014 0 : a1 = 0.0000_dp
1015 0 : s8 = 1.1243_dp
1016 0 : a2 = 6.8889_dp
1017 : CASE ("HSE06")
1018 0 : s6 = 1.0000_dp
1019 0 : a1 = 0.3830_dp
1020 0 : s8 = 2.3100_dp
1021 0 : a2 = 5.6850_dp
1022 : CASE ("M11")
1023 0 : s6 = 1.0000_dp
1024 0 : a1 = 0.0000_dp
1025 0 : s8 = 2.8112_dp
1026 0 : a2 = 10.1389_dp
1027 : CASE ("MN12SX")
1028 0 : s6 = 1.0000_dp
1029 0 : a1 = 0.0983_dp
1030 0 : s8 = 1.1674_dp
1031 0 : a2 = 8.0259_dp
1032 : CASE ("MN15")
1033 0 : s6 = 1.0000_dp
1034 0 : a1 = 2.0971_dp
1035 0 : s8 = 0.7862_dp
1036 0 : a2 = 7.5923_dp
1037 : CASE ("mPWPW91")
1038 0 : s6 = 1.0000_dp
1039 0 : a1 = 0.3168_dp
1040 0 : s8 = 1.7974_dp
1041 0 : a2 = 4.7732_dp
1042 : CASE ("MPW1PW91")
1043 0 : s6 = 1.0000_dp
1044 0 : a1 = 0.3342_dp
1045 0 : s8 = 1.8744_dp
1046 0 : a2 = 4.9819_dp
1047 : CASE ("MPW1KCIS")
1048 0 : s6 = 1.0000_dp
1049 0 : a1 = 0.0576_dp
1050 0 : s8 = 1.0893_dp
1051 0 : a2 = 5.5314_dp
1052 : CASE ("MPWKCIS1K")
1053 0 : s6 = 1.0000_dp
1054 0 : a1 = 0.0855_dp
1055 0 : s8 = 1.2875_dp
1056 0 : a2 = 5.8961_dp
1057 : CASE ("N12SX")
1058 0 : s6 = 1.0000_dp
1059 0 : a1 = 0.3283_dp
1060 0 : s8 = 2.4900_dp
1061 0 : a2 = 5.7898_dp
1062 : CASE ("O3LYP")
1063 0 : s6 = 1.0000_dp
1064 0 : a1 = 0.0963_dp
1065 0 : s8 = 1.8171_dp
1066 0 : a2 = 5.9940_dp
1067 : CASE ("PBE0")
1068 0 : s6 = 1.0000_dp
1069 0 : a1 = 0.4145_dp
1070 0 : s8 = 1.2177_dp
1071 0 : a2 = 4.8593_dp
1072 : CASE ("PBE")
1073 10 : s6 = 1.0000_dp
1074 10 : a1 = 0.4289_dp
1075 10 : s8 = 0.7875_dp
1076 10 : a2 = 4.4407_dp
1077 : CASE ("PBEhPBE")
1078 0 : s6 = 1.0000_dp
1079 0 : a1 = 0.0000_dp
1080 0 : s8 = 1.1152_dp
1081 0 : a2 = 6.7184_dp
1082 : CASE ("PBEh1PBE")
1083 0 : s6 = 1.0000_dp
1084 0 : a1 = 0.0000_dp
1085 0 : s8 = 1.4877_dp
1086 0 : a2 = 7.0385_dp
1087 : CASE ("PBE1KCIS")
1088 0 : s6 = 1.0000_dp
1089 0 : a1 = 0.0000_dp
1090 0 : s8 = 0.7688_dp
1091 0 : a2 = 6.2794_dp
1092 : CASE ("PW6B95")
1093 0 : s6 = 1.0000_dp
1094 0 : a1 = 0.2076_dp
1095 0 : s8 = 0.7257_dp
1096 0 : a2 = 6.3750_dp
1097 : CASE ("PWPB95")
1098 0 : s6 = 0.8200_dp
1099 0 : a1 = 0.0000_dp
1100 0 : s8 = 0.2904_dp
1101 0 : a2 = 7.3141_dp
1102 : CASE ("revPBE0")
1103 0 : s6 = 1.0000_dp
1104 0 : a1 = 0.4679_dp
1105 0 : s8 = 1.7588_dp
1106 0 : a2 = 3.7619_dp
1107 : CASE ("revPBE38")
1108 0 : s6 = 1.0000_dp
1109 0 : a1 = 0.4309_dp
1110 0 : s8 = 1.4760_dp
1111 0 : a2 = 3.9446_dp
1112 : CASE ("revPBE")
1113 0 : s6 = 1.0000_dp
1114 0 : a1 = 0.5238_dp
1115 0 : s8 = 2.3550_dp
1116 0 : a2 = 3.5016_dp
1117 : CASE ("revTPSS")
1118 0 : s6 = 1.0000_dp
1119 0 : a1 = 0.4426_dp
1120 0 : s8 = 1.4023_dp
1121 0 : a2 = 4.4723_dp
1122 : CASE ("revTPSS0")
1123 0 : s6 = 1.0000_dp
1124 0 : a1 = 0.2218_dp
1125 0 : s8 = 1.6151_dp
1126 0 : a2 = 5.7985_dp
1127 : CASE ("revTPSSh")
1128 0 : s6 = 1.0000_dp
1129 0 : a1 = 0.2660_dp
1130 0 : s8 = 1.4076_dp
1131 0 : a2 = 5.3761_dp
1132 : CASE ("RPBE")
1133 0 : s6 = 1.0000_dp
1134 0 : a1 = 0.1820_dp
1135 0 : s8 = 0.8318_dp
1136 0 : a2 = 4.0094_dp
1137 : CASE ("RPW86PBE")
1138 0 : s6 = 1.0000_dp
1139 0 : a1 = 0.4613_dp
1140 0 : s8 = 1.3845_dp
1141 0 : a2 = 4.5062_dp
1142 : CASE ("SCAN")
1143 0 : s6 = 1.0000_dp
1144 0 : a1 = 0.538_dp
1145 0 : s8 = 0.0000_dp
1146 0 : a2 = 5.420_dp
1147 : CASE ("SOGGA11X")
1148 0 : s6 = 1.0000_dp
1149 0 : a1 = 0.1330_dp
1150 0 : s8 = 1.1426_dp
1151 0 : a2 = 5.7381_dp
1152 : CASE ("TPSS0")
1153 0 : s6 = 1.0000_dp
1154 0 : a1 = 0.3768_dp
1155 0 : s8 = 1.2576_dp
1156 0 : a2 = 4.5865_dp
1157 : CASE ("TPSS1KCIS")
1158 0 : s6 = 1.0000_dp
1159 0 : a1 = 0.0000_dp
1160 0 : s8 = 1.0542_dp
1161 0 : a2 = 6.0201_dp
1162 : CASE ("TPSS")
1163 0 : s6 = 1.0000_dp
1164 0 : a1 = 0.4535_dp
1165 0 : s8 = 1.9435_dp
1166 0 : a2 = 4.4752_dp
1167 : CASE ("tHCTH")
1168 0 : s6 = 1.0000_dp
1169 0 : a1 = 0.0000_dp
1170 0 : s8 = 1.2626_dp
1171 0 : a2 = 5.6162_dp
1172 : CASE ("tHCTHhyb")
1173 0 : s6 = 1.0000_dp
1174 0 : a1 = 0.0000_dp
1175 0 : s8 = 0.9585_dp
1176 0 : a2 = 6.2303_dp
1177 : CASE ("XLYP")
1178 0 : s6 = 1.0000_dp
1179 0 : a1 = 0.0809_dp
1180 0 : s8 = 1.5669_dp
1181 0 : a2 = 5.3166_dp
1182 : CASE ("X3LYP")
1183 0 : s6 = 1.0000_dp
1184 0 : a1 = 0.2022_dp
1185 0 : s8 = 1.5744_dp
1186 16 : a2 = 5.4184_dp
1187 : END SELECT
1188 :
1189 16 : END SUBROUTINE qs_scaling_dftd3bj
1190 :
1191 : ! **************************************************************************************************
1192 : !> \brief ...
1193 : !> \param cell ...
1194 : !> \param ncell ...
1195 : !> \return ...
1196 : ! **************************************************************************************************
1197 3498288 : 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 13993152 : CPASSERT(ALL(ABS(cell) <= ncell))
1204 :
1205 3498288 : ix = cell(1)
1206 3498288 : IF (ix /= 0) THEN
1207 2969392 : ix = 2*ABS(ix) - (1 + SIGN(1, ix))/2
1208 : END IF
1209 3498288 : iy = cell(2)
1210 3498288 : IF (iy /= 0) THEN
1211 2969404 : iy = 2*ABS(iy) - (1 + SIGN(1, iy))/2
1212 : END IF
1213 3498288 : iz = cell(3)
1214 3498288 : IF (iz /= 0) THEN
1215 2969404 : iz = 2*ABS(iz) - (1 + SIGN(1, iz))/2
1216 : END IF
1217 :
1218 3498288 : nx = 2*ncell(1) + 1
1219 3498288 : ny = 2*ncell(2) + 1
1220 3498288 : nz = 2*ncell(3) + 1
1221 :
1222 3498288 : hash = ix*ny*nz + iy*nz + iz + 1
1223 :
1224 3498288 : END FUNCTION cellhash
1225 : ! **************************************************************************************************
1226 :
1227 : END MODULE qs_dispersion_utils
1228 :
|
