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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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Set disperson types for DFT calculations
10!> \author JGH (04.2014)
11! **************************************************************************************************
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_funct_b3lyp, xc_funct_blyp, xc_funct_bp, &
23 xc_funct_no_shortcut, xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, &
24 xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
25 USE input_section_types, ONLY: section_vals_get_subs_vals,&
26 section_vals_type,&
27 section_vals_val_get
28 USE kinds, ONLY: default_string_length,&
29 dp
30 USE physcon, ONLY: bohr,&
31 kjmol
32 USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
33 qs_dispersion_type
34 USE qs_environment_types, ONLY: get_qs_env,&
35 qs_environment_type
36 USE qs_kind_types, ONLY: get_qs_kind,&
37 qs_kind_type
38 USE string_utilities, ONLY: lowercase,&
39 uppercase
40#include "./base/base_uses.f90"
41
42 IMPLICIT NONE
43
44 PRIVATE
45
46 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
47
48 PUBLIC :: qs_dispersion_env_set, qs_write_dispersion, &
49 qs_scaling_dftd3, qs_scaling_dftd3bj
50 PUBLIC :: cellhash, xc_functional_to_d_name, xc_functional_to_d4_name_int, xc_functional_detect_expanded
51
52! **************************************************************************************************
53CONTAINS
54 ! **************************************************************************************************
55!> \brief ...
56!> \param xc_functional_name ...
57!> \param d_functional_name ...
58! **************************************************************************************************
59 SUBROUTINE xc_functional_to_d_name(xc_functional_name, d_functional_name)
60 CHARACTER(len=*), INTENT(IN) :: xc_functional_name
61 CHARACTER(len=*), INTENT(OUT) :: d_functional_name
62
63 IF (trim(adjustl(xc_functional_name)) == "BP") THEN
64 d_functional_name = "bp86"
65 ELSE
66 d_functional_name = trim(adjustl(xc_functional_name))
67 CALL lowercase(d_functional_name)
68 END IF
69
70 END SUBROUTINE xc_functional_to_d_name
71
72! **************************************************************************************************
73!> \brief ...
74!> \param xc_functional_id ...
75!> \param xc_functional_name ...
76! **************************************************************************************************
77 SUBROUTINE xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
78 INTEGER, INTENT(IN) :: xc_functional_id
79 CHARACTER(len=*), INTENT(OUT) :: xc_functional_name
80
81 SELECT CASE (xc_functional_id)
82 CASE (xc_funct_pbe)
83 xc_functional_name = "PBE"
84 CASE (xc_funct_pbe0)
85 xc_functional_name = "PBE0"
86 CASE (xc_funct_b3lyp)
87 xc_functional_name = "B3LYP"
88 CASE (xc_funct_blyp)
89 xc_functional_name = "BLYP"
90 CASE (xc_funct_bp)
91 xc_functional_name = "BP"
92 CASE (xc_funct_tpss)
93 xc_functional_name = "TPSS"
94 CASE DEFAULT
95 xc_functional_name = "NONE"
96 END SELECT
97
98 END SUBROUTINE xc_functional_to_d4_name_int
99
100! **************************************************************************************************
101!> \brief ...
102!> \param xc_fun_section ...
103!> \param xc_functional_name ...
104! **************************************************************************************************
105 SUBROUTINE xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
106 TYPE(section_vals_type), POINTER :: xc_fun_section
107 CHARACTER(len=*), INTENT(OUT) :: xc_functional_name
108
109 CHARACTER(len=20), ALLOCATABLE :: sub_names(:)
110 INTEGER :: i, n_explicit
111 LOGICAL :: has_becke88, has_lyp, has_mgga_c_r2scan, has_mgga_c_scan, has_mgga_x_r2scan, &
112 has_mgga_x_scan, has_optx, has_p86c, has_pbe0_13, has_vwn, has_xalpha
113 REAL(dp) :: scal_x_pbe
114 TYPE(section_vals_type), POINTER :: sub_section
115
116 n_explicit = 0
117 has_becke88 = .false.; has_lyp = .false.; has_vwn = .false.; has_p86c = .false.
118 has_xalpha = .false.; has_optx = .false.; has_pbe0_13 = .false.
119 has_mgga_c_r2scan = .false.; has_mgga_x_r2scan = .false.
120 has_mgga_c_scan = .false.; has_mgga_x_scan = .false.
121
122 ALLOCATE (sub_names(xc_fun_section%section%n_subsections))
123
124 DO i = 1, xc_fun_section%section%n_subsections
125 sub_section => xc_fun_section%subs_vals(i, 1)%section_vals
126 IF (SIZE(sub_section%values, 2) > 0) THEN
127 n_explicit = n_explicit + 1
128 sub_names(n_explicit) = trim(adjustl(sub_section%section%name))
129 SELECT CASE (sub_names(n_explicit))
130 CASE ("BECKE88"); has_becke88 = .true.
131 CASE ("LYP"); has_lyp = .true.
132 CASE ("VWN"); has_vwn = .true.
133 CASE ("P86C"); has_p86c = .true.
134 CASE ("XALPHA"); has_xalpha = .true.
135 CASE ("OPTX"); has_optx = .true.
136 CASE ("MGGA_C_R2SCAN"); has_mgga_c_r2scan = .true.
137 CASE ("MGGA_X_R2SCAN"); has_mgga_x_r2scan = .true.
138 CASE ("MGGA_C_SCAN"); has_mgga_c_scan = .true.
139 CASE ("MGGA_X_SCAN"); has_mgga_x_scan = .true.
140 CASE ("PBE0_1/3"); has_pbe0_13 = .true.
141 CASE ("PBE")
142 CALL section_vals_val_get(sub_section, "SCALE_X", r_val=scal_x_pbe)
143 IF (abs(scal_x_pbe - 0.75_dp) < 0.01_dp) has_pbe0_13 = .true.
144 END SELECT
145 END IF
146 END DO
147
148 IF (has_becke88 .AND. has_lyp .AND. has_vwn .AND. has_xalpha) THEN
149 xc_functional_name = "B3LYP"
150 ELSE IF (has_becke88 .AND. has_lyp) THEN
151 xc_functional_name = merge("PBE0", "BLYP", has_pbe0_13)
152 ELSE IF (has_becke88 .AND. has_p86c) THEN
153 xc_functional_name = "BP"
154 ELSE IF (has_optx .AND. has_lyp) THEN
155 xc_functional_name = "OLYP"
156 ELSE IF (has_mgga_c_r2scan .AND. has_mgga_x_r2scan) THEN
157 xc_functional_name = "R2SCAN"
158 ELSE IF (has_mgga_c_scan .AND. has_mgga_x_scan) THEN
159 xc_functional_name = "SCAN"
160 ELSE IF (n_explicit == 1 .AND. has_pbe0_13) THEN
161 xc_functional_name = "PBE0"
162 ELSE IF (n_explicit == 1) THEN
163 xc_functional_name = sub_names(1)
164 ELSE
165 xc_functional_name = "NONE"
166 END IF
167
168 END SUBROUTINE xc_functional_detect_expanded
169
170!> \brief ...
171!> \param dispersion_env ...
172!> \param xc_section ...
173! **************************************************************************************************
174 SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
175 TYPE(qs_dispersion_type), POINTER :: dispersion_env
176 TYPE(section_vals_type), POINTER :: xc_section
177
178 CHARACTER(len=60) :: xc_functional_name
179 INTEGER :: xc_functional_id
180 LOGICAL :: exfun, explicit
181 REAL(dp), POINTER :: params(:), scal(:)
182 TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
183 xc_fun_section
184
185 cpassert(ASSOCIATED(dispersion_env))
186
187 ! set general defaults
188 dispersion_env%doabc = .false.
189 dispersion_env%c9cnst = .false.
190 dispersion_env%lrc = .false.
191 dispersion_env%srb = .false.
192 dispersion_env%verbose = .false.
193 dispersion_env%nd3_exclude_pair = 0
194 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
195 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
196 dispersion_env%d3_exclude_pair)
197 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
198 dispersion_env%d2y_dx2)
199 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
200 NULLIFY (dispersion_env%dftd_section)
201 NULLIFY (vdw_section, xc_fun_section)
202 vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
203 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
204 CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_functional_id)
205 IF (xc_functional_id == xc_funct_no_shortcut .OR. xc_functional_id == xc_none) THEN
206 CALL xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
207 ELSE
208 CALL xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
209 END IF
210 CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
211 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
212 NULLIFY (pp_section)
213 pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
214 CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
215 CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
216 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
217 ! functional parameters for Grimme D2 type
218 CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
219 CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
220 IF (.NOT. explicit) THEN
221 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
222 IF (.NOT. exfun) THEN
223 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
224 IF (dispersion_env%ref_functional == "none") THEN
225 CALL cp_abort(__location__, &
226 "D2 vdW: XC_FUNCTIONAL not supported. "// &
227 "Set REFERENCE_FUNCTIONAL explicitly. "// &
228 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
229 "for a full list of supported functionals")
230 END IF
231 ELSE
232 CALL section_vals_val_get(vdw_section, &
233 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
234 c_val=dispersion_env%ref_functional)
235 END IF
236 CALL qs_scaling_dftd2(dispersion_env%scaling, dispersion_env%ref_functional)
237 ELSE
238 CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
239 END IF
240 ELSE
241 dispersion_env%exp_pre = 0._dp
242 dispersion_env%scaling = 0._dp
243 END IF
244 IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
245 dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
246 ! functional parameters for Grimme DFT-D3 type
247 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
248 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
249 CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
250 CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
251 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
252 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
253 dispersion_env%srb_params(1:4) = params(1:4)
254 ! KG corrections
255 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
256 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
257 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
258 CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
259 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
260 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
261 END IF
262 IF (.NOT. explicit) THEN
263 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
264 IF (.NOT. exfun) THEN
265 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
266 IF (dispersion_env%ref_functional == "none") THEN
267 CALL cp_abort(__location__, &
268 "D3 vdW: XC_FUNCTIONAL not supported. "// &
269 "Set REFERENCE_FUNCTIONAL explicitly. "// &
270 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
271 "list of supported functionals")
272 END IF
273 ELSE
274 CALL section_vals_val_get(vdw_section, &
275 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
276 c_val=dispersion_env%ref_functional)
277 END IF
278 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
279 l_val=dispersion_env%d3_reference_code)
280 IF (.NOT. dispersion_env%d3_reference_code) THEN
281 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
282 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
283 dispersion_env%ref_functional)
284 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
285 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
286 dispersion_env%a2, dispersion_env%ref_functional)
287 END IF
288 END IF
289 ELSE
290 dispersion_env%d3_scaling_explicit = .true.
291 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
292 IF (.NOT. exfun) THEN
293 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
294 IF (dispersion_env%ref_functional == "none") THEN
295 dispersion_env%ref_functional = ""
296 END IF
297 ELSE
298 CALL section_vals_val_get(vdw_section, &
299 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
300 c_val=dispersion_env%ref_functional)
301 END IF
302 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
303 l_val=dispersion_env%d3_reference_code)
304 IF (.NOT. dispersion_env%d3_reference_code) THEN
305 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
306 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
307 dispersion_env%ref_functional)
308 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
309 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
310 dispersion_env%a2, dispersion_env%ref_functional)
311 END IF
312 END IF
313 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
314 CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
315 dispersion_env%s6 = scal(1)
316 dispersion_env%sr6 = scal(2)
317 dispersion_env%s8 = scal(3)
318 dispersion_env%a1 = 0.0_dp
319 dispersion_env%a2 = 0.0_dp
320 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
321 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
322 dispersion_env%s6 = scal(1)
323 dispersion_env%a1 = scal(2)
324 dispersion_env%s8 = scal(3)
325 dispersion_env%a2 = scal(4)
326 dispersion_env%sr6 = 0.0_dp
327 END IF
328 END IF
329 ELSE
330 dispersion_env%s6 = 0._dp
331 dispersion_env%sr6 = 0._dp
332 dispersion_env%s8 = 0._dp
333 dispersion_env%s9 = 0._dp
334 dispersion_env%a1 = 0._dp
335 dispersion_env%a2 = 0._dp
336 dispersion_env%eps_cn = 0._dp
337 END IF
338 IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
339 CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
340 IF (.NOT. explicit) THEN
341 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
342 IF (.NOT. exfun) THEN
343 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
344 ELSE
345 CALL section_vals_val_get(vdw_section, &
346 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
347 c_val=dispersion_env%ref_functional)
348 END IF
349 IF (trim(adjustl(dispersion_env%ref_functional)) == "none") THEN
350 cpabort("D4: XC_FUNCTIONAL not supported. Set REFERENCE_FUNCTIONAL explicitly.")
351 END IF
352 ELSE
353 CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
354 dispersion_env%s6 = scal(1)
355 dispersion_env%a1 = scal(2)
356 dispersion_env%s8 = scal(3)
357 dispersion_env%a2 = scal(4)
358 dispersion_env%sr6 = 0.0_dp
359 dispersion_env%ref_functional = "none"
360 END IF
361 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
362 CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
363 l_val=dispersion_env%d4_reference_code)
364 CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
365 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
366 l_val=dispersion_env%d3_reference_code)
367 CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
368 CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
369 CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
370 !C9 term default=T for D4
371 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
372 IF (exfun) THEN
373 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
374 ELSE
375 dispersion_env%doabc = .true.
376 END IF
377 END IF
378 CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
379 CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
380 c_val=dispersion_env%parameter_file_name)
381 ! set DFTD section for output handling
382 dispersion_env%dftd_section => pp_section
383 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
384 NULLIFY (nl_section)
385 nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
386 CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
387 CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
388 c_val=dispersion_env%kernel_file_name)
389 CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
390 CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
391 CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
392 CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
393 dispersion_env%b_value = params(1)
394 dispersion_env%c_value = params(2)
395 END IF
396 END SUBROUTINE qs_dispersion_env_set
397
398! **************************************************************************************************
399!> \brief ...
400!> \param qs_env ...
401!> \param dispersion_env ...
402!> \param ounit ...
403! **************************************************************************************************
404 SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
405 TYPE(qs_environment_type), POINTER :: qs_env
406 TYPE(qs_dispersion_type), POINTER :: dispersion_env
407 INTEGER, INTENT(in), OPTIONAL :: ounit
408
409 CHARACTER(LEN=2) :: symbol
410 INTEGER :: i, ikind, nkind, output_unit
411 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
412 TYPE(cp_logger_type), POINTER :: logger
413 TYPE(qs_atom_dispersion_type), POINTER :: disp
414 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
415 TYPE(section_vals_type), POINTER :: dft_section
416
417 IF (PRESENT(ounit)) THEN
418 output_unit = ounit
419 ELSE
420 NULLIFY (logger)
421 logger => cp_get_default_logger()
422
423 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
424 output_unit = cp_print_key_unit_nr(logger, dft_section, &
425 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
426 END IF
427
428 IF (output_unit > 0) THEN
429 ! vdW type specific output
430 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
431 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
432 ! Pair potentials
433 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
434 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
435 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
436 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
437 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
438 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
439 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
440 nkind = SIZE(atomic_kind_set)
441 DO ikind = 1, nkind
442 CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
443 CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
444 IF (disp%defined) THEN
445 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
446 "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
447 symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
448 ELSE
449 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
450 END IF
451 END DO
452 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
453 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
454 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
455 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
456 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
457 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
458 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
459 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
460 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
461 IF (dispersion_env%nd3_exclude_pair > 0) THEN
462 DO i = 1, dispersion_env%nd3_exclude_pair
463 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
464 dispersion_env%d3_exclude_pair(i, :)
465 END DO
466 END IF
467 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
468 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
469 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
470 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
471 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
472 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
473 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
474 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
475 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
476 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
477 IF (dispersion_env%nd3_exclude_pair > 0) THEN
478 DO i = 1, dispersion_env%nd3_exclude_pair
479 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
480 dispersion_env%d3_exclude_pair(i, :)
481 END DO
482 END IF
483 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
484#if defined(__DFTD4_V3)
485 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 3.7)')")
486#else
487 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4(Version 4.0)')")
488#endif
489 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
490 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
491 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
492 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
493 END IF
494 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
495 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
496 WRITE (output_unit, &
497 fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
498 WRITE (output_unit, &
499 fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
500 WRITE (output_unit, &
501 fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
502 WRITE (output_unit, &
503 fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
504 SELECT CASE (dispersion_env%nl_type)
505 CASE DEFAULT
506 ! unknown functional
507 cpabort("")
508 CASE (vdw_nl_drsll)
509 WRITE (output_unit, &
510 fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
511 CASE (vdw_nl_lmkll)
512 WRITE (output_unit, &
513 fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
514 CASE (vdw_nl_rvv10)
515 WRITE (output_unit, &
516 fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
517 END SELECT
518 IF (dispersion_env%verbose) THEN
519 WRITE (output_unit, &
520 fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
521 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
522 dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
523 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
524 WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
525 WRITE (output_unit, &
526 fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
527 dispersion_env%pw_cutoff
528 END IF
529 END IF
530 END IF
531 IF (.NOT. PRESENT(ounit)) THEN
532 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
533 "PRINT%DFT_CONTROL_PARAMETERS")
534 END IF
535
536 END SUBROUTINE qs_write_dispersion
537
538! **************************************************************************************************
539!> \brief ...
540!> \param scaling ...
541!> \param ref_functional ...
542! **************************************************************************************************
543 SUBROUTINE qs_scaling_dftd2(scaling, ref_functional)
544 REAL(kind=dp), INTENT(inout) :: scaling
545 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
546
547 CHARACTER(LEN=default_string_length) :: functional
548
549 functional = ref_functional
550 CALL uppercase(functional)
551 SELECT CASE (trim(functional))
552 CASE DEFAULT
553 ! unknown functional
554 cpabort("No DFT-D2 s6 value available for this functional:"//trim(functional))
555 CASE ("BLYP")
556 scaling = 1.20_dp
557 CASE ("B3LYP")
558 scaling = 1.05_dp
559 CASE ("TPSS")
560 scaling = 1.00_dp
561 CASE ("PBE")
562 scaling = 0.75_dp
563 CASE ("PBE0")
564 scaling = 0.6_dp
565 CASE ("B2PLYP")
566 scaling = 0.55_dp
567 CASE ("BP86")
568 scaling = 1.05_dp
569 CASE ("B97")
570 scaling = 1.25_dp
571 END SELECT
572
573 END SUBROUTINE qs_scaling_dftd2
574
575! **************************************************************************************************
576!> \brief ...
577!> \param s6 ...
578!> \param sr6 ...
579!> \param s8 ...
580!> \param ref_functional ...
581! **************************************************************************************************
582 SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, ref_functional)
583
584 REAL(kind=dp), INTENT(inout) :: s6, sr6, s8
585 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
586
587 CHARACTER(LEN=default_string_length) :: functional
588
589 functional = ref_functional
590 CALL uppercase(functional)
591 ! values for different functionals from:
592 ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping
593 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
594 ! alternatively see the parameter file for the s-dftd3 program:
595 ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
596 SELECT CASE (trim(functional))
597 CASE DEFAULT
598 cpabort("No DFT-D3 values available for this functional:"//trim(ref_functional))
599 CASE ("B1B95")
600 s6 = 1.000_dp
601 sr6 = 1.613_dp
602 s8 = 1.868_dp
603 CASE ("B2GPPLYP")
604 ! L. Goerigk and S. Grimme
605 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
606 s6 = 0.56_dp
607 sr6 = 1.586_dp
608 s8 = 0.760_dp
609 CASE ("B2PLYP")
610 ! L. Goerigk and S. Grimme
611 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
612 s6 = 0.64_dp
613 sr6 = 1.427_dp
614 s8 = 1.022_dp
615 CASE ("DSD-BLYP")
616 ! L. Goerigk and S. Grimme
617 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
618 s6 = 0.50_dp
619 sr6 = 1.569_dp
620 s8 = 0.705_dp
621 CASE ("B3LYP")
622 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
623 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
624 s6 = 1.000_dp
625 sr6 = 1.261_dp
626 s8 = 1.703_dp
627 CASE ("B97-D")
628 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
629 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
630 s6 = 1.000_dp
631 sr6 = 0.892_dp
632 s8 = 0.909_dp
633 CASE ("BHLYP")
634 s6 = 1.000_dp
635 sr6 = 1.370_dp
636 s8 = 1.442_dp
637 CASE ("BLYP")
638 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
639 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
640 s6 = 1.000_dp
641 sr6 = 1.094_dp
642 s8 = 1.682_dp
643 CASE ("BP86")
644 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
645 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
646 s6 = 1.000_dp
647 sr6 = 1.139_dp
648 s8 = 1.683_dp
649 CASE ("BPBE")
650 s6 = 1.000_dp
651 sr6 = 1.087_dp
652 s8 = 2.033_dp
653 CASE ("MPWLYP")
654 s6 = 1.000_dp
655 sr6 = 1.239_dp
656 s8 = 1.098_dp
657 CASE ("PBE")
658 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
659 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
660 s6 = 1.000_dp
661 sr6 = 1.217_dp
662 s8 = 0.722_dp
663 CASE ("PBEHPBE")
664 s6 = 1.000_dp
665 sr6 = 1.5703_dp
666 s8 = 1.4010_dp
667 CASE ("PBE0")
668 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
669 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
670 s6 = 1.000_dp
671 sr6 = 1.287_dp
672 s8 = 0.928_dp
673 CASE ("PW6B95")
674 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
675 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
676 s6 = 1.000_dp
677 sr6 = 1.532_dp
678 s8 = 0.862_dp
679 CASE ("PWB6K")
680 s6 = 1.000_dp
681 sr6 = 1.660_dp
682 s8 = 0.550_dp
683 CASE ("REVPBE")
684 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
685 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
686 s6 = 1.000_dp
687 sr6 = 0.923_dp
688 s8 = 1.010_dp
689 CASE ("RPBE")
690 s6 = 1.000_dp
691 sr6 = 0.872_dp
692 s8 = 0.514_dp
693 CASE ("TPSS")
694 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
695 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
696 s6 = 1.000_dp
697 sr6 = 1.166_dp
698 s8 = 1.105_dp
699 CASE ("TPSS0")
700 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
701 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
702 s6 = 1.000_dp
703 sr6 = 1.252_dp
704 s8 = 1.242_dp
705 CASE ("TPSSH")
706 s6 = 1.000_dp
707 sr6 = 1.223_dp
708 s8 = 1.219_dp
709 CASE ("B1LYP")
710 s6 = 1.000_dp
711 sr6 = 1.3725_dp
712 s8 = 1.9467_dp
713 CASE ("B1P86")
714 s6 = 1.000_dp
715 sr6 = 1.1815_dp
716 s8 = 1.1209_dp
717 CASE ("B3P86")
718 s6 = 1.000_dp
719 sr6 = 1.1897_dp
720 s8 = 1.1961_dp
721 CASE ("B3PW91")
722 s6 = 1.000_dp
723 sr6 = 1.176_dp
724 s8 = 1.775_dp
725 CASE ("BMK")
726 s6 = 1.000_dp
727 sr6 = 1.931_dp
728 s8 = 2.168_dp
729 CASE ("CAMB3LYP")
730 s6 = 1.000_dp
731 sr6 = 1.378_dp
732 s8 = 1.217_dp
733 CASE ("LCWPBE")
734 s6 = 1.000_dp
735 sr6 = 1.355_dp
736 s8 = 1.279_dp
737 CASE ("M052X")
738 s6 = 1.000_dp
739 sr6 = 1.417_dp
740 s8 = 0.000_dp
741 CASE ("M05")
742 s6 = 1.000_dp
743 sr6 = 1.373_dp
744 s8 = 0.595_dp
745 CASE ("M062X")
746 s6 = 1.000_dp
747 sr6 = 1.619_dp
748 s8 = 0.000_dp
749 CASE ("M06HF")
750 s6 = 1.000_dp
751 sr6 = 1.446_dp
752 s8 = 0.000_dp
753 CASE ("M06L")
754 s6 = 1.000_dp
755 sr6 = 1.581_dp
756 s8 = 0.000_dp
757 CASE ("M06N")
758 s6 = 1.000_dp
759 sr6 = 1.325_dp
760 s8 = 0.000_dp
761 CASE ("HCTH120")
762 s6 = 1.000_dp
763 sr6 = 1.221_dp
764 s8 = 1.206_dp
765 CASE ("HCTH407")
766 s6 = 1.000_dp
767 sr6 = 4.0426_dp
768 s8 = 2.7694_dp
769 CASE ("MPW2PLYP")
770 s6 = 1.000_dp
771 sr6 = 1.5527_dp
772 s8 = 0.7529_dp
773 CASE ("PKZB")
774 s6 = 1.000_dp
775 sr6 = 0.6327_dp
776 s8 = 0.000_dp
777 CASE ("PTPSS")
778 s6 = 0.750_dp
779 sr6 = 1.541_dp
780 s8 = 0.879_dp
781 CASE ("PWPB95")
782 s6 = 0.820_dp
783 sr6 = 1.557_dp
784 s8 = 0.705_dp
785 CASE ("OLYP")
786 s6 = 1.000_dp
787 sr6 = 0.806_dp
788 s8 = 1.764_dp
789 CASE ("OPBE")
790 s6 = 1.000_dp
791 sr6 = 0.837_dp
792 s8 = 2.055_dp
793 CASE ("OTPSS")
794 s6 = 1.000_dp
795 sr6 = 1.128_dp
796 s8 = 1.494_dp
797 CASE ("PBE1KCIS")
798 s6 = 1.000_dp
799 sr6 = 3.6355_dp
800 s8 = 1.7934_dp
801 CASE ("PBE38")
802 s6 = 1.000_dp
803 sr6 = 1.333_dp
804 s8 = 0.998_dp
805 CASE ("PBEH1PBE")
806 s6 = 1.000_dp
807 sr6 = 1.3719_dp
808 s8 = 1.0430_dp
809 CASE ("PBESOL")
810 s6 = 1.000_dp
811 sr6 = 1.345_dp
812 s8 = 0.612_dp
813 CASE ("REVSSB")
814 s6 = 1.000_dp
815 sr6 = 1.221_dp
816 s8 = 0.560_dp
817 CASE ("REVTPSS")
818 s6 = 1.000_dp
819 sr6 = 1.3491_dp
820 s8 = 1.3666_dp
821 CASE ("SSB")
822 s6 = 1.000_dp
823 sr6 = 1.215_dp
824 s8 = 0.663_dp
825 CASE ("B97-1")
826 s6 = 1.000_dp
827 sr6 = 3.7924_dp
828 s8 = 1.6418_dp
829 CASE ("B97-2")
830 s6 = 1.000_dp
831 sr6 = 1.7066_dp
832 s8 = 2.4661_dp
833 CASE ("B98")
834 s6 = 1.000_dp
835 sr6 = 2.6895_dp
836 s8 = 1.9078_dp
837 CASE ("BOP")
838 s6 = 1.000_dp
839 sr6 = 0.929_dp
840 s8 = 1.975_dp
841 CASE ("HISS")
842 s6 = 1.000_dp
843 sr6 = 1.3338_dp
844 s8 = 0.7615_dp
845 CASE ("HSE03")
846 s6 = 1.000_dp
847 sr6 = 1.3944_dp
848 s8 = 1.0156_dp
849 CASE ("HSE06")
850 s6 = 1.000_dp
851 sr6 = 1.129_dp
852 s8 = 0.109_dp
853 CASE ("M08HX")
854 s6 = 1.000_dp
855 sr6 = 1.6247_dp
856 s8 = 0.000_dp
857 CASE ("MN15L")
858 s6 = 1.000_dp
859 sr6 = 3.3388_dp
860 s8 = 0.000_dp
861 CASE ("MPWPW91")
862 s6 = 1.0000_dp
863 sr6 = 1.3725_dp
864 s8 = 1.9467_dp
865 CASE ("MPW1B95")
866 s6 = 1.000_dp
867 sr6 = 1.605_dp
868 s8 = 1.118_dp
869 CASE ("MPW1KCIS")
870 s6 = 1.000_dp
871 sr6 = 1.7231_dp
872 s8 = 2.2917_dp
873 CASE ("MPW1LYP")
874 s6 = 1.000_dp
875 sr6 = 2.0512_dp
876 s8 = 1.9529_dp
877 CASE ("MPW1PW91")
878 s6 = 1.000_dp
879 sr6 = 1.2892_dp
880 s8 = 1.4758_dp
881 CASE ("MPWB1K")
882 s6 = 1.000_dp
883 sr6 = 1.671_dp
884 s8 = 1.061_dp
885 CASE ("MPWKCIS1K")
886 s6 = 1.000_dp
887 sr6 = 1.4853_dp
888 s8 = 1.7553_dp
889 CASE ("O3LYP")
890 s6 = 1.000_dp
891 sr6 = 1.4060_dp
892 s8 = 1.8058_dp
893 CASE ("PW1PW")
894 s6 = 1.000_dp
895 sr6 = 1.4968_dp
896 s8 = 1.1786_dp
897 CASE ("PW91P86")
898 s6 = 1.0000_dp
899 sr6 = 2.1040_dp
900 s8 = 0.8747_dp
901 CASE ("REVPBE0")
902 s6 = 1.000_dp
903 sr6 = 0.949_dp
904 s8 = 0.792_dp
905 CASE ("REVPBE38")
906 s6 = 1.000_dp
907 sr6 = 1.021_dp
908 s8 = 0.862_dp
909 CASE ("REVTPSSH")
910 s6 = 1.000_dp
911 sr6 = 1.3224_dp
912 s8 = 1.2504_dp
913 CASE ("REVTPSS0")
914 s6 = 1.000_dp
915 sr6 = 1.2881_dp
916 s8 = 1.0649_dp
917 CASE ("TPSS1KCIS")
918 s6 = 1.000_dp
919 sr6 = 1.7729_dp
920 s8 = 2.0902_dp
921 CASE ("THCTHHYB")
922 s6 = 1.000_dp
923 sr6 = 1.5001_dp
924 s8 = 1.6302_dp
925 CASE ("RPW86PBE")
926 s6 = 1.000_dp
927 sr6 = 1.224_dp
928 s8 = 0.901_dp
929 CASE ("SCAN")
930 s6 = 1.000_dp
931 sr6 = 1.324_dp
932 s8 = 0.000_dp
933 CASE ("THCTH")
934 s6 = 1.000_dp
935 sr6 = 0.932_dp
936 s8 = 0.5662_dp
937 CASE ("XLYP")
938 s6 = 1.0000_dp
939 sr6 = 0.9384_dp
940 s8 = 0.7447_dp
941 CASE ("X3LYP")
942 s6 = 1.000_dp
943 sr6 = 1.0000_dp
944 s8 = 0.2990_dp
945 END SELECT
946
947 END SUBROUTINE qs_scaling_dftd3
948
949! **************************************************************************************************
950!> \brief ...
951!> \param s6 ...
952!> \param a1 ...
953!> \param s8 ...
954!> \param a2 ...
955!> \param ref_functional ...
956! **************************************************************************************************
957 SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
958 REAL(kind=dp), INTENT(inout) :: s6, a1, s8, a2
959 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
960
961 CHARACTER(LEN=default_string_length) :: functional
962
963 functional = ref_functional
964 CALL uppercase(functional)
965
966 ! values for different functionals from:
967 ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/bj_damping
968 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
969 ! alternatively see the parameter file for the s-dftd3 program:
970 ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
971 SELECT CASE (trim(functional))
972 CASE DEFAULT
973 cpabort("No DFT-D3(BJ) values available for this functional:"//trim(functional))
974 CASE ("B1B95")
975 s6 = 1.0000_dp
976 a1 = 0.2092_dp
977 s8 = 1.4507_dp
978 a2 = 5.5545_dp
979 CASE ("B2GPPLYP")
980 s6 = 0.5600_dp
981 a1 = 0.0000_dp
982 s8 = 0.2597_dp
983 a2 = 6.3332_dp
984 CASE ("B3PW91")
985 s6 = 1.0000_dp
986 a1 = 0.4312_dp
987 s8 = 2.8524_dp
988 a2 = 4.4693_dp
989 CASE ("BHLYP")
990 s6 = 1.0000_dp
991 a1 = 0.2793_dp
992 s8 = 1.0354_dp
993 a2 = 4.9615_dp
994 CASE ("BMK")
995 s6 = 1.0000_dp
996 a1 = 0.1940_dp
997 s8 = 2.0860_dp
998 a2 = 5.9197_dp
999 CASE ("BOP")
1000 s6 = 1.0000_dp
1001 a1 = 0.4870_dp
1002 s8 = 3.2950_dp
1003 a2 = 3.5043_dp
1004 CASE ("BPBE")
1005 s6 = 1.0000_dp
1006 a1 = 0.4567_dp
1007 s8 = 4.0728_dp
1008 a2 = 4.3908_dp
1009 CASE ("B97-3C")
1010 s6 = 1.0000_dp
1011 a1 = 0.3700_dp
1012 s8 = 1.5000_dp
1013 a2 = 4.1000_dp
1014 CASE ("CAMB3LYP")
1015 s6 = 1.0000_dp
1016 a1 = 0.3708_dp
1017 s8 = 2.0674_dp
1018 a2 = 5.4743_dp
1019 CASE ("DSDBLYP")
1020 s6 = 0.5000_dp
1021 a1 = 0.0000_dp
1022 s8 = 0.2130_dp
1023 a2 = 6.0519_dp
1024 CASE ("DSDPBEP86")
1025 s6 = 0.4180_dp
1026 a1 = 0.0000_dp
1027 s8 = 0.0000_dp
1028 a2 = 5.6500_dp
1029 CASE ("DSDPBEB95")
1030 s6 = 0.6100_dp
1031 a1 = 0.0000_dp
1032 s8 = 0.0000_dp
1033 a2 = 6.2000_dp
1034 CASE ("LCWPBE")
1035 s6 = 1.0000_dp
1036 a1 = 0.3919_dp
1037 s8 = 1.8541_dp
1038 a2 = 5.0897_dp
1039 CASE ("LCWHPBE")
1040 s6 = 1.0000_dp
1041 a1 = 0.2746_dp
1042 s8 = 1.1908_dp
1043 a2 = 5.3157_dp
1044 CASE ("MPW1B95")
1045 s6 = 1.0000_dp
1046 a1 = 0.1955_dp
1047 s8 = 1.0508_dp
1048 a2 = 6.4177_dp
1049 CASE ("MPW2PLYP")
1050 s6 = 0.6600_dp
1051 a1 = 0.4105_dp
1052 s8 = 0.6223_dp
1053 a2 = 5.0136_dp
1054 CASE ("MPWB1K")
1055 s6 = 1.0000_dp
1056 a1 = 0.1474_dp
1057 s8 = 0.9499_dp
1058 a2 = 6.6223_dp
1059 CASE ("MPWLYP")
1060 s6 = 1.0000_dp
1061 a1 = 0.4831_dp
1062 s8 = 2.0077_dp
1063 a2 = 4.5323_dp
1064 CASE ("OLYP")
1065 s6 = 1.0000_dp
1066 a1 = 0.5299_dp
1067 s8 = 2.6205_dp
1068 a2 = 2.8065_dp
1069 CASE ("OPBE")
1070 s6 = 1.0000_dp
1071 a1 = 0.5512_dp
1072 s8 = 3.3816_dp
1073 a2 = 2.9444_dp
1074 CASE ("OTPSS")
1075 s6 = 1.0000_dp
1076 a1 = 0.4634_dp
1077 s8 = 2.7495_dp
1078 a2 = 4.3153_dp
1079 CASE ("PBE38")
1080 s6 = 1.0000_dp
1081 a1 = 0.3995_dp
1082 s8 = 1.4623_dp
1083 a2 = 5.1405_dp
1084 CASE ("PBESOL")
1085 s6 = 1.0000_dp
1086 a1 = 0.4466_dp
1087 s8 = 2.9491_dp
1088 a2 = 6.1742_dp
1089 CASE ("PTPSS")
1090 s6 = 0.7500_dp
1091 a1 = 0.0000_dp
1092 s8 = 0.2804_dp
1093 a2 = 6.5745_dp
1094 CASE ("PWB6K")
1095 s6 = 1.0000_dp
1096 a1 = 0.1805_dp
1097 s8 = 0.9383_dp
1098 a2 = 7.7627_dp
1099 CASE ("REVSSB")
1100 s6 = 1.0000_dp
1101 a1 = 0.4720_dp
1102 s8 = 0.4389_dp
1103 a2 = 4.0986_dp
1104 CASE ("SSB")
1105 s6 = 1.0000_dp
1106 a1 = -0.0952_dp
1107 s8 = -0.1744_dp
1108 a2 = 5.2170_dp
1109 CASE ("TPSSH")
1110 s6 = 1.0000_dp
1111 a1 = 0.4529_dp
1112 s8 = 2.2382_dp
1113 a2 = 4.6550_dp
1114 CASE ("HCTH120")
1115 s6 = 1.0000_dp
1116 a1 = 0.3563_dp
1117 s8 = 1.0821_dp
1118 a2 = 4.3359_dp
1119 CASE ("B2PLYP")
1120 s6 = 0.6400_dp
1121 a1 = 0.3065_dp
1122 s8 = 0.9147_dp
1123 a2 = 5.0570_dp
1124 CASE ("B1LYP")
1125 s6 = 1.0000_dp
1126 a1 = 0.1986_dp
1127 s8 = 2.1167_dp
1128 a2 = 5.3875_dp
1129 CASE ("B1P86")
1130 s6 = 1.0000_dp
1131 a1 = 0.4724_dp
1132 s8 = 3.5681_dp
1133 a2 = 4.9858_dp
1134 CASE ("B3LYP", "SKALA", "SKALA-1.1", "SKALA1.1")
1135 s6 = 1.0000_dp
1136 a1 = 0.3981_dp
1137 s8 = 1.9889_dp
1138 a2 = 4.4211_dp
1139 CASE ("B3P86")
1140 s6 = 1.0000_dp
1141 a1 = 0.4601_dp
1142 s8 = 3.3211_dp
1143 a2 = 4.9294_dp
1144 CASE ("B97-1")
1145 s6 = 1.0000_dp
1146 a1 = 0.0000_dp
1147 s8 = 0.4814_dp
1148 a2 = 6.2279_dp
1149 CASE ("B97-2")
1150 s6 = 1.0000_dp
1151 a1 = 0.0000_dp
1152 s8 = 0.9448_dp
1153 a2 = 5.4603_dp
1154 CASE ("B97-D")
1155 s6 = 1.0000_dp
1156 a1 = 0.5545_dp
1157 s8 = 2.2609_dp
1158 a2 = 3.2297_dp
1159 CASE ("B98")
1160 s6 = 1.0000_dp
1161 a1 = 0.0000_dp
1162 s8 = 0.7086_dp
1163 a2 = 6.0672_dp
1164 CASE ("BLYP")
1165 s6 = 1.0000_dp
1166 a1 = 0.4298_dp
1167 s8 = 2.6996_dp
1168 a2 = 4.2359_dp
1169 CASE ("BP86")
1170 s6 = 1.0000_dp
1171 a1 = 0.3946_dp
1172 s8 = 3.2822_dp
1173 a2 = 4.8516_dp
1174 CASE ("DSD-BLYP")
1175 s6 = 0.5000_dp
1176 a1 = 0.0000_dp
1177 s8 = 0.2130_dp
1178 a2 = 6.0519_dp
1179 CASE ("HCTH407")
1180 s6 = 1.0000_dp
1181 a1 = 0.0000_dp
1182 s8 = 0.6490_dp
1183 a2 = 4.8162_dp
1184 CASE ("HISS")
1185 s6 = 1.0000_dp
1186 a1 = 0.0000_dp
1187 s8 = 1.6112_dp
1188 a2 = 7.3539_dp
1189 CASE ("HSE03")
1190 s6 = 1.0000_dp
1191 a1 = 0.0000_dp
1192 s8 = 1.1243_dp
1193 a2 = 6.8889_dp
1194 CASE ("HSE06")
1195 s6 = 1.0000_dp
1196 a1 = 0.3830_dp
1197 s8 = 2.3100_dp
1198 a2 = 5.6850_dp
1199 CASE ("M11")
1200 s6 = 1.0000_dp
1201 a1 = 0.0000_dp
1202 s8 = 2.8112_dp
1203 a2 = 10.1389_dp
1204 CASE ("MN12SX")
1205 s6 = 1.0000_dp
1206 a1 = 0.0983_dp
1207 s8 = 1.1674_dp
1208 a2 = 8.0259_dp
1209 CASE ("MN15")
1210 s6 = 1.0000_dp
1211 a1 = 2.0971_dp
1212 s8 = 0.7862_dp
1213 a2 = 7.5923_dp
1214 CASE ("MPWPW91")
1215 s6 = 1.0000_dp
1216 a1 = 0.3168_dp
1217 s8 = 1.7974_dp
1218 a2 = 4.7732_dp
1219 CASE ("MPW1PW91")
1220 s6 = 1.0000_dp
1221 a1 = 0.3342_dp
1222 s8 = 1.8744_dp
1223 a2 = 4.9819_dp
1224 CASE ("MPW1KCIS")
1225 s6 = 1.0000_dp
1226 a1 = 0.0576_dp
1227 s8 = 1.0893_dp
1228 a2 = 5.5314_dp
1229 CASE ("MPWKCIS1K")
1230 s6 = 1.0000_dp
1231 a1 = 0.0855_dp
1232 s8 = 1.2875_dp
1233 a2 = 5.8961_dp
1234 CASE ("N12SX")
1235 s6 = 1.0000_dp
1236 a1 = 0.3283_dp
1237 s8 = 2.4900_dp
1238 a2 = 5.7898_dp
1239 CASE ("O3LYP")
1240 s6 = 1.0000_dp
1241 a1 = 0.0963_dp
1242 s8 = 1.8171_dp
1243 a2 = 5.9940_dp
1244 CASE ("PBE0")
1245 s6 = 1.0000_dp
1246 a1 = 0.4145_dp
1247 s8 = 1.2177_dp
1248 a2 = 4.8593_dp
1249 CASE ("PBE")
1250 s6 = 1.0000_dp
1251 a1 = 0.4289_dp
1252 s8 = 0.7875_dp
1253 a2 = 4.4407_dp
1254 CASE ("PBEHPBE")
1255 s6 = 1.0000_dp
1256 a1 = 0.0000_dp
1257 s8 = 1.1152_dp
1258 a2 = 6.7184_dp
1259 CASE ("PBEH1PBE")
1260 s6 = 1.0000_dp
1261 a1 = 0.0000_dp
1262 s8 = 1.4877_dp
1263 a2 = 7.0385_dp
1264 CASE ("PBE1KCIS")
1265 s6 = 1.0000_dp
1266 a1 = 0.0000_dp
1267 s8 = 0.7688_dp
1268 a2 = 6.2794_dp
1269 CASE ("PW1PW")
1270 s6 = 1.0000_dp
1271 a1 = 0.3807_dp
1272 s8 = 2.3363_dp
1273 a2 = 5.8844_dp
1274 CASE ("PW6B95")
1275 s6 = 1.0000_dp
1276 a1 = 0.2076_dp
1277 s8 = 0.7257_dp
1278 a2 = 6.3750_dp
1279 CASE ("PWPB95")
1280 s6 = 0.8200_dp
1281 a1 = 0.0000_dp
1282 s8 = 0.2904_dp
1283 a2 = 7.3141_dp
1284 CASE ("R2SCAN")
1285 ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1286 s6 = 1.00000000_dp
1287 a1 = 0.49484001_dp
1288 s8 = 0.78981345_dp
1289 a2 = 5.73083694_dp
1290 CASE ("R2SCAN0")
1291 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1292 s6 = 1.0000_dp
1293 a1 = 0.4534_dp
1294 s8 = 1.1846_dp
1295 a2 = 5.8972_dp
1296 CASE ("R2SCAN50")
1297 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1298 s6 = 1.0000_dp
1299 a1 = 0.4311_dp
1300 s8 = 1.3294_dp
1301 a2 = 5.9240_dp
1302 CASE ("R2SCANH")
1303 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1304 s6 = 1.0000_dp
1305 a1 = 0.4709_dp
1306 s8 = 1.1236_dp
1307 a2 = 5.9157_dp
1308 CASE ("REVPBE0")
1309 s6 = 1.0000_dp
1310 a1 = 0.4679_dp
1311 s8 = 1.7588_dp
1312 a2 = 3.7619_dp
1313 CASE ("REVPBE38")
1314 s6 = 1.0000_dp
1315 a1 = 0.4309_dp
1316 s8 = 1.4760_dp
1317 a2 = 3.9446_dp
1318 CASE ("REVPBE")
1319 s6 = 1.0000_dp
1320 a1 = 0.5238_dp
1321 s8 = 2.3550_dp
1322 a2 = 3.5016_dp
1323 CASE ("REVTPSS")
1324 s6 = 1.0000_dp
1325 a1 = 0.4426_dp
1326 s8 = 1.4023_dp
1327 a2 = 4.4723_dp
1328 CASE ("REVTPSS0")
1329 s6 = 1.0000_dp
1330 a1 = 0.2218_dp
1331 s8 = 1.6151_dp
1332 a2 = 5.7985_dp
1333 CASE ("REVTPSSH")
1334 s6 = 1.0000_dp
1335 a1 = 0.2660_dp
1336 s8 = 1.4076_dp
1337 a2 = 5.3761_dp
1338 CASE ("RPBE")
1339 s6 = 1.0000_dp
1340 a1 = 0.1820_dp
1341 s8 = 0.8318_dp
1342 a2 = 4.0094_dp
1343 CASE ("RPW86PBE")
1344 s6 = 1.0000_dp
1345 a1 = 0.4613_dp
1346 s8 = 1.3845_dp
1347 a2 = 4.5062_dp
1348 CASE ("RSCAN")
1349 ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1350 s6 = 1.00000000_dp
1351 a1 = 0.47023427_dp
1352 s8 = 1.08859014_dp
1353 a2 = 5.73408312_dp
1354 CASE ("SCAN")
1355 s6 = 1.0000_dp
1356 a1 = 0.538_dp
1357 s8 = 0.0000_dp
1358 a2 = 5.420_dp
1359 CASE ("SOGGA11X")
1360 s6 = 1.0000_dp
1361 a1 = 0.1330_dp
1362 s8 = 1.1426_dp
1363 a2 = 5.7381_dp
1364 CASE ("TPSS0")
1365 s6 = 1.0000_dp
1366 a1 = 0.3768_dp
1367 s8 = 1.2576_dp
1368 a2 = 4.5865_dp
1369 CASE ("TPSS1KCIS")
1370 s6 = 1.0000_dp
1371 a1 = 0.0000_dp
1372 s8 = 1.0542_dp
1373 a2 = 6.0201_dp
1374 CASE ("TPSS")
1375 s6 = 1.0000_dp
1376 a1 = 0.4535_dp
1377 s8 = 1.9435_dp
1378 a2 = 4.4752_dp
1379 CASE ("THCTH")
1380 s6 = 1.0000_dp
1381 a1 = 0.0000_dp
1382 s8 = 1.2626_dp
1383 a2 = 5.6162_dp
1384 CASE ("THCTHHYB")
1385 s6 = 1.0000_dp
1386 a1 = 0.0000_dp
1387 s8 = 0.9585_dp
1388 a2 = 6.2303_dp
1389 CASE ("XLYP")
1390 s6 = 1.0000_dp
1391 a1 = 0.0809_dp
1392 s8 = 1.5669_dp
1393 a2 = 5.3166_dp
1394 CASE ("X3LYP")
1395 s6 = 1.0000_dp
1396 a1 = 0.2022_dp
1397 s8 = 1.5744_dp
1398 a2 = 5.4184_dp
1399 END SELECT
1400
1401 END SUBROUTINE qs_scaling_dftd3bj
1402
1403! **************************************************************************************************
1404!> \brief ...
1405!> \param cell ...
1406!> \param ncell ...
1407!> \return ...
1408! **************************************************************************************************
1409 FUNCTION cellhash(cell, ncell) RESULT(hash)
1410 INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1411 INTEGER :: hash
1412
1413 INTEGER :: ix, iy, iz, nx, ny, nz
1414
1415 cpassert(all(abs(cell) <= ncell))
1416
1417 ix = cell(1)
1418 IF (ix /= 0) THEN
1419 ix = 2*abs(ix) - (1 + sign(1, ix))/2
1420 END IF
1421 iy = cell(2)
1422 IF (iy /= 0) THEN
1423 iy = 2*abs(iy) - (1 + sign(1, iy))/2
1424 END IF
1425 iz = cell(3)
1426 IF (iz /= 0) THEN
1427 iz = 2*abs(iz) - (1 + sign(1, iz))/2
1428 END IF
1429
1430 nx = 2*ncell(1) + 1
1431 ny = 2*ncell(2) + 1
1432 nz = 2*ncell(3) + 1
1433
1434 hash = ix*ny*nz + iy*nz + iz + 1
1435
1436 END FUNCTION cellhash
1437! **************************************************************************************************
1438
1439END MODULE qs_dispersion_utils
hash
static unsigned int hash(const dbm_task_t task)
Private hash function based on Szudzik's elegant pairing. Using unsigned int to return a positive num...
Definition dbm_multiply_cpu.c:50
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:1067
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:572
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:572
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:623
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:572
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:619
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:572
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:616
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:572
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:619
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:572
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:623
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:623
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:619
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:616
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:572
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:572
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:619
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:175
qs_dispersion_utils::xc_functional_to_d_name
subroutine, public xc_functional_to_d_name(xc_functional_name, d_functional_name)
...
Definition qs_dispersion_utils.F:60
qs_dispersion_utils::cellhash
integer function, public cellhash(cell, ncell)
...
Definition qs_dispersion_utils.F:1410
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:405
qs_dispersion_utils::qs_scaling_dftd3bj
subroutine, public qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
...
Definition qs_dispersion_utils.F:958
qs_dispersion_utils::xc_functional_detect_expanded
subroutine, public xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
...
Definition qs_dispersion_utils.F:106
qs_dispersion_utils::qs_scaling_dftd3
subroutine, public qs_scaling_dftd3(s6, sr6, s8, ref_functional)
...
Definition qs_dispersion_utils.F:583
qs_dispersion_utils::xc_functional_to_d4_name_int
subroutine, public xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
...
Definition qs_dispersion_utils.F:78
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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
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, cneo_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, monovalent, 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:468
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::lowercase
elemental subroutine, public lowercase(string)
Convert all upper case characters in a string to lower case.
Definition string_utilities.F:3341
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:115
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177