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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_table, dispersion_env%d2y_dx2)
198 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
199 NULLIFY (dispersion_env%dftd_section)
200 NULLIFY (vdw_section, xc_fun_section)
201 vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
202 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
203 CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=xc_functional_id)
204 IF (xc_functional_id == xc_funct_no_shortcut .OR. xc_functional_id == xc_none) THEN
205 CALL xc_functional_detect_expanded(xc_fun_section, xc_functional_name)
206 ELSE
207 CALL xc_functional_to_d4_name_int(xc_functional_id, xc_functional_name)
208 END IF
209 CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
210 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
211 NULLIFY (pp_section)
212 pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
213 CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
214 CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
215 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
216 ! functional parameters for Grimme D2 type
217 CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
218 CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
219 IF (.NOT. explicit) THEN
220 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
221 IF (.NOT. exfun) THEN
222 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
223 IF (dispersion_env%ref_functional == "none") THEN
224 CALL cp_abort(__location__, &
225 "D2 vdW: XC_FUNCTIONAL not supported. "// &
226 "Set REFERENCE_FUNCTIONAL explicitly. "// &
227 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ "// &
228 "for a full list of supported functionals")
229 END IF
230 ELSE
231 CALL section_vals_val_get(vdw_section, &
232 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
233 c_val=dispersion_env%ref_functional)
234 END IF
235 CALL qs_scaling_dftd2(dispersion_env%scaling, dispersion_env%ref_functional)
236 ELSE
237 CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
238 END IF
239 ELSE
240 dispersion_env%exp_pre = 0._dp
241 dispersion_env%scaling = 0._dp
242 END IF
243 IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
244 dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
245 ! functional parameters for Grimme DFT-D3 type
246 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
247 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
248 CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
249 CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
250 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
251 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
252 dispersion_env%srb_params(1:4) = params(1:4)
253 ! KG corrections
254 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
255 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
256 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
257 CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
258 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
259 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
260 END IF
261 IF (.NOT. explicit) THEN
262 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
263 IF (.NOT. exfun) THEN
264 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
265 IF (dispersion_env%ref_functional == "none") THEN
266 CALL cp_abort(__location__, &
267 "D3 vdW: XC_FUNCTIONAL not supported. "// &
268 "Set REFERENCE_FUNCTIONAL explicitly. "// &
269 "Go to https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/ for a full "// &
270 "list of supported functionals")
271 END IF
272 ELSE
273 CALL section_vals_val_get(vdw_section, &
274 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
275 c_val=dispersion_env%ref_functional)
276 END IF
277 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
278 l_val=dispersion_env%d3_reference_code)
279 IF (.NOT. dispersion_env%d3_reference_code) THEN
280 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
281 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
282 dispersion_env%ref_functional)
283 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
284 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
285 dispersion_env%a2, dispersion_env%ref_functional)
286 END IF
287 END IF
288 ELSE
289 dispersion_env%d3_scaling_explicit = .true.
290 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
291 IF (.NOT. exfun) THEN
292 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
293 IF (dispersion_env%ref_functional == "none") THEN
294 dispersion_env%ref_functional = ""
295 END IF
296 ELSE
297 CALL section_vals_val_get(vdw_section, &
298 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
299 c_val=dispersion_env%ref_functional)
300 END IF
301 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
302 l_val=dispersion_env%d3_reference_code)
303 IF (.NOT. dispersion_env%d3_reference_code) THEN
304 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
305 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
306 dispersion_env%ref_functional)
307 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
308 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
309 dispersion_env%a2, dispersion_env%ref_functional)
310 END IF
311 END IF
312 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
313 CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
314 dispersion_env%s6 = scal(1)
315 dispersion_env%sr6 = scal(2)
316 dispersion_env%s8 = scal(3)
317 dispersion_env%a1 = 0.0_dp
318 dispersion_env%a2 = 0.0_dp
319 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
320 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
321 dispersion_env%s6 = scal(1)
322 dispersion_env%a1 = scal(2)
323 dispersion_env%s8 = scal(3)
324 dispersion_env%a2 = scal(4)
325 dispersion_env%sr6 = 0.0_dp
326 END IF
327 END IF
328 ELSE
329 dispersion_env%s6 = 0._dp
330 dispersion_env%sr6 = 0._dp
331 dispersion_env%s8 = 0._dp
332 dispersion_env%s9 = 0._dp
333 dispersion_env%a1 = 0._dp
334 dispersion_env%a2 = 0._dp
335 dispersion_env%eps_cn = 0._dp
336 END IF
337 IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
338 CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit)
339 IF (.NOT. explicit) THEN
340 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
341 IF (.NOT. exfun) THEN
342 CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
343 ELSE
344 CALL section_vals_val_get(vdw_section, &
345 "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
346 c_val=dispersion_env%ref_functional)
347 END IF
348 IF (trim(adjustl(dispersion_env%ref_functional)) == "none") THEN
349 cpabort("D4: XC_FUNCTIONAL not supported. Set REFERENCE_FUNCTIONAL explicitly.")
350 END IF
351 ELSE
352 CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal)
353 dispersion_env%s6 = scal(1)
354 dispersion_env%a1 = scal(2)
355 dispersion_env%s8 = scal(3)
356 dispersion_env%a2 = scal(4)
357 dispersion_env%sr6 = 0.0_dp
358 dispersion_env%ref_functional = "none"
359 END IF
360 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
361 CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
362 l_val=dispersion_env%d4_reference_code)
363 CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
364 CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
365 l_val=dispersion_env%d3_reference_code)
366 CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
367 CALL section_vals_val_get(pp_section, "D4_CUTOFF_WIDTH", &
368 r_val=dispersion_env%d4_cutoff_width)
369 CALL section_vals_val_get(pp_section, "D4_3B_CUTOFF_WIDTH", &
370 r_val=dispersion_env%d4_3b_cutoff_width)
371 CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
372 CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
373 !C9 term default=T for D4
374 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", explicit=exfun)
375 IF (exfun) THEN
376 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
377 ELSE
378 dispersion_env%doabc = .true.
379 END IF
380 END IF
381 CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
382 CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
383 c_val=dispersion_env%parameter_file_name)
384 ! set DFTD section for output handling
385 dispersion_env%dftd_section => pp_section
386 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
387 NULLIFY (nl_section)
388 nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
389 CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
390 CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
391 c_val=dispersion_env%kernel_file_name)
392 CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
393 CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
394 CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
395 CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
396 dispersion_env%b_value = params(1)
397 dispersion_env%c_value = params(2)
398 END IF
399 END SUBROUTINE qs_dispersion_env_set
400
401! **************************************************************************************************
402!> \brief ...
403!> \param qs_env ...
404!> \param dispersion_env ...
405!> \param ounit ...
406! **************************************************************************************************
407 SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
408 TYPE(qs_environment_type), POINTER :: qs_env
409 TYPE(qs_dispersion_type), POINTER :: dispersion_env
410 INTEGER, INTENT(in), OPTIONAL :: ounit
411
412 CHARACTER(LEN=2) :: symbol
413 INTEGER :: i, ikind, nkind, output_unit
414 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
415 TYPE(cp_logger_type), POINTER :: logger
416 TYPE(qs_atom_dispersion_type), POINTER :: disp
417 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
418 TYPE(section_vals_type), POINTER :: dft_section
419
420 IF (PRESENT(ounit)) THEN
421 output_unit = ounit
422 ELSE
423 NULLIFY (logger)
424 logger => cp_get_default_logger()
425
426 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
427 output_unit = cp_print_key_unit_nr(logger, dft_section, &
428 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
429 END IF
430
431 IF (output_unit > 0) THEN
432 ! vdW type specific output
433 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
434 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
435 ! Pair potentials
436 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
437 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
438 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
439 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
440 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
441 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
442 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
443 nkind = SIZE(atomic_kind_set)
444 DO ikind = 1, nkind
445 CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
446 CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
447 IF (disp%defined) THEN
448 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
449 "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
450 symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
451 ELSE
452 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
453 END IF
454 END DO
455 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
456 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
457 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
458 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
459 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
460 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
461 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
462 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
463 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
464 IF (dispersion_env%nd3_exclude_pair > 0) THEN
465 DO i = 1, dispersion_env%nd3_exclude_pair
466 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
467 dispersion_env%d3_exclude_pair(i, :)
468 END DO
469 END IF
470 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
471 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
472 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
473 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
474 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
475 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
476 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
477 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
478 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
479 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
480 IF (dispersion_env%nd3_exclude_pair > 0) THEN
481 DO i = 1, dispersion_env%nd3_exclude_pair
482 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
483 dispersion_env%d3_exclude_pair(i, :)
484 END DO
485 END IF
486 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
487 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D4 (Version 4.2)')")
488 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'see https://github.com/dftd4/dftd4')")
489 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, PCCP 22: 8499 (2020)')")
490 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 150: 154122 (2019)')")
491 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'E. Caldeweyher et al, JCP 147: 034112 (2017)')")
492 END IF
493 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
494 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
495 WRITE (output_unit, &
496 fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
497 WRITE (output_unit, &
498 fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
499 WRITE (output_unit, &
500 fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
501 WRITE (output_unit, &
502 fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
503 SELECT CASE (dispersion_env%nl_type)
504 CASE DEFAULT
505 ! unknown functional
506 cpabort("Unknown vdW nonlocal functional")
507 CASE (vdw_nl_drsll)
508 WRITE (output_unit, &
509 fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
510 CASE (vdw_nl_lmkll)
511 WRITE (output_unit, &
512 fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
513 CASE (vdw_nl_rvv10)
514 WRITE (output_unit, &
515 fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
516 END SELECT
517 IF (dispersion_env%verbose) THEN
518 WRITE (output_unit, &
519 fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
520 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
521 dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
522 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
523 WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
524 WRITE (output_unit, &
525 fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
526 dispersion_env%pw_cutoff
527 END IF
528 END IF
529 END IF
530 IF (.NOT. PRESENT(ounit)) THEN
531 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
532 "PRINT%DFT_CONTROL_PARAMETERS")
533 END IF
534
535 END SUBROUTINE qs_write_dispersion
536
537! **************************************************************************************************
538!> \brief ...
539!> \param scaling ...
540!> \param ref_functional ...
541! **************************************************************************************************
542 SUBROUTINE qs_scaling_dftd2(scaling, ref_functional)
543 REAL(kind=dp), INTENT(inout) :: scaling
544 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
545
546 CHARACTER(LEN=default_string_length) :: functional
547
548 functional = ref_functional
549 CALL uppercase(functional)
550 SELECT CASE (trim(functional))
551 CASE DEFAULT
552 ! unknown functional
553 cpabort("No DFT-D2 s6 value available for this functional:"//trim(functional))
554 CASE ("BLYP")
555 scaling = 1.20_dp
556 CASE ("B3LYP")
557 scaling = 1.05_dp
558 CASE ("TPSS")
559 scaling = 1.00_dp
560 CASE ("PBE")
561 scaling = 0.75_dp
562 CASE ("PBE0")
563 scaling = 0.6_dp
564 CASE ("B2PLYP")
565 scaling = 0.55_dp
566 CASE ("BP86")
567 scaling = 1.05_dp
568 CASE ("B97")
569 scaling = 1.25_dp
570 END SELECT
571
572 END SUBROUTINE qs_scaling_dftd2
573
574! **************************************************************************************************
575!> \brief ...
576!> \param s6 ...
577!> \param sr6 ...
578!> \param s8 ...
579!> \param ref_functional ...
580! **************************************************************************************************
581 SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, ref_functional)
582
583 REAL(kind=dp), INTENT(inout) :: s6, sr6, s8
584 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
585
586 CHARACTER(LEN=default_string_length) :: functional
587
588 functional = ref_functional
589 CALL uppercase(functional)
590 ! values for different functionals from:
591 ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping
592 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
593 ! alternatively see the parameter file for the s-dftd3 program:
594 ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
595 SELECT CASE (trim(functional))
596 CASE DEFAULT
597 cpabort("No DFT-D3 values available for this functional:"//trim(ref_functional))
598 CASE ("B1B95")
599 s6 = 1.000_dp
600 sr6 = 1.613_dp
601 s8 = 1.868_dp
602 CASE ("B2GPPLYP")
603 ! L. Goerigk and S. Grimme
604 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
605 s6 = 0.56_dp
606 sr6 = 1.586_dp
607 s8 = 0.760_dp
608 CASE ("B2PLYP")
609 ! L. Goerigk and S. Grimme
610 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
611 s6 = 0.64_dp
612 sr6 = 1.427_dp
613 s8 = 1.022_dp
614 CASE ("DSD-BLYP")
615 ! L. Goerigk and S. Grimme
616 ! J. Chem. Theory Comput. 2011, 7, 291-309; doi:10.1021/ct100466k
617 s6 = 0.50_dp
618 sr6 = 1.569_dp
619 s8 = 0.705_dp
620 CASE ("B3LYP")
621 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
622 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
623 s6 = 1.000_dp
624 sr6 = 1.261_dp
625 s8 = 1.703_dp
626 CASE ("B97-D")
627 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
628 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
629 s6 = 1.000_dp
630 sr6 = 0.892_dp
631 s8 = 0.909_dp
632 CASE ("BHLYP")
633 s6 = 1.000_dp
634 sr6 = 1.370_dp
635 s8 = 1.442_dp
636 CASE ("BLYP")
637 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
638 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
639 s6 = 1.000_dp
640 sr6 = 1.094_dp
641 s8 = 1.682_dp
642 CASE ("BP86")
643 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
644 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
645 s6 = 1.000_dp
646 sr6 = 1.139_dp
647 s8 = 1.683_dp
648 CASE ("BPBE")
649 s6 = 1.000_dp
650 sr6 = 1.087_dp
651 s8 = 2.033_dp
652 CASE ("MPWLYP")
653 s6 = 1.000_dp
654 sr6 = 1.239_dp
655 s8 = 1.098_dp
656 CASE ("PBE")
657 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
658 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
659 s6 = 1.000_dp
660 sr6 = 1.217_dp
661 s8 = 0.722_dp
662 CASE ("PBEHPBE")
663 s6 = 1.000_dp
664 sr6 = 1.5703_dp
665 s8 = 1.4010_dp
666 CASE ("PBE0")
667 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
668 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
669 s6 = 1.000_dp
670 sr6 = 1.287_dp
671 s8 = 0.928_dp
672 CASE ("PW6B95")
673 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
674 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
675 s6 = 1.000_dp
676 sr6 = 1.532_dp
677 s8 = 0.862_dp
678 CASE ("PWB6K")
679 s6 = 1.000_dp
680 sr6 = 1.660_dp
681 s8 = 0.550_dp
682 CASE ("REVPBE")
683 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
684 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
685 s6 = 1.000_dp
686 sr6 = 0.923_dp
687 s8 = 1.010_dp
688 CASE ("RPBE")
689 s6 = 1.000_dp
690 sr6 = 0.872_dp
691 s8 = 0.514_dp
692 CASE ("TPSS")
693 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
694 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
695 s6 = 1.000_dp
696 sr6 = 1.166_dp
697 s8 = 1.105_dp
698 CASE ("TPSS0")
699 ! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
700 ! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
701 s6 = 1.000_dp
702 sr6 = 1.252_dp
703 s8 = 1.242_dp
704 CASE ("TPSSH")
705 s6 = 1.000_dp
706 sr6 = 1.223_dp
707 s8 = 1.219_dp
708 CASE ("B1LYP")
709 s6 = 1.000_dp
710 sr6 = 1.3725_dp
711 s8 = 1.9467_dp
712 CASE ("B1P86")
713 s6 = 1.000_dp
714 sr6 = 1.1815_dp
715 s8 = 1.1209_dp
716 CASE ("B3P86")
717 s6 = 1.000_dp
718 sr6 = 1.1897_dp
719 s8 = 1.1961_dp
720 CASE ("B3PW91")
721 s6 = 1.000_dp
722 sr6 = 1.176_dp
723 s8 = 1.775_dp
724 CASE ("BMK")
725 s6 = 1.000_dp
726 sr6 = 1.931_dp
727 s8 = 2.168_dp
728 CASE ("CAMB3LYP")
729 s6 = 1.000_dp
730 sr6 = 1.378_dp
731 s8 = 1.217_dp
732 CASE ("LCWPBE")
733 s6 = 1.000_dp
734 sr6 = 1.355_dp
735 s8 = 1.279_dp
736 CASE ("M052X")
737 s6 = 1.000_dp
738 sr6 = 1.417_dp
739 s8 = 0.000_dp
740 CASE ("M05")
741 s6 = 1.000_dp
742 sr6 = 1.373_dp
743 s8 = 0.595_dp
744 CASE ("M062X")
745 s6 = 1.000_dp
746 sr6 = 1.619_dp
747 s8 = 0.000_dp
748 CASE ("M06HF")
749 s6 = 1.000_dp
750 sr6 = 1.446_dp
751 s8 = 0.000_dp
752 CASE ("M06L")
753 s6 = 1.000_dp
754 sr6 = 1.581_dp
755 s8 = 0.000_dp
756 CASE ("M06N")
757 s6 = 1.000_dp
758 sr6 = 1.325_dp
759 s8 = 0.000_dp
760 CASE ("HCTH120")
761 s6 = 1.000_dp
762 sr6 = 1.221_dp
763 s8 = 1.206_dp
764 CASE ("HCTH407")
765 s6 = 1.000_dp
766 sr6 = 4.0426_dp
767 s8 = 2.7694_dp
768 CASE ("MPW2PLYP")
769 s6 = 1.000_dp
770 sr6 = 1.5527_dp
771 s8 = 0.7529_dp
772 CASE ("PKZB")
773 s6 = 1.000_dp
774 sr6 = 0.6327_dp
775 s8 = 0.000_dp
776 CASE ("PTPSS")
777 s6 = 0.750_dp
778 sr6 = 1.541_dp
779 s8 = 0.879_dp
780 CASE ("PWPB95")
781 s6 = 0.820_dp
782 sr6 = 1.557_dp
783 s8 = 0.705_dp
784 CASE ("OLYP")
785 s6 = 1.000_dp
786 sr6 = 0.806_dp
787 s8 = 1.764_dp
788 CASE ("OPBE")
789 s6 = 1.000_dp
790 sr6 = 0.837_dp
791 s8 = 2.055_dp
792 CASE ("OTPSS")
793 s6 = 1.000_dp
794 sr6 = 1.128_dp
795 s8 = 1.494_dp
796 CASE ("PBE1KCIS")
797 s6 = 1.000_dp
798 sr6 = 3.6355_dp
799 s8 = 1.7934_dp
800 CASE ("PBE38")
801 s6 = 1.000_dp
802 sr6 = 1.333_dp
803 s8 = 0.998_dp
804 CASE ("PBEH1PBE")
805 s6 = 1.000_dp
806 sr6 = 1.3719_dp
807 s8 = 1.0430_dp
808 CASE ("PBESOL")
809 s6 = 1.000_dp
810 sr6 = 1.345_dp
811 s8 = 0.612_dp
812 CASE ("REVSSB")
813 s6 = 1.000_dp
814 sr6 = 1.221_dp
815 s8 = 0.560_dp
816 CASE ("REVTPSS")
817 s6 = 1.000_dp
818 sr6 = 1.3491_dp
819 s8 = 1.3666_dp
820 CASE ("SSB")
821 s6 = 1.000_dp
822 sr6 = 1.215_dp
823 s8 = 0.663_dp
824 CASE ("B97-1")
825 s6 = 1.000_dp
826 sr6 = 3.7924_dp
827 s8 = 1.6418_dp
828 CASE ("B97-2")
829 s6 = 1.000_dp
830 sr6 = 1.7066_dp
831 s8 = 2.4661_dp
832 CASE ("B98")
833 s6 = 1.000_dp
834 sr6 = 2.6895_dp
835 s8 = 1.9078_dp
836 CASE ("BOP")
837 s6 = 1.000_dp
838 sr6 = 0.929_dp
839 s8 = 1.975_dp
840 CASE ("HISS")
841 s6 = 1.000_dp
842 sr6 = 1.3338_dp
843 s8 = 0.7615_dp
844 CASE ("HSE03")
845 s6 = 1.000_dp
846 sr6 = 1.3944_dp
847 s8 = 1.0156_dp
848 CASE ("HSE06")
849 s6 = 1.000_dp
850 sr6 = 1.129_dp
851 s8 = 0.109_dp
852 CASE ("M08HX")
853 s6 = 1.000_dp
854 sr6 = 1.6247_dp
855 s8 = 0.000_dp
856 CASE ("MN15L")
857 s6 = 1.000_dp
858 sr6 = 3.3388_dp
859 s8 = 0.000_dp
860 CASE ("MPWPW91")
861 s6 = 1.0000_dp
862 sr6 = 1.3725_dp
863 s8 = 1.9467_dp
864 CASE ("MPW1B95")
865 s6 = 1.000_dp
866 sr6 = 1.605_dp
867 s8 = 1.118_dp
868 CASE ("MPW1KCIS")
869 s6 = 1.000_dp
870 sr6 = 1.7231_dp
871 s8 = 2.2917_dp
872 CASE ("MPW1LYP")
873 s6 = 1.000_dp
874 sr6 = 2.0512_dp
875 s8 = 1.9529_dp
876 CASE ("MPW1PW91")
877 s6 = 1.000_dp
878 sr6 = 1.2892_dp
879 s8 = 1.4758_dp
880 CASE ("MPWB1K")
881 s6 = 1.000_dp
882 sr6 = 1.671_dp
883 s8 = 1.061_dp
884 CASE ("MPWKCIS1K")
885 s6 = 1.000_dp
886 sr6 = 1.4853_dp
887 s8 = 1.7553_dp
888 CASE ("O3LYP")
889 s6 = 1.000_dp
890 sr6 = 1.4060_dp
891 s8 = 1.8058_dp
892 CASE ("PW1PW")
893 s6 = 1.000_dp
894 sr6 = 1.4968_dp
895 s8 = 1.1786_dp
896 CASE ("PW91P86")
897 s6 = 1.0000_dp
898 sr6 = 2.1040_dp
899 s8 = 0.8747_dp
900 CASE ("REVPBE0")
901 s6 = 1.000_dp
902 sr6 = 0.949_dp
903 s8 = 0.792_dp
904 CASE ("REVPBE38")
905 s6 = 1.000_dp
906 sr6 = 1.021_dp
907 s8 = 0.862_dp
908 CASE ("REVTPSSH")
909 s6 = 1.000_dp
910 sr6 = 1.3224_dp
911 s8 = 1.2504_dp
912 CASE ("REVTPSS0")
913 s6 = 1.000_dp
914 sr6 = 1.2881_dp
915 s8 = 1.0649_dp
916 CASE ("TPSS1KCIS")
917 s6 = 1.000_dp
918 sr6 = 1.7729_dp
919 s8 = 2.0902_dp
920 CASE ("THCTHHYB")
921 s6 = 1.000_dp
922 sr6 = 1.5001_dp
923 s8 = 1.6302_dp
924 CASE ("RPW86PBE")
925 s6 = 1.000_dp
926 sr6 = 1.224_dp
927 s8 = 0.901_dp
928 CASE ("SCAN")
929 s6 = 1.000_dp
930 sr6 = 1.324_dp
931 s8 = 0.000_dp
932 CASE ("THCTH")
933 s6 = 1.000_dp
934 sr6 = 0.932_dp
935 s8 = 0.5662_dp
936 CASE ("XLYP")
937 s6 = 1.0000_dp
938 sr6 = 0.9384_dp
939 s8 = 0.7447_dp
940 CASE ("X3LYP")
941 s6 = 1.000_dp
942 sr6 = 1.0000_dp
943 s8 = 0.2990_dp
944 END SELECT
945
946 END SUBROUTINE qs_scaling_dftd3
947
948! **************************************************************************************************
949!> \brief ...
950!> \param s6 ...
951!> \param a1 ...
952!> \param s8 ...
953!> \param a2 ...
954!> \param ref_functional ...
955! **************************************************************************************************
956 SUBROUTINE qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
957 REAL(kind=dp), INTENT(inout) :: s6, a1, s8, a2
958 CHARACTER(LEN=default_string_length), INTENT(in) :: ref_functional
959
960 CHARACTER(LEN=default_string_length) :: functional
961
962 functional = ref_functional
963 CALL uppercase(functional)
964
965 ! values for different functionals from:
966 ! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/bj_damping
967 ! L. Goerigk et al. PCCP 2017, 32147-32744, SI
968 ! alternatively see the parameter file for the s-dftd3 program:
969 ! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
970 SELECT CASE (trim(functional))
971 CASE DEFAULT
972 cpabort("No DFT-D3(BJ) values available for this functional:"//trim(functional))
973 CASE ("B1B95")
974 s6 = 1.0000_dp
975 a1 = 0.2092_dp
976 s8 = 1.4507_dp
977 a2 = 5.5545_dp
978 CASE ("B2GPPLYP")
979 s6 = 0.5600_dp
980 a1 = 0.0000_dp
981 s8 = 0.2597_dp
982 a2 = 6.3332_dp
983 CASE ("B3PW91")
984 s6 = 1.0000_dp
985 a1 = 0.4312_dp
986 s8 = 2.8524_dp
987 a2 = 4.4693_dp
988 CASE ("BHLYP")
989 s6 = 1.0000_dp
990 a1 = 0.2793_dp
991 s8 = 1.0354_dp
992 a2 = 4.9615_dp
993 CASE ("BMK")
994 s6 = 1.0000_dp
995 a1 = 0.1940_dp
996 s8 = 2.0860_dp
997 a2 = 5.9197_dp
998 CASE ("BOP")
999 s6 = 1.0000_dp
1000 a1 = 0.4870_dp
1001 s8 = 3.2950_dp
1002 a2 = 3.5043_dp
1003 CASE ("BPBE")
1004 s6 = 1.0000_dp
1005 a1 = 0.4567_dp
1006 s8 = 4.0728_dp
1007 a2 = 4.3908_dp
1008 CASE ("B97-3C")
1009 s6 = 1.0000_dp
1010 a1 = 0.3700_dp
1011 s8 = 1.5000_dp
1012 a2 = 4.1000_dp
1013 CASE ("CAMB3LYP")
1014 s6 = 1.0000_dp
1015 a1 = 0.3708_dp
1016 s8 = 2.0674_dp
1017 a2 = 5.4743_dp
1018 CASE ("DSDBLYP")
1019 s6 = 0.5000_dp
1020 a1 = 0.0000_dp
1021 s8 = 0.2130_dp
1022 a2 = 6.0519_dp
1023 CASE ("DSDPBEP86")
1024 s6 = 0.4180_dp
1025 a1 = 0.0000_dp
1026 s8 = 0.0000_dp
1027 a2 = 5.6500_dp
1028 CASE ("DSDPBEB95")
1029 s6 = 0.6100_dp
1030 a1 = 0.0000_dp
1031 s8 = 0.0000_dp
1032 a2 = 6.2000_dp
1033 CASE ("LCWPBE")
1034 s6 = 1.0000_dp
1035 a1 = 0.3919_dp
1036 s8 = 1.8541_dp
1037 a2 = 5.0897_dp
1038 CASE ("LCWHPBE")
1039 s6 = 1.0000_dp
1040 a1 = 0.2746_dp
1041 s8 = 1.1908_dp
1042 a2 = 5.3157_dp
1043 CASE ("MPW1B95")
1044 s6 = 1.0000_dp
1045 a1 = 0.1955_dp
1046 s8 = 1.0508_dp
1047 a2 = 6.4177_dp
1048 CASE ("MPW2PLYP")
1049 s6 = 0.6600_dp
1050 a1 = 0.4105_dp
1051 s8 = 0.6223_dp
1052 a2 = 5.0136_dp
1053 CASE ("MPWB1K")
1054 s6 = 1.0000_dp
1055 a1 = 0.1474_dp
1056 s8 = 0.9499_dp
1057 a2 = 6.6223_dp
1058 CASE ("MPWLYP")
1059 s6 = 1.0000_dp
1060 a1 = 0.4831_dp
1061 s8 = 2.0077_dp
1062 a2 = 4.5323_dp
1063 CASE ("OLYP")
1064 s6 = 1.0000_dp
1065 a1 = 0.5299_dp
1066 s8 = 2.6205_dp
1067 a2 = 2.8065_dp
1068 CASE ("OPBE")
1069 s6 = 1.0000_dp
1070 a1 = 0.5512_dp
1071 s8 = 3.3816_dp
1072 a2 = 2.9444_dp
1073 CASE ("OTPSS")
1074 s6 = 1.0000_dp
1075 a1 = 0.4634_dp
1076 s8 = 2.7495_dp
1077 a2 = 4.3153_dp
1078 CASE ("PBE38")
1079 s6 = 1.0000_dp
1080 a1 = 0.3995_dp
1081 s8 = 1.4623_dp
1082 a2 = 5.1405_dp
1083 CASE ("PBESOL")
1084 s6 = 1.0000_dp
1085 a1 = 0.4466_dp
1086 s8 = 2.9491_dp
1087 a2 = 6.1742_dp
1088 CASE ("PTPSS")
1089 s6 = 0.7500_dp
1090 a1 = 0.0000_dp
1091 s8 = 0.2804_dp
1092 a2 = 6.5745_dp
1093 CASE ("PWB6K")
1094 s6 = 1.0000_dp
1095 a1 = 0.1805_dp
1096 s8 = 0.9383_dp
1097 a2 = 7.7627_dp
1098 CASE ("REVSSB")
1099 s6 = 1.0000_dp
1100 a1 = 0.4720_dp
1101 s8 = 0.4389_dp
1102 a2 = 4.0986_dp
1103 CASE ("SSB")
1104 s6 = 1.0000_dp
1105 a1 = -0.0952_dp
1106 s8 = -0.1744_dp
1107 a2 = 5.2170_dp
1108 CASE ("TPSSH")
1109 s6 = 1.0000_dp
1110 a1 = 0.4529_dp
1111 s8 = 2.2382_dp
1112 a2 = 4.6550_dp
1113 CASE ("HCTH120")
1114 s6 = 1.0000_dp
1115 a1 = 0.3563_dp
1116 s8 = 1.0821_dp
1117 a2 = 4.3359_dp
1118 CASE ("B2PLYP")
1119 s6 = 0.6400_dp
1120 a1 = 0.3065_dp
1121 s8 = 0.9147_dp
1122 a2 = 5.0570_dp
1123 CASE ("B1LYP")
1124 s6 = 1.0000_dp
1125 a1 = 0.1986_dp
1126 s8 = 2.1167_dp
1127 a2 = 5.3875_dp
1128 CASE ("B1P86")
1129 s6 = 1.0000_dp
1130 a1 = 0.4724_dp
1131 s8 = 3.5681_dp
1132 a2 = 4.9858_dp
1133 CASE ("B3LYP", "SKALA", "SKALA-1.1", "SKALA1.1")
1134 s6 = 1.0000_dp
1135 a1 = 0.3981_dp
1136 s8 = 1.9889_dp
1137 a2 = 4.4211_dp
1138 CASE ("B3P86")
1139 s6 = 1.0000_dp
1140 a1 = 0.4601_dp
1141 s8 = 3.3211_dp
1142 a2 = 4.9294_dp
1143 CASE ("B97-1")
1144 s6 = 1.0000_dp
1145 a1 = 0.0000_dp
1146 s8 = 0.4814_dp
1147 a2 = 6.2279_dp
1148 CASE ("B97-2")
1149 s6 = 1.0000_dp
1150 a1 = 0.0000_dp
1151 s8 = 0.9448_dp
1152 a2 = 5.4603_dp
1153 CASE ("B97-D")
1154 s6 = 1.0000_dp
1155 a1 = 0.5545_dp
1156 s8 = 2.2609_dp
1157 a2 = 3.2297_dp
1158 CASE ("B98")
1159 s6 = 1.0000_dp
1160 a1 = 0.0000_dp
1161 s8 = 0.7086_dp
1162 a2 = 6.0672_dp
1163 CASE ("BLYP")
1164 s6 = 1.0000_dp
1165 a1 = 0.4298_dp
1166 s8 = 2.6996_dp
1167 a2 = 4.2359_dp
1168 CASE ("BP86")
1169 s6 = 1.0000_dp
1170 a1 = 0.3946_dp
1171 s8 = 3.2822_dp
1172 a2 = 4.8516_dp
1173 CASE ("DSD-BLYP")
1174 s6 = 0.5000_dp
1175 a1 = 0.0000_dp
1176 s8 = 0.2130_dp
1177 a2 = 6.0519_dp
1178 CASE ("HCTH407")
1179 s6 = 1.0000_dp
1180 a1 = 0.0000_dp
1181 s8 = 0.6490_dp
1182 a2 = 4.8162_dp
1183 CASE ("HISS")
1184 s6 = 1.0000_dp
1185 a1 = 0.0000_dp
1186 s8 = 1.6112_dp
1187 a2 = 7.3539_dp
1188 CASE ("HSE03")
1189 s6 = 1.0000_dp
1190 a1 = 0.0000_dp
1191 s8 = 1.1243_dp
1192 a2 = 6.8889_dp
1193 CASE ("HSE06")
1194 s6 = 1.0000_dp
1195 a1 = 0.3830_dp
1196 s8 = 2.3100_dp
1197 a2 = 5.6850_dp
1198 CASE ("M11")
1199 s6 = 1.0000_dp
1200 a1 = 0.0000_dp
1201 s8 = 2.8112_dp
1202 a2 = 10.1389_dp
1203 CASE ("MN12SX")
1204 s6 = 1.0000_dp
1205 a1 = 0.0983_dp
1206 s8 = 1.1674_dp
1207 a2 = 8.0259_dp
1208 CASE ("MN15")
1209 s6 = 1.0000_dp
1210 a1 = 2.0971_dp
1211 s8 = 0.7862_dp
1212 a2 = 7.5923_dp
1213 CASE ("MPWPW91")
1214 s6 = 1.0000_dp
1215 a1 = 0.3168_dp
1216 s8 = 1.7974_dp
1217 a2 = 4.7732_dp
1218 CASE ("MPW1PW91")
1219 s6 = 1.0000_dp
1220 a1 = 0.3342_dp
1221 s8 = 1.8744_dp
1222 a2 = 4.9819_dp
1223 CASE ("MPW1KCIS")
1224 s6 = 1.0000_dp
1225 a1 = 0.0576_dp
1226 s8 = 1.0893_dp
1227 a2 = 5.5314_dp
1228 CASE ("MPWKCIS1K")
1229 s6 = 1.0000_dp
1230 a1 = 0.0855_dp
1231 s8 = 1.2875_dp
1232 a2 = 5.8961_dp
1233 CASE ("N12SX")
1234 s6 = 1.0000_dp
1235 a1 = 0.3283_dp
1236 s8 = 2.4900_dp
1237 a2 = 5.7898_dp
1238 CASE ("O3LYP")
1239 s6 = 1.0000_dp
1240 a1 = 0.0963_dp
1241 s8 = 1.8171_dp
1242 a2 = 5.9940_dp
1243 CASE ("PBE0")
1244 s6 = 1.0000_dp
1245 a1 = 0.4145_dp
1246 s8 = 1.2177_dp
1247 a2 = 4.8593_dp
1248 CASE ("PBE")
1249 s6 = 1.0000_dp
1250 a1 = 0.4289_dp
1251 s8 = 0.7875_dp
1252 a2 = 4.4407_dp
1253 CASE ("PBEHPBE")
1254 s6 = 1.0000_dp
1255 a1 = 0.0000_dp
1256 s8 = 1.1152_dp
1257 a2 = 6.7184_dp
1258 CASE ("PBEH1PBE")
1259 s6 = 1.0000_dp
1260 a1 = 0.0000_dp
1261 s8 = 1.4877_dp
1262 a2 = 7.0385_dp
1263 CASE ("PBE1KCIS")
1264 s6 = 1.0000_dp
1265 a1 = 0.0000_dp
1266 s8 = 0.7688_dp
1267 a2 = 6.2794_dp
1268 CASE ("PW1PW")
1269 s6 = 1.0000_dp
1270 a1 = 0.3807_dp
1271 s8 = 2.3363_dp
1272 a2 = 5.8844_dp
1273 CASE ("PW6B95")
1274 s6 = 1.0000_dp
1275 a1 = 0.2076_dp
1276 s8 = 0.7257_dp
1277 a2 = 6.3750_dp
1278 CASE ("PWPB95")
1279 s6 = 0.8200_dp
1280 a1 = 0.0000_dp
1281 s8 = 0.2904_dp
1282 a2 = 7.3141_dp
1283 CASE ("R2SCAN")
1284 ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1285 s6 = 1.00000000_dp
1286 a1 = 0.49484001_dp
1287 s8 = 0.78981345_dp
1288 a2 = 5.73083694_dp
1289 CASE ("R2SCAN0")
1290 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1291 s6 = 1.0000_dp
1292 a1 = 0.4534_dp
1293 s8 = 1.1846_dp
1294 a2 = 5.8972_dp
1295 CASE ("R2SCAN50")
1296 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1297 s6 = 1.0000_dp
1298 a1 = 0.4311_dp
1299 s8 = 1.3294_dp
1300 a2 = 5.9240_dp
1301 CASE ("R2SCANH")
1302 ! J. Chem. Phys. 156, 134105 (2022), doi: 10.1063/5.0086040
1303 s6 = 1.0000_dp
1304 a1 = 0.4709_dp
1305 s8 = 1.1236_dp
1306 a2 = 5.9157_dp
1307 CASE ("REVPBE0")
1308 s6 = 1.0000_dp
1309 a1 = 0.4679_dp
1310 s8 = 1.7588_dp
1311 a2 = 3.7619_dp
1312 CASE ("REVPBE38")
1313 s6 = 1.0000_dp
1314 a1 = 0.4309_dp
1315 s8 = 1.4760_dp
1316 a2 = 3.9446_dp
1317 CASE ("REVPBE")
1318 s6 = 1.0000_dp
1319 a1 = 0.5238_dp
1320 s8 = 2.3550_dp
1321 a2 = 3.5016_dp
1322 CASE ("REVTPSS")
1323 s6 = 1.0000_dp
1324 a1 = 0.4426_dp
1325 s8 = 1.4023_dp
1326 a2 = 4.4723_dp
1327 CASE ("REVTPSS0")
1328 s6 = 1.0000_dp
1329 a1 = 0.2218_dp
1330 s8 = 1.6151_dp
1331 a2 = 5.7985_dp
1332 CASE ("REVTPSSH")
1333 s6 = 1.0000_dp
1334 a1 = 0.2660_dp
1335 s8 = 1.4076_dp
1336 a2 = 5.3761_dp
1337 CASE ("RPBE")
1338 s6 = 1.0000_dp
1339 a1 = 0.1820_dp
1340 s8 = 0.8318_dp
1341 a2 = 4.0094_dp
1342 CASE ("RPW86PBE")
1343 s6 = 1.0000_dp
1344 a1 = 0.4613_dp
1345 s8 = 1.3845_dp
1346 a2 = 4.5062_dp
1347 CASE ("RSCAN")
1348 ! J. Chem. Phys. 154, 061101 (2021), doi: 10.1063/5.0041008
1349 s6 = 1.00000000_dp
1350 a1 = 0.47023427_dp
1351 s8 = 1.08859014_dp
1352 a2 = 5.73408312_dp
1353 CASE ("SCAN")
1354 s6 = 1.0000_dp
1355 a1 = 0.538_dp
1356 s8 = 0.0000_dp
1357 a2 = 5.420_dp
1358 CASE ("SOGGA11X")
1359 s6 = 1.0000_dp
1360 a1 = 0.1330_dp
1361 s8 = 1.1426_dp
1362 a2 = 5.7381_dp
1363 CASE ("TPSS0")
1364 s6 = 1.0000_dp
1365 a1 = 0.3768_dp
1366 s8 = 1.2576_dp
1367 a2 = 4.5865_dp
1368 CASE ("TPSS1KCIS")
1369 s6 = 1.0000_dp
1370 a1 = 0.0000_dp
1371 s8 = 1.0542_dp
1372 a2 = 6.0201_dp
1373 CASE ("TPSS")
1374 s6 = 1.0000_dp
1375 a1 = 0.4535_dp
1376 s8 = 1.9435_dp
1377 a2 = 4.4752_dp
1378 CASE ("THCTH")
1379 s6 = 1.0000_dp
1380 a1 = 0.0000_dp
1381 s8 = 1.2626_dp
1382 a2 = 5.6162_dp
1383 CASE ("THCTHHYB")
1384 s6 = 1.0000_dp
1385 a1 = 0.0000_dp
1386 s8 = 0.9585_dp
1387 a2 = 6.2303_dp
1388 CASE ("XLYP")
1389 s6 = 1.0000_dp
1390 a1 = 0.0809_dp
1391 s8 = 1.5669_dp
1392 a2 = 5.3166_dp
1393 CASE ("X3LYP")
1394 s6 = 1.0000_dp
1395 a1 = 0.2022_dp
1396 s8 = 1.5744_dp
1397 a2 = 5.4184_dp
1398 END SELECT
1399
1400 END SUBROUTINE qs_scaling_dftd3bj
1401
1402! **************************************************************************************************
1403!> \brief ...
1404!> \param cell ...
1405!> \param ncell ...
1406!> \return ...
1407! **************************************************************************************************
1408 FUNCTION cellhash(cell, ncell) RESULT(hash)
1409 INTEGER, DIMENSION(3), INTENT(IN) :: cell, ncell
1410 INTEGER :: hash
1411
1412 INTEGER :: ix, iy, iz, nx, ny, nz
1413
1414 cpassert(all(abs(cell) <= ncell))
1415
1416 ix = cell(1)
1417 IF (ix /= 0) THEN
1418 ix = 2*abs(ix) - (1 + sign(1, ix))/2
1419 END IF
1420 iy = cell(2)
1421 IF (iy /= 0) THEN
1422 iy = 2*abs(iy) - (1 + sign(1, iy))/2
1423 END IF
1424 iz = cell(3)
1425 IF (iz /= 0) THEN
1426 iz = 2*abs(iz) - (1 + sign(1, iz))/2
1427 END IF
1428
1429 nx = 2*ncell(1) + 1
1430 ny = 2*ncell(2) + 1
1431 nz = 2*ncell(3) + 1
1432
1433 hash = ix*ny*nz + iy*nz + iz + 1
1434
1435 END FUNCTION cellhash
1436! **************************************************************************************************
1437
1438END 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:1073
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:585
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:585
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:636
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:585
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:632
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:585
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:629
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:585
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:632
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:585
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:636
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:636
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:632
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:629
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:585
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:585
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:632
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:735
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:1052
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:1409
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:408
qs_dispersion_utils::qs_scaling_dftd3bj
subroutine, public qs_scaling_dftd3bj(s6, a1, s8, a2, ref_functional)
...
Definition qs_dispersion_utils.F:957
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:582
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, matrix_vhxc, 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:539
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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, 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:491
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:113
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190