Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculation of dispersion using pair potentials
10 : !> \author JGH
11 : ! **************************************************************************************************
12 : MODULE qs_dispersion_pairpot
13 :
14 : USE atomic_kind_types, ONLY: atomic_kind_type,&
15 : get_atomic_kind,&
16 : get_atomic_kind_set
17 : USE atprop_types, ONLY: atprop_array_init,&
18 : atprop_type
19 : USE bibliography, ONLY: Caldeweyher2017,&
20 : Caldeweyher2019,&
21 : Caldeweyher2020,&
22 : Goerigk2017,&
23 : cite_reference,&
24 : grimme2006,&
25 : grimme2010,&
26 : grimme2011
27 : USE cell_types, ONLY: cell_type
28 : USE cp_log_handling, ONLY: cp_get_default_logger,&
29 : cp_logger_get_default_io_unit,&
30 : cp_logger_type
31 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
32 : cp_print_key_unit_nr
33 : USE cp_parser_methods, ONLY: parser_get_next_line,&
34 : parser_get_object
35 : USE cp_parser_types, ONLY: cp_parser_type,&
36 : parser_create,&
37 : parser_release
38 : USE eeq_input, ONLY: read_eeq_param
39 : USE input_constants, ONLY: vdw_pairpot_dftd2,&
40 : vdw_pairpot_dftd3,&
41 : vdw_pairpot_dftd3bj,&
42 : vdw_pairpot_dftd4,&
43 : xc_vdw_fun_pairpot
44 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
45 : section_vals_type,&
46 : section_vals_val_get
47 : USE kinds, ONLY: default_string_length,&
48 : dp
49 : USE message_passing, ONLY: mp_para_env_type
50 : USE physcon, ONLY: bohr,&
51 : kcalmol,&
52 : kjmol
53 : USE qs_dispersion_cnum, ONLY: get_cn_radius,&
54 : setcn,&
55 : seten,&
56 : setr0ab,&
57 : setrcov
58 : USE qs_dispersion_d2, ONLY: calculate_dispersion_d2_pairpot,&
59 : dftd2_param
60 : USE qs_dispersion_d3, ONLY: calculate_dispersion_d3_pairpot,&
61 : dftd3_c6_param
62 : USE qs_dispersion_d4, ONLY: calculate_dispersion_d4_pairpot
63 : USE qs_dispersion_types, ONLY: dftd2_pp,&
64 : dftd3_pp,&
65 : dftd4_pp,&
66 : qs_atom_dispersion_type,&
67 : qs_dispersion_type
68 : USE qs_environment_types, ONLY: get_qs_env,&
69 : qs_environment_type
70 : USE qs_force_types, ONLY: qs_force_type
71 : USE qs_kind_types, ONLY: get_qs_kind,&
72 : qs_kind_type,&
73 : set_qs_kind
74 : USE virial_types, ONLY: virial_type
75 : #include "./base/base_uses.f90"
76 :
77 : IMPLICIT NONE
78 :
79 : PRIVATE
80 :
81 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_pairpot'
82 :
83 : PUBLIC :: qs_dispersion_pairpot_init, calculate_dispersion_pairpot
84 :
85 : ! **************************************************************************************************
86 :
87 : CONTAINS
88 :
89 : ! **************************************************************************************************
90 : !> \brief ...
91 : !> \param atomic_kind_set ...
92 : !> \param qs_kind_set ...
93 : !> \param dispersion_env ...
94 : !> \param pp_section ...
95 : !> \param para_env ...
96 : ! **************************************************************************************************
97 1028 : SUBROUTINE qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
98 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
99 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
100 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
101 : TYPE(section_vals_type), OPTIONAL, POINTER :: pp_section
102 : TYPE(mp_para_env_type), POINTER :: para_env
103 :
104 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_dispersion_pairpot_init'
105 :
106 : CHARACTER(LEN=2) :: symbol
107 : CHARACTER(LEN=default_string_length) :: aname, filename
108 : CHARACTER(LEN=default_string_length), &
109 1028 : DIMENSION(:), POINTER :: tmpstringlist
110 : INTEGER :: elem, handle, i, ikind, j, max_elem, &
111 : maxc, n_rep, nkind, nl, vdw_pp_type, &
112 : vdw_type
113 1028 : INTEGER, DIMENSION(:), POINTER :: exlist
114 : LOGICAL :: at_end, explicit, found, is_available
115 : REAL(KIND=dp) :: dum
116 : TYPE(qs_atom_dispersion_type), POINTER :: disp
117 : TYPE(section_vals_type), POINTER :: eeq_section
118 :
119 1028 : CALL timeset(routineN, handle)
120 :
121 1028 : nkind = SIZE(atomic_kind_set)
122 :
123 1028 : vdw_type = dispersion_env%type
124 1028 : SELECT CASE (vdw_type)
125 : CASE DEFAULT
126 : ! do nothing
127 : CASE (xc_vdw_fun_pairpot)
128 : ! setup information on pair potentials
129 1028 : vdw_pp_type = dispersion_env%type
130 1028 : SELECT CASE (dispersion_env%pp_type)
131 : CASE DEFAULT
132 : ! do nothing
133 : CASE (vdw_pairpot_dftd2)
134 22 : CALL cite_reference(Grimme2006)
135 60 : DO ikind = 1, nkind
136 38 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol, z=elem)
137 38 : ALLOCATE (disp)
138 38 : disp%type = dftd2_pp
139 : ! get filename of parameter file
140 38 : filename = dispersion_env%parameter_file_name
141 : ! check for local parameters
142 38 : found = .FALSE.
143 38 : IF (PRESENT(pp_section)) THEN
144 32 : CALL section_vals_val_get(pp_section, "ATOMPARM", n_rep_val=n_rep)
145 32 : DO i = 1, n_rep
146 : CALL section_vals_val_get(pp_section, "ATOMPARM", i_rep_val=i, &
147 0 : c_vals=tmpstringlist)
148 32 : IF (TRIM(tmpstringlist(1)) == TRIM(symbol)) THEN
149 : ! we assume the parameters are in atomic units!
150 0 : READ (tmpstringlist(2), *) disp%c6
151 0 : READ (tmpstringlist(3), *) disp%vdw_radii
152 0 : found = .TRUE.
153 0 : EXIT
154 : END IF
155 : END DO
156 : END IF
157 38 : IF (.NOT. found) THEN
158 : ! check for internal parameters
159 38 : CALL dftd2_param(elem, disp%c6, disp%vdw_radii, found)
160 : END IF
161 38 : IF (.NOT. found) THEN
162 : ! check on file
163 0 : INQUIRE (FILE=filename, EXIST=is_available)
164 0 : IF (is_available) THEN
165 0 : BLOCK
166 : TYPE(cp_parser_type) :: parser
167 0 : CALL parser_create(parser, filename, para_env=para_env)
168 : DO
169 : at_end = .FALSE.
170 0 : CALL parser_get_next_line(parser, 1, at_end)
171 0 : IF (at_end) EXIT
172 0 : CALL parser_get_object(parser, aname)
173 0 : IF (TRIM(aname) == TRIM(symbol)) THEN
174 0 : CALL parser_get_object(parser, disp%c6)
175 : ! we have to change the units J*nm^6*mol^-1 -> Hartree*Bohr^6
176 0 : disp%c6 = disp%c6*1000._dp*bohr**6/kjmol
177 0 : CALL parser_get_object(parser, disp%vdw_radii)
178 0 : disp%vdw_radii = disp%vdw_radii*bohr
179 0 : found = .TRUE.
180 0 : EXIT
181 : END IF
182 : END DO
183 0 : CALL parser_release(parser)
184 : END BLOCK
185 : END IF
186 : END IF
187 38 : IF (found) THEN
188 38 : disp%defined = .TRUE.
189 : ELSE
190 0 : disp%defined = .FALSE.
191 : END IF
192 : ! Check if the parameter is defined
193 38 : IF (.NOT. disp%defined) &
194 : CALL cp_abort(__LOCATION__, &
195 : "Dispersion parameters for element ("//TRIM(symbol)//") are not defined! "// &
196 : "Please provide a valid set of parameters through the input section or "// &
197 0 : "through an external file! ")
198 98 : CALL set_qs_kind(qs_kind_set(ikind), dispersion=disp)
199 : END DO
200 : CASE (vdw_pairpot_dftd3, vdw_pairpot_dftd3bj)
201 : !DFT-D3 Method initial setup
202 362 : CALL cite_reference(Grimme2010)
203 362 : CALL cite_reference(Grimme2011)
204 362 : CALL cite_reference(Goerigk2017)
205 362 : max_elem = 94
206 362 : maxc = 5
207 362 : dispersion_env%max_elem = max_elem
208 362 : dispersion_env%maxc = maxc
209 362 : ALLOCATE (dispersion_env%maxci(max_elem))
210 362 : ALLOCATE (dispersion_env%c6ab(max_elem, max_elem, maxc, maxc, 3))
211 362 : ALLOCATE (dispersion_env%r0ab(max_elem, max_elem))
212 362 : ALLOCATE (dispersion_env%rcov(max_elem))
213 362 : ALLOCATE (dispersion_env%eneg(max_elem))
214 362 : ALLOCATE (dispersion_env%r2r4(max_elem))
215 362 : ALLOCATE (dispersion_env%cn(max_elem))
216 :
217 : ! get filename of parameter file
218 362 : filename = dispersion_env%parameter_file_name
219 362 : CALL dftd3_c6_param(dispersion_env%c6ab, dispersion_env%maxci, filename, para_env)
220 362 : CALL setr0ab(dispersion_env%r0ab, dispersion_env%rcov, dispersion_env%r2r4)
221 : ! Electronegativity
222 362 : CALL seten(dispersion_env%eneg)
223 : ! the default coordination numbers
224 362 : CALL setcn(dispersion_env%cn)
225 : ! scale r4/r2 values of the atoms by sqrt(Z)
226 : ! sqrt is also globally close to optimum
227 : ! together with the factor 1/2 this yield reasonable
228 : ! c8 for he, ne and ar. for larger Z, C8 becomes too large
229 : ! which effectively mimics higher R^n terms neglected due
230 : ! to stability reasons
231 34390 : DO i = 1, max_elem
232 34028 : dum = 0.5_dp*dispersion_env%r2r4(i)*REAL(i, dp)**0.5_dp
233 : ! store it as sqrt because the geom. av. is taken
234 34390 : dispersion_env%r2r4(i) = SQRT(dum)
235 : END DO
236 : ! parameters
237 362 : dispersion_env%k1 = 16.0_dp
238 362 : dispersion_env%k2 = 4._dp/3._dp
239 : ! reasonable choices are between 3 and 5
240 : ! this gives smoth curves with maxima around the integer values
241 : ! k3=3 give for CN=0 a slightly smaller value than computed
242 : ! for the free atom. This also yields to larger CN for atoms
243 : ! in larger molecules but with the same chem. environment
244 : ! which is physically not right
245 : ! values >5 might lead to bumps in the potential
246 362 : dispersion_env%k3 = -4._dp
247 34390 : dispersion_env%rcov = dispersion_env%k2*dispersion_env%rcov*bohr
248 : ! alpha default parameter
249 362 : dispersion_env%alp = 14._dp
250 : !
251 1188 : DO ikind = 1, nkind
252 826 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol, z=elem)
253 826 : ALLOCATE (disp)
254 826 : disp%type = dftd3_pp
255 826 : IF (elem <= 94) THEN
256 826 : disp%defined = .TRUE.
257 : ELSE
258 : disp%defined = .FALSE.
259 : END IF
260 826 : IF (.NOT. disp%defined) &
261 : CALL cp_abort(__LOCATION__, &
262 : "Dispersion parameters for element ("//TRIM(symbol)//") are not defined! "// &
263 : "Please provide a valid set of parameters through the input section or "// &
264 0 : "through an external file! ")
265 2014 : CALL set_qs_kind(qs_kind_set(ikind), dispersion=disp)
266 : END DO
267 :
268 362 : IF (PRESENT(pp_section)) THEN
269 : ! Check for coordination numbers
270 60 : CALL section_vals_val_get(pp_section, "KIND_COORDINATION_NUMBERS", n_rep_val=n_rep)
271 60 : IF (n_rep > 0) THEN
272 24 : ALLOCATE (dispersion_env%cnkind(n_rep))
273 12 : DO i = 1, n_rep
274 : CALL section_vals_val_get(pp_section, "KIND_COORDINATION_NUMBERS", i_rep_val=i, &
275 6 : c_vals=tmpstringlist)
276 6 : READ (tmpstringlist(1), *) dispersion_env%cnkind(i)%cnum
277 12 : READ (tmpstringlist(2), *) dispersion_env%cnkind(i)%kind
278 : END DO
279 : END IF
280 60 : CALL section_vals_val_get(pp_section, "ATOM_COORDINATION_NUMBERS", n_rep_val=n_rep)
281 60 : IF (n_rep > 0) THEN
282 10 : ALLOCATE (dispersion_env%cnlist(n_rep))
283 6 : DO i = 1, n_rep
284 : CALL section_vals_val_get(pp_section, "ATOM_COORDINATION_NUMBERS", i_rep_val=i, &
285 4 : c_vals=tmpstringlist)
286 4 : nl = SIZE(tmpstringlist)
287 12 : ALLOCATE (dispersion_env%cnlist(i)%atom(nl - 1))
288 4 : dispersion_env%cnlist(i)%natom = nl - 1
289 4 : READ (tmpstringlist(1), *) dispersion_env%cnlist(i)%cnum
290 14 : DO j = 1, nl - 1
291 12 : READ (tmpstringlist(j + 1), *) dispersion_env%cnlist(i)%atom(j)
292 : END DO
293 : END DO
294 : END IF
295 : ! Check for exclusion lists
296 60 : CALL section_vals_val_get(pp_section, "D3_EXCLUDE_KIND", explicit=explicit)
297 60 : IF (explicit) THEN
298 2 : CALL section_vals_val_get(pp_section, "D3_EXCLUDE_KIND", i_vals=exlist)
299 4 : DO j = 1, SIZE(exlist)
300 2 : ikind = exlist(j)
301 2 : CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
302 4 : disp%defined = .FALSE.
303 : END DO
304 : END IF
305 60 : CALL section_vals_val_get(pp_section, "D3_EXCLUDE_KIND_PAIR", n_rep_val=n_rep)
306 60 : dispersion_env%nd3_exclude_pair = n_rep
307 60 : IF (n_rep > 0) THEN
308 6 : ALLOCATE (dispersion_env%d3_exclude_pair(n_rep, 2))
309 6 : DO i = 1, n_rep
310 : CALL section_vals_val_get(pp_section, "D3_EXCLUDE_KIND_PAIR", i_rep_val=i, &
311 4 : i_vals=exlist)
312 22 : dispersion_env%d3_exclude_pair(i, :) = exlist
313 : END DO
314 : END IF
315 : END IF
316 : CASE (vdw_pairpot_dftd4)
317 : !most checks are done by the library
318 644 : CALL cite_reference(Caldeweyher2017)
319 644 : CALL cite_reference(Caldeweyher2019)
320 644 : CALL cite_reference(Caldeweyher2020)
321 1990 : DO ikind = 1, nkind
322 1346 : CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol, z=elem)
323 1346 : ALLOCATE (disp)
324 1346 : disp%type = dftd4_pp
325 1346 : disp%defined = .TRUE.
326 3336 : CALL set_qs_kind(qs_kind_set(ikind), dispersion=disp)
327 : END DO
328 : ! maybe needed in cnumber calculations
329 644 : max_elem = 94
330 644 : maxc = 5
331 644 : dispersion_env%max_elem = max_elem
332 644 : dispersion_env%maxc = maxc
333 644 : ALLOCATE (dispersion_env%maxci(max_elem))
334 644 : ALLOCATE (dispersion_env%rcov(max_elem))
335 644 : ALLOCATE (dispersion_env%eneg(max_elem))
336 644 : ALLOCATE (dispersion_env%cn(max_elem))
337 : ! the default covalent radii
338 644 : CALL setrcov(dispersion_env%rcov)
339 : ! the default coordination numbers
340 644 : CALL setcn(dispersion_env%cn)
341 : ! Electronegativity
342 644 : CALL seten(dispersion_env%eneg)
343 : ! parameters
344 644 : dispersion_env%k1 = 16.0_dp
345 644 : dispersion_env%k2 = 4._dp/3._dp
346 644 : dispersion_env%k3 = -4._dp
347 61180 : dispersion_env%rcov = dispersion_env%k2*dispersion_env%rcov*bohr
348 644 : dispersion_env%alp = 14._dp
349 : !
350 644 : dispersion_env%cnfun = 3
351 644 : dispersion_env%rc_cn = get_cn_radius(dispersion_env)
352 1672 : IF (PRESENT(pp_section)) THEN
353 14 : eeq_section => section_vals_get_subs_vals(pp_section, "EEQ")
354 14 : CALL read_eeq_param(eeq_section, dispersion_env%eeq_sparam)
355 : END IF
356 : END SELECT
357 : END SELECT
358 :
359 1028 : CALL timestop(handle)
360 :
361 1028 : END SUBROUTINE qs_dispersion_pairpot_init
362 :
363 : ! **************************************************************************************************
364 : !> \brief ...
365 : !> \param qs_env ...
366 : !> \param dispersion_env ...
367 : !> \param energy ...
368 : !> \param calculate_forces ...
369 : !> \param atevdw ...
370 : ! **************************************************************************************************
371 20804 : SUBROUTINE calculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculate_forces, atevdw)
372 :
373 : TYPE(qs_environment_type), POINTER :: qs_env
374 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
375 : REAL(KIND=dp), INTENT(INOUT) :: energy
376 : LOGICAL, INTENT(IN) :: calculate_forces
377 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: atevdw
378 :
379 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_dispersion_pairpot'
380 :
381 : INTEGER :: atom_a, handle, iatom, ikind, iw, natom, &
382 : nkind, unit_nr
383 20804 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
384 : LOGICAL :: atenergy, atex, debugall, use_virial
385 : REAL(KIND=dp) :: evdw, gnorm
386 20804 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: atomic_energy
387 : REAL(KIND=dp), DIMENSION(3) :: fdij
388 : REAL(KIND=dp), DIMENSION(3, 3) :: dvirial, pv_loc, pv_virial_thread
389 20804 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
390 : TYPE(atprop_type), POINTER :: atprop
391 : TYPE(cell_type), POINTER :: cell
392 : TYPE(cp_logger_type), POINTER :: logger
393 : TYPE(mp_para_env_type), POINTER :: para_env
394 20804 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
395 : TYPE(virial_type), POINTER :: virial
396 :
397 20804 : energy = 0._dp
398 : ! make valgrind happy
399 20804 : use_virial = .FALSE.
400 :
401 20804 : IF (dispersion_env%type .NE. xc_vdw_fun_pairpot) THEN
402 : RETURN
403 : END IF
404 :
405 5038 : CALL timeset(routineN, handle)
406 :
407 5038 : NULLIFY (atomic_kind_set)
408 :
409 : CALL get_qs_env(qs_env=qs_env, nkind=nkind, natom=natom, atomic_kind_set=atomic_kind_set, &
410 5038 : cell=cell, virial=virial, para_env=para_env, atprop=atprop)
411 :
412 5038 : debugall = dispersion_env%verbose
413 :
414 5038 : NULLIFY (logger)
415 5038 : logger => cp_get_default_logger()
416 5038 : IF (ASSOCIATED(dispersion_env%dftd_section)) THEN
417 : unit_nr = cp_print_key_unit_nr(logger, dispersion_env%dftd_section, "PRINT_DFTD", &
418 226 : extension=".dftd")
419 : ELSE
420 4812 : unit_nr = -1
421 : END IF
422 :
423 : ! atomic energy and stress arrays
424 5038 : atenergy = atprop%energy
425 : ! external atomic energy
426 5038 : atex = .FALSE.
427 5038 : IF (PRESENT(atevdw)) THEN
428 2 : atex = .TRUE.
429 : END IF
430 :
431 5038 : IF (unit_nr > 0) THEN
432 9 : WRITE (unit_nr, *)
433 9 : WRITE (unit_nr, *) " Pair potential vdW calculation"
434 9 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
435 0 : WRITE (unit_nr, *) " Dispersion potential type: DFT-D2"
436 0 : WRITE (unit_nr, *) " Scaling parameter (s6) ", dispersion_env%scaling
437 0 : WRITE (unit_nr, *) " Exponential prefactor ", dispersion_env%exp_pre
438 9 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
439 4 : WRITE (unit_nr, *) " Dispersion potential type: DFT-D3"
440 5 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
441 2 : WRITE (unit_nr, *) " Dispersion potential type: DFT-D3(BJ)"
442 3 : ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
443 3 : WRITE (unit_nr, *) " Dispersion potential type: DFT-D4"
444 : END IF
445 : END IF
446 :
447 5038 : CALL get_qs_env(qs_env=qs_env, force=force)
448 5038 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
449 5038 : IF (use_virial .AND. debugall) THEN
450 104 : dvirial = virial%pv_virial
451 : END IF
452 5038 : IF (use_virial) THEN
453 5954 : pv_loc = virial%pv_virial
454 : END IF
455 :
456 5038 : evdw = 0._dp
457 : pv_virial_thread(:, :) = 0._dp
458 :
459 5038 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
460 :
461 5038 : IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
462 116 : CALL calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calculate_forces, atevdw)
463 4980 : ELSEIF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
464 : dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
465 : CALL calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calculate_forces, &
466 8546 : unit_nr, atevdw)
467 706 : ELSEIF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN
468 706 : IF (dispersion_env%lrc) THEN
469 0 : CPABORT("Long range correction with DFTD4 not implemented")
470 : END IF
471 706 : IF (dispersion_env%srb) THEN
472 0 : CPABORT("Short range bond correction with DFTD4 not implemented")
473 : END IF
474 706 : IF (dispersion_env%domol) THEN
475 0 : CPABORT("Molecular approximation with DFTD4 not implemented")
476 : END IF
477 : !
478 706 : iw = -1
479 706 : IF (dispersion_env%verbose) iw = cp_logger_get_default_io_unit(logger)
480 : !
481 706 : IF (atenergy .OR. atex) THEN
482 0 : ALLOCATE (atomic_energy(natom))
483 : CALL calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, &
484 0 : iw, atomic_energy=atomic_energy)
485 : ELSE
486 706 : CALL calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, iw)
487 : END IF
488 : !
489 706 : IF (atex) THEN
490 0 : atevdw(1:natom) = atomic_energy(1:natom)
491 : END IF
492 706 : IF (atenergy) THEN
493 0 : CALL atprop_array_init(atprop%atevdw, natom)
494 0 : atprop%atevdw(1:natom) = atomic_energy(1:natom)
495 : END IF
496 706 : IF (atenergy .OR. atex) THEN
497 0 : DEALLOCATE (atomic_energy)
498 : END IF
499 : END IF
500 :
501 : ! set dispersion energy
502 5038 : CALL para_env%sum(evdw)
503 5038 : energy = evdw
504 5038 : IF (unit_nr > 0) THEN
505 9 : WRITE (unit_nr, *) " Total vdW energy [au] :", evdw
506 9 : WRITE (unit_nr, *) " Total vdW energy [kcal] :", evdw*kcalmol
507 9 : WRITE (unit_nr, *)
508 : END IF
509 5038 : IF (calculate_forces .AND. debugall) THEN
510 30 : IF (unit_nr > 0) THEN
511 1 : WRITE (unit_nr, *) " Dispersion Forces "
512 1 : WRITE (unit_nr, *) " Atom Kind Forces "
513 : END IF
514 30 : gnorm = 0._dp
515 166 : DO iatom = 1, natom
516 136 : ikind = kind_of(iatom)
517 136 : atom_a = atom_of_kind(iatom)
518 544 : fdij(1:3) = force(ikind)%dispersion(:, atom_a)
519 136 : CALL para_env%sum(fdij)
520 544 : gnorm = gnorm + SUM(ABS(fdij))
521 166 : IF (unit_nr > 0) WRITE (unit_nr, "(i5,i7,3F20.14)") iatom, ikind, fdij
522 : END DO
523 30 : IF (unit_nr > 0) THEN
524 1 : WRITE (unit_nr, *)
525 1 : WRITE (unit_nr, *) "|G| = ", gnorm
526 1 : WRITE (unit_nr, *)
527 : END IF
528 30 : IF (use_virial) THEN
529 78 : dvirial = virial%pv_virial - dvirial
530 6 : CALL para_env%sum(dvirial)
531 6 : IF (unit_nr > 0) THEN
532 0 : WRITE (unit_nr, *) "Stress Tensor (dispersion)"
533 0 : WRITE (unit_nr, "(3G20.12)") dvirial
534 0 : WRITE (unit_nr, *) " Tr(P)/3 : ", (dvirial(1, 1) + dvirial(2, 2) + dvirial(3, 3))/3._dp
535 0 : WRITE (unit_nr, *)
536 : END IF
537 : END IF
538 : END IF
539 :
540 5038 : IF (calculate_forces .AND. use_virial) THEN
541 2184 : virial%pv_vdw = virial%pv_vdw + (virial%pv_virial - pv_loc)
542 : END IF
543 :
544 5038 : IF (ASSOCIATED(dispersion_env%dftd_section)) THEN
545 226 : CALL cp_print_key_finished_output(unit_nr, logger, dispersion_env%dftd_section, "PRINT_DFTD")
546 : END IF
547 :
548 5038 : CALL timestop(handle)
549 :
550 25842 : END SUBROUTINE calculate_dispersion_pairpot
551 :
552 : END MODULE qs_dispersion_pairpot
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