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xtb_ks_matrix.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 Calculation of KS matrix in xTB
10!> Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov
11!> JCTC 13, 1989-2009, (2017)
12!> DOI: 10.1021/acs.jctc.7b00118
13!> \author JGH
14! **************************************************************************************************
15MODULE xtb_ks_matrix
16 USE atomic_kind_types, ONLY: atomic_kind_type,&
17 get_atomic_kind
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: dbcsr_add,&
20 dbcsr_copy,&
21 dbcsr_multiply,&
22 dbcsr_p_type,&
23 dbcsr_type
24 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
25 USE cp_log_handling, ONLY: cp_get_default_logger,&
26 cp_logger_get_default_io_unit,&
27 cp_logger_type
28 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
29 cp_print_key_unit_nr
30 USE efield_tb_methods, ONLY: efield_tb_matrix
31 USE input_section_types, ONLY: section_vals_get_subs_vals,&
32 section_vals_type
33 USE kinds, ONLY: dp
34 USE message_passing, ONLY: mp_para_env_type
35 USE mulliken, ONLY: ao_charges
36 USE particle_types, ONLY: particle_type
37 USE qs_charge_mixing, ONLY: charge_mixing
38 USE qs_energy_types, ONLY: qs_energy_type
39 USE qs_environment_types, ONLY: get_qs_env,&
40 qs_environment_type
41 USE qs_kind_types, ONLY: get_qs_kind,&
42 get_qs_kind_set,&
43 qs_kind_type
44 USE qs_ks_types, ONLY: qs_ks_env_type
45 USE qs_mo_types, ONLY: get_mo_set,&
46 mo_set_type
47 USE qs_rho_types, ONLY: qs_rho_get,&
48 qs_rho_type
49 USE qs_scf_types, ONLY: qs_scf_env_type
50 USE xtb_coulomb, ONLY: build_xtb_coulomb
51 USE xtb_types, ONLY: get_xtb_atom_param,&
52 xtb_atom_type
53#include "./base/base_uses.f90"
54
55 IMPLICIT NONE
56
57 PRIVATE
58
59 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_ks_matrix'
60
61 PUBLIC :: build_xtb_ks_matrix
62
63CONTAINS
64
65! **************************************************************************************************
66!> \brief ...
67!> \param qs_env ...
68!> \param calculate_forces ...
69!> \param just_energy ...
70!> \param ext_ks_matrix ...
71! **************************************************************************************************
72 SUBROUTINE build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
73 TYPE(qs_environment_type), POINTER :: qs_env
74 LOGICAL, INTENT(in) :: calculate_forces, just_energy
75 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
76 POINTER :: ext_ks_matrix
77
78 INTEGER :: gfn_type
79 TYPE(dft_control_type), POINTER :: dft_control
80
81 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
82 gfn_type = dft_control%qs_control%xtb_control%gfn_type
83
84 SELECT CASE (gfn_type)
85 CASE (0)
86 cpassert(.NOT. PRESENT(ext_ks_matrix))
87 CALL build_gfn0_xtb_ks_matrix(qs_env, calculate_forces, just_energy)
88 CASE (1)
89 CALL build_gfn1_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
90 CASE (2)
91 cpabort("gfn_type = 2 not yet available")
92 CASE DEFAULT
93 cpabort("Unknown gfn_type")
94 END SELECT
95
96 END SUBROUTINE build_xtb_ks_matrix
97
98! **************************************************************************************************
99!> \brief ...
100!> \param qs_env ...
101!> \param calculate_forces ...
102!> \param just_energy ...
103! **************************************************************************************************
104 SUBROUTINE build_gfn0_xtb_ks_matrix(qs_env, calculate_forces, just_energy)
105 TYPE(qs_environment_type), POINTER :: qs_env
106 LOGICAL, INTENT(in) :: calculate_forces, just_energy
107
108 CHARACTER(len=*), PARAMETER :: routinen = 'build_gfn0_xtb_ks_matrix'
109
110 INTEGER :: handle, img, iounit, ispin, natom, nimg, &
111 nspins
112 REAL(kind=dp) :: pc_ener, qmmm_el
113 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
114 TYPE(cp_logger_type), POINTER :: logger
115 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs
116 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h
117 TYPE(dbcsr_type), POINTER :: mo_coeff
118 TYPE(dft_control_type), POINTER :: dft_control
119 TYPE(mp_para_env_type), POINTER :: para_env
120 TYPE(qs_energy_type), POINTER :: energy
121 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
122 TYPE(qs_ks_env_type), POINTER :: ks_env
123 TYPE(qs_rho_type), POINTER :: rho
124 TYPE(section_vals_type), POINTER :: scf_section
125
126 CALL timeset(routinen, handle)
127
128 mark_used(calculate_forces)
129
130 NULLIFY (dft_control, logger, scf_section, ks_env, ks_matrix, rho, &
131 energy)
132 cpassert(ASSOCIATED(qs_env))
133
134 logger => cp_get_default_logger()
135 iounit = cp_logger_get_default_io_unit(logger)
136
137 CALL get_qs_env(qs_env, &
138 dft_control=dft_control, &
139 atomic_kind_set=atomic_kind_set, &
140 qs_kind_set=qs_kind_set, &
141 matrix_h_kp=matrix_h, &
142 para_env=para_env, &
143 ks_env=ks_env, &
144 matrix_ks_kp=ks_matrix, &
145 energy=energy)
146
147 energy%hartree = 0.0_dp
148 energy%qmmm_el = 0.0_dp
149
150 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
151 nspins = dft_control%nspins
152 nimg = dft_control%nimages
153 cpassert(ASSOCIATED(matrix_h))
154 cpassert(SIZE(ks_matrix) > 0)
155
156 DO ispin = 1, nspins
157 DO img = 1, nimg
158 ! copy the core matrix into the fock matrix
159 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
160 END DO
161 END DO
162
163 IF (qs_env%qmmm) THEN
164 cpabort("gfn0 QMMM NYA")
165 CALL get_qs_env(qs_env=qs_env, rho=rho, natom=natom)
166 cpassert(SIZE(ks_matrix, 2) == 1)
167 DO ispin = 1, nspins
168 ! If QM/MM sumup the 1el Hamiltonian
169 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
170 1.0_dp, 1.0_dp)
171 CALL qs_rho_get(rho, rho_ao=matrix_p1)
172 ! Compute QM/MM Energy
173 CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
174 matrix_p1(ispin)%matrix, qmmm_el)
175 energy%qmmm_el = energy%qmmm_el + qmmm_el
176 END DO
177 pc_ener = qs_env%ks_qmmm_env%pc_ener
178 energy%qmmm_el = energy%qmmm_el + pc_ener
179 END IF
180
181 energy%total = energy%core + energy%eeq + energy%efield + energy%qmmm_el + &
182 energy%repulsive + energy%dispersion + energy%kTS
183
184 iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
185 extension=".scfLog")
186 IF (iounit > 0) THEN
187 WRITE (unit=iounit, fmt="(/,(T9,A,T60,F20.10))") &
188 "Repulsive pair potential energy: ", energy%repulsive, &
189 "SRB Correction energy: ", energy%srb, &
190 "Zeroth order Hamiltonian energy: ", energy%core, &
191 "Charge equilibration energy: ", energy%eeq, &
192 "London dispersion energy: ", energy%dispersion
193 IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
194 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
195 "Correction for nonbonded interactions: ", energy%xtb_nonbonded
196 END IF
197 IF (abs(energy%efield) > 1.e-12_dp) THEN
198 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
199 "Electric field interaction energy: ", energy%efield
200 END IF
201 IF (qs_env%qmmm) THEN
202 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
203 "QM/MM Electrostatic energy: ", energy%qmmm_el
204 END IF
205 END IF
206 CALL cp_print_key_finished_output(iounit, logger, scf_section, &
207 "PRINT%DETAILED_ENERGY")
208 ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C
209 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
210 cpassert(SIZE(ks_matrix, 2) == 1)
211 block
212 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
213 CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
214 DO ispin = 1, SIZE(mo_derivs)
215 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
216 cpassert(mo_array(ispin)%use_mo_coeff_b)
217 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
218 0.0_dp, mo_derivs(ispin)%matrix)
219 END DO
220 END block
221 END IF
222
223 CALL timestop(handle)
224
225 END SUBROUTINE build_gfn0_xtb_ks_matrix
226
227! **************************************************************************************************
228!> \brief ...
229!> \param qs_env ...
230!> \param calculate_forces ...
231!> \param just_energy ...
232!> \param ext_ks_matrix ...
233! **************************************************************************************************
234 SUBROUTINE build_gfn1_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
235 TYPE(qs_environment_type), POINTER :: qs_env
236 LOGICAL, INTENT(in) :: calculate_forces, just_energy
237 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
238 POINTER :: ext_ks_matrix
239
240 CHARACTER(len=*), PARAMETER :: routinen = 'build_gfn1_xtb_ks_matrix'
241
242 INTEGER :: atom_a, handle, iatom, ikind, img, &
243 iounit, is, ispin, na, natom, natorb, &
244 nimg, nkind, ns, nsgf, nspins
245 INTEGER, DIMENSION(25) :: lao
246 INTEGER, DIMENSION(5) :: occ
247 LOGICAL :: do_efield, pass_check
248 REAL(kind=dp) :: achrg, chmax, pc_ener, qmmm_el
249 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge
250 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges
251 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
252 TYPE(cp_logger_type), POINTER :: logger
253 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs, p_matrix
254 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
255 TYPE(dbcsr_type), POINTER :: mo_coeff, s_matrix
256 TYPE(dft_control_type), POINTER :: dft_control
257 TYPE(mp_para_env_type), POINTER :: para_env
258 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
259 TYPE(qs_energy_type), POINTER :: energy
260 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
261 TYPE(qs_ks_env_type), POINTER :: ks_env
262 TYPE(qs_rho_type), POINTER :: rho
263 TYPE(qs_scf_env_type), POINTER :: scf_env
264 TYPE(section_vals_type), POINTER :: scf_section
265 TYPE(xtb_atom_type), POINTER :: xtb_kind
266
267 CALL timeset(routinen, handle)
268
269 NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
270 ks_matrix, rho, energy)
271 cpassert(ASSOCIATED(qs_env))
272
273 logger => cp_get_default_logger()
274 iounit = cp_logger_get_default_io_unit(logger)
275
276 CALL get_qs_env(qs_env, &
277 dft_control=dft_control, &
278 atomic_kind_set=atomic_kind_set, &
279 qs_kind_set=qs_kind_set, &
280 matrix_h_kp=matrix_h, &
281 para_env=para_env, &
282 ks_env=ks_env, &
283 matrix_ks_kp=ks_matrix, &
284 rho=rho, &
285 energy=energy)
286
287 IF (PRESENT(ext_ks_matrix)) THEN
288 ! remap pointer to allow for non-kpoint external ks matrix
289 ! ext_ks_matrix is used in linear response code
290 ns = SIZE(ext_ks_matrix)
291 ks_matrix(1:ns, 1:1) => ext_ks_matrix(1:ns)
292 END IF
293
294 energy%hartree = 0.0_dp
295 energy%qmmm_el = 0.0_dp
296 energy%efield = 0.0_dp
297
298 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
299 nspins = dft_control%nspins
300 nimg = dft_control%nimages
301 cpassert(ASSOCIATED(matrix_h))
302 cpassert(ASSOCIATED(rho))
303 cpassert(SIZE(ks_matrix) > 0)
304
305 DO ispin = 1, nspins
306 DO img = 1, nimg
307 ! copy the core matrix into the fock matrix
308 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
309 END DO
310 END DO
311
312 IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. &
313 dft_control%apply_efield_field) THEN
314 do_efield = .true.
315 ELSE
316 do_efield = .false.
317 END IF
318
319 IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN
320 ! Mulliken charges
321 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, matrix_s_kp=matrix_s)
322 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
323 natom = SIZE(particle_set)
324 ALLOCATE (mcharge(natom), charges(natom, 5))
325 charges = 0.0_dp
326 nkind = SIZE(atomic_kind_set)
327 CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf)
328 ALLOCATE (aocg(nsgf, natom))
329 aocg = 0.0_dp
330 IF (nimg > 1) THEN
331 CALL ao_charges(matrix_p, matrix_s, aocg, para_env)
332 ELSE
333 p_matrix => matrix_p(:, 1)
334 s_matrix => matrix_s(1, 1)%matrix
335 CALL ao_charges(p_matrix, s_matrix, aocg, para_env)
336 END IF
337 DO ikind = 1, nkind
338 CALL get_atomic_kind(atomic_kind_set(ikind), natom=na)
339 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
340 CALL get_xtb_atom_param(xtb_kind, natorb=natorb, lao=lao, occupation=occ)
341 DO iatom = 1, na
342 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
343 charges(atom_a, :) = real(occ(:), kind=dp)
344 DO is = 1, natorb
345 ns = lao(is) + 1
346 charges(atom_a, ns) = charges(atom_a, ns) - aocg(is, atom_a)
347 END DO
348 END DO
349 END DO
350 DEALLOCATE (aocg)
351 ! charge mixing
352 IF (dft_control%qs_control%do_ls_scf) THEN
353 !
354 ELSE
355 CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
356 CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
357 charges, para_env, scf_env%iter_count, &
358 scc_mixer=dft_control%qs_control%xtb_control%tblite_scc_mixer, &
359 tblite_mixer_iterations= &
360 dft_control%qs_control%xtb_control%tblite_mixer_iterations, &
361 tblite_mixer_damping=dft_control%qs_control%xtb_control%tblite_mixer_damping, &
362 tblite_mixer_memory=dft_control%qs_control%xtb_control%tblite_mixer_memory, &
363 tblite_mixer_omega0=dft_control%qs_control%xtb_control%tblite_mixer_omega0, &
364 tblite_mixer_min_weight= &
365 dft_control%qs_control%xtb_control%tblite_mixer_min_weight, &
366 tblite_mixer_max_weight= &
367 dft_control%qs_control%xtb_control%tblite_mixer_max_weight, &
368 tblite_mixer_weight_factor= &
369 dft_control%qs_control%xtb_control%tblite_mixer_weight_factor)
370 END IF
371
372 DO iatom = 1, natom
373 mcharge(iatom) = sum(charges(iatom, :))
374 END DO
375 END IF
376 IF (dft_control%qs_control%xtb_control%coulomb_interaction .AND. &
377 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
378 CALL build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, &
379 calculate_forces, just_energy)
380 END IF
381
382 IF (do_efield) THEN
383 CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
384 END IF
385
386 IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN
387 IF (dft_control%qs_control%xtb_control%check_atomic_charges) THEN
388 pass_check = .true.
389 DO ikind = 1, nkind
390 CALL get_atomic_kind(atomic_kind_set(ikind), natom=na)
391 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
392 CALL get_xtb_atom_param(xtb_kind, chmax=chmax)
393 DO iatom = 1, na
394 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
395 achrg = mcharge(atom_a)
396 IF (abs(achrg) > chmax) THEN
397 IF (iounit > 0) THEN
398 WRITE (iounit, "(A,A,I3,I6,A,F4.2,A,F6.2)") " Charge outside chemical range:", &
399 " Kind Atom=", ikind, atom_a, " Limit=", chmax, " Charge=", achrg
400 END IF
401 pass_check = .false.
402 END IF
403 END DO
404 END DO
405 IF (.NOT. pass_check) THEN
406 CALL cp_warn(__location__, "Atomic charges outside chemical range were detected."// &
407 " Switch-off CHECK_ATOMIC_CHARGES keyword in the &xTB section"// &
408 " if you want to force to continue the calculation.")
409 cpabort("xTB Charges")
410 END IF
411 END IF
412 END IF
413
414 IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN
415 DEALLOCATE (mcharge, charges)
416 END IF
417
418 IF (qs_env%qmmm) THEN
419 cpassert(SIZE(ks_matrix, 2) == 1)
420 DO ispin = 1, nspins
421 ! If QM/MM sumup the 1el Hamiltonian
422 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
423 1.0_dp, 1.0_dp)
424 CALL qs_rho_get(rho, rho_ao=matrix_p1)
425 ! Compute QM/MM Energy
426 CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
427 matrix_p1(ispin)%matrix, qmmm_el)
428 energy%qmmm_el = energy%qmmm_el + qmmm_el
429 END DO
430 pc_ener = qs_env%ks_qmmm_env%pc_ener
431 energy%qmmm_el = energy%qmmm_el + pc_ener
432 END IF
433
434 energy%total = energy%core + energy%repulsive + &
435 energy%hartree + energy%xtb_spinpol + energy%efield + &
436 energy%qmmm_el + energy%dispersion + energy%dftb3 + energy%kTS
437
438 iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
439 extension=".scfLog")
440 IF (iounit > 0) THEN
441 WRITE (unit=iounit, fmt="(/,(T9,A,T60,F20.10))") &
442 "Repulsive pair potential energy: ", energy%repulsive, &
443 "Zeroth order Hamiltonian energy: ", energy%core, &
444 "Charge fluctuation energy: ", energy%hartree, &
445 "London dispersion energy: ", energy%dispersion
446 IF (dft_control%qs_control%xtb_control%do_spinpol) THEN
447 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
448 "Spin polarisation correction: ", energy%xtb_spinpol
449 END IF
450 IF (dft_control%qs_control%xtb_control%xb_interaction) THEN
451 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
452 "Correction for halogen bonding: ", energy%xtb_xb_inter
453 END IF
454 IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
455 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
456 "Correction for nonbonded interactions: ", energy%xtb_nonbonded
457 END IF
458 IF (abs(energy%efield) > 1.e-12_dp) THEN
459 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
460 "Electric field interaction energy: ", energy%efield
461 END IF
462 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
463 "DFTB3 3rd Order Energy Correction ", energy%dftb3
464 IF (qs_env%qmmm) THEN
465 WRITE (unit=iounit, fmt="(T9,A,T60,F20.10)") &
466 "QM/MM Electrostatic energy: ", energy%qmmm_el
467 END IF
468 END IF
469 CALL cp_print_key_finished_output(iounit, logger, scf_section, &
470 "PRINT%DETAILED_ENERGY")
471 ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C
472 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
473 cpassert(SIZE(ks_matrix, 2) == 1)
474 block
475 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
476 CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
477 DO ispin = 1, SIZE(mo_derivs)
478 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
479 cpassert(mo_array(ispin)%use_mo_coeff_b)
480 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
481 0.0_dp, mo_derivs(ispin)%matrix)
482 END DO
483 END block
484 END IF
485
486 CALL timestop(handle)
487
488 END SUBROUTINE build_gfn1_xtb_ks_matrix
489
490END MODULE xtb_ks_matrix
mulliken::ao_charges
Definition mulliken.F:42
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_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
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_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
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
efield_tb_methods
Calculation of electric field contributions in TB.
Definition efield_tb_methods.F:12
efield_tb_methods::efield_tb_matrix
subroutine, public efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
...
Definition efield_tb_methods.F:76
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_charge_mixing
Definition qs_charge_mixing.F:9
qs_charge_mixing::charge_mixing
subroutine, public charge_mixing(mixing_method, mixing_store, charges, para_env, iter_count, scc_mixer, tblite_mixer_iterations, tblite_mixer_damping, tblite_mixer_memory, tblite_mixer_omega0, tblite_mixer_min_weight, tblite_mixer_max_weight, tblite_mixer_weight_factor)
Driver for TB SCC variable mixing, calls the requested method.
Definition qs_charge_mixing.F:71
qs_energy_types
Definition qs_energy_types.F:14
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:534
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
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:984
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
xtb_coulomb
Calculation of Coulomb contributions in xTB.
Definition xtb_coulomb.F:12
xtb_coulomb::build_xtb_coulomb
subroutine, public build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, calculate_forces, just_energy)
...
Definition xtb_coulomb.F:104
xtb_ks_matrix
Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_ks_matrix.F:15
xtb_ks_matrix::build_xtb_ks_matrix
subroutine, public build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition xtb_ks_matrix.F:73
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:203
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:750
particle_types::particle_type
Definition particle_types.F:35
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
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
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
xtb_types::xtb_atom_type
Definition xtb_types.F:42