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 basic functionality for using ot in the scf routines.
10 : !> \par History
11 : !> 01.2003 : Joost VandeVondele : adapted for LSD
12 : !> \author Joost VandeVondele (25.08.2002)
13 : ! **************************************************************************************************
14 : MODULE qs_ot_scf
15 : USE cp_array_utils, ONLY: cp_1d_r_p_type
16 : USE cp_dbcsr_api, ONLY: &
17 : dbcsr_copy, dbcsr_dot, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, &
18 : dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_type, &
19 : dbcsr_type_no_symmetry
20 : USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
21 : cp_dbcsr_m_by_n_from_row_template
22 : USE cp_fm_types, ONLY: cp_fm_type
23 : USE cp_log_handling, ONLY: cp_get_default_logger,&
24 : cp_logger_type
25 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
26 : cp_print_key_unit_nr
27 : USE input_section_types, ONLY: section_vals_get,&
28 : section_vals_get_subs_vals,&
29 : section_vals_type
30 : USE kinds, ONLY: dp
31 : USE qs_mo_occupation, ONLY: set_mo_occupation
32 : USE qs_mo_types, ONLY: get_mo_set,&
33 : mo_set_restrict,&
34 : mo_set_type
35 : USE qs_ot, ONLY: qs_ot_get_orbitals,&
36 : qs_ot_get_orbitals_ref,&
37 : qs_ot_get_p
38 : USE qs_ot_minimizer, ONLY: ot_mini
39 : USE qs_ot_types, ONLY: ot_readwrite_input,&
40 : qs_ot_allocate,&
41 : qs_ot_destroy,&
42 : qs_ot_init,&
43 : qs_ot_settings_init,&
44 : qs_ot_type
45 : USE scf_control_types, ONLY: smear_type
46 : #include "./base/base_uses.f90"
47 :
48 : IMPLICIT NONE
49 :
50 : PRIVATE
51 :
52 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ot_scf'
53 : ! *** Public subroutines ***
54 :
55 : PUBLIC :: ot_scf_init
56 : PUBLIC :: ot_scf_mini
57 : PUBLIC :: ot_scf_destroy
58 : PUBLIC :: ot_scf_read_input
59 :
60 : CONTAINS
61 :
62 : ! **************************************************************************************************
63 : !> \brief ...
64 : !> \param qs_ot_env ...
65 : !> \param scf_section ...
66 : ! **************************************************************************************************
67 13148 : SUBROUTINE ot_scf_read_input(qs_ot_env, scf_section)
68 : TYPE(qs_ot_type), DIMENSION(:), POINTER :: qs_ot_env
69 : TYPE(section_vals_type), POINTER :: scf_section
70 :
71 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_scf_read_input'
72 :
73 : INTEGER :: handle, ispin, nspin, output_unit
74 : LOGICAL :: explicit
75 : TYPE(cp_logger_type), POINTER :: logger
76 : TYPE(section_vals_type), POINTER :: ot_section
77 :
78 6574 : CALL timeset(routineN, handle)
79 :
80 6574 : logger => cp_get_default_logger()
81 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
82 6574 : extension=".log")
83 :
84 : ! decide default settings
85 6574 : CALL qs_ot_settings_init(qs_ot_env(1)%settings)
86 :
87 : ! use ot input new style
88 6574 : ot_section => section_vals_get_subs_vals(scf_section, "OT")
89 6574 : CALL section_vals_get(ot_section, explicit=explicit)
90 :
91 6574 : CALL ot_readwrite_input(qs_ot_env(1)%settings, ot_section, output_unit)
92 :
93 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
94 6574 : "PRINT%PROGRAM_RUN_INFO")
95 :
96 : ! copy the ot settings type so it is identical
97 6574 : nspin = SIZE(qs_ot_env)
98 7837 : DO ispin = 2, nspin
99 7837 : qs_ot_env(ispin)%settings = qs_ot_env(1)%settings
100 : END DO
101 :
102 6574 : CALL timestop(handle)
103 :
104 6574 : END SUBROUTINE ot_scf_read_input
105 : ! **************************************************************************************************
106 : !
107 : ! performs the actual minimisation, needs only limited info
108 : ! updated for restricted calculations
109 : ! matrix_dedc is the derivative of the energy with respect to the orbitals (except for a factor 2*fi)
110 : ! a null pointer for matrix_s implies that matrix_s is the unit matrix
111 : !
112 : !
113 : ! **************************************************************************************************
114 : !> \brief ...
115 : !> \param mo_array ...
116 : !> \param matrix_dedc ...
117 : !> \param smear ...
118 : !> \param matrix_s ...
119 : !> \param energy ...
120 : !> \param energy_only ...
121 : !> \param delta ...
122 : !> \param qs_ot_env ...
123 : ! **************************************************************************************************
124 62196 : SUBROUTINE ot_scf_mini(mo_array, matrix_dedc, smear, matrix_s, energy, &
125 : energy_only, delta, qs_ot_env)
126 :
127 : TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
128 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dedc
129 : TYPE(smear_type), POINTER :: smear
130 : TYPE(dbcsr_type), POINTER :: matrix_s
131 : REAL(KIND=dp) :: energy
132 : LOGICAL, INTENT(INOUT) :: energy_only
133 : REAL(KIND=dp) :: delta
134 : TYPE(qs_ot_type), DIMENSION(:), POINTER :: qs_ot_env
135 :
136 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_scf_mini'
137 :
138 : INTEGER :: handle, ispin, k, n, nspin
139 : REAL(KIND=dp) :: ener_nondiag, trace
140 62196 : TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: expectation_values, occupation_numbers, &
141 62196 : scaling_factor
142 : TYPE(cp_logger_type), POINTER :: logger
143 62196 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dedc_scaled
144 : TYPE(dbcsr_type), POINTER :: mo_coeff
145 :
146 62196 : CALL timeset(routineN, handle)
147 :
148 62196 : NULLIFY (logger)
149 62196 : logger => cp_get_default_logger()
150 :
151 62196 : nspin = SIZE(mo_array)
152 :
153 259268 : ALLOCATE (occupation_numbers(nspin))
154 197072 : ALLOCATE (scaling_factor(nspin))
155 :
156 62196 : IF (qs_ot_env(1)%settings%do_ener) THEN
157 0 : ALLOCATE (expectation_values(nspin))
158 : END IF
159 :
160 134876 : DO ispin = 1, nspin
161 72680 : CALL get_mo_set(mo_set=mo_array(ispin), occupation_numbers=occupation_numbers(ispin)%array)
162 217468 : ALLOCATE (scaling_factor(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
163 847840 : scaling_factor(ispin)%array = 2.0_dp*occupation_numbers(ispin)%array
164 134876 : IF (qs_ot_env(1)%settings%do_ener) THEN
165 0 : ALLOCATE (expectation_values(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
166 : END IF
167 : END DO
168 :
169 : ! optimizing orbital energies somehow implies non-equivalent orbitals
170 62196 : IF (qs_ot_env(1)%settings%do_ener) THEN
171 0 : CPASSERT(qs_ot_env(1)%settings%do_rotation)
172 : END IF
173 : ! add_nondiag_energy requires do_ener
174 62196 : IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
175 0 : CPASSERT(qs_ot_env(1)%settings%do_ener)
176 : END IF
177 :
178 : ! get a rotational force
179 62196 : IF (.NOT. energy_only) THEN
180 51803 : IF (qs_ot_env(1)%settings%do_rotation) THEN
181 2724 : DO ispin = 1, SIZE(qs_ot_env)
182 1388 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
183 1388 : CALL dbcsr_get_info(mo_coeff, nfullrows_total=n, nfullcols_total=k)
184 : CALL dbcsr_multiply('T', 'N', 1.0_dp, mo_coeff, matrix_dedc(ispin)%matrix, &
185 1388 : 0.0_dp, qs_ot_env(ispin)%rot_mat_chc)
186 1388 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_buf1, qs_ot_env(ispin)%rot_mat_chc)
187 :
188 1388 : CALL dbcsr_scale_by_vector(qs_ot_env(ispin)%matrix_buf1, alpha=scaling_factor(ispin)%array, side='right')
189 : ! create the derivative of the energy wrt to rot_mat_u
190 : CALL dbcsr_multiply('N', 'N', 1.0_dp, qs_ot_env(ispin)%rot_mat_u, qs_ot_env(ispin)%matrix_buf1, &
191 4112 : 0.0_dp, qs_ot_env(ispin)%rot_mat_dedu)
192 : END DO
193 :
194 : ! here we construct the derivative of the free energy with respect to the evals
195 : ! (note that this requires the diagonal elements of chc)
196 : ! the mo occupations should in principle remain unaltered
197 1336 : IF (qs_ot_env(1)%settings%do_ener) THEN
198 0 : DO ispin = 1, SIZE(mo_array)
199 0 : CALL dbcsr_get_diag(qs_ot_env(ispin)%rot_mat_chc, expectation_values(ispin)%array)
200 0 : qs_ot_env(ispin)%ener_gx = expectation_values(ispin)%array
201 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
202 0 : smear=smear, eval_deriv=qs_ot_env(ispin)%ener_gx)
203 : END DO
204 : END IF
205 :
206 : ! chc only needs to be stored in u independent form if we require add_nondiag_energy,
207 : ! which will use it in non-selfconsistent form for e.g. the linesearch
208 : ! transform C^T H C -> U C^T H C U ^ T
209 1336 : IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
210 0 : DO ispin = 1, SIZE(qs_ot_env)
211 0 : CALL dbcsr_get_info(qs_ot_env(ispin)%rot_mat_u, nfullcols_total=k)
212 : CALL dbcsr_multiply('N', 'N', 1.0_dp, qs_ot_env(ispin)%rot_mat_u, qs_ot_env(ispin)%rot_mat_chc, &
213 0 : 0.0_dp, qs_ot_env(ispin)%matrix_buf1)
214 : CALL dbcsr_multiply('N', 'T', 1.0_dp, qs_ot_env(ispin)%matrix_buf1, qs_ot_env(ispin)%rot_mat_u, &
215 0 : 0.0_dp, qs_ot_env(ispin)%rot_mat_chc)
216 : END DO
217 : END IF
218 : END IF
219 : END IF
220 :
221 : ! evaluate non-diagonal energy contribution
222 62196 : ener_nondiag = 0.0_dp
223 62196 : IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
224 0 : DO ispin = 1, SIZE(qs_ot_env)
225 : ! transform \tilde H to the current basis of C (assuming non-selfconsistent H)
226 0 : CALL dbcsr_get_info(qs_ot_env(ispin)%rot_mat_u, nfullcols_total=k)
227 : CALL dbcsr_multiply('T', 'N', 1.0_dp, qs_ot_env(ispin)%rot_mat_u, qs_ot_env(ispin)%rot_mat_chc, &
228 0 : 0.0_dp, qs_ot_env(ispin)%matrix_buf1)
229 : CALL dbcsr_multiply('N', 'N', 1.0_dp, qs_ot_env(ispin)%matrix_buf1, qs_ot_env(ispin)%rot_mat_u, &
230 0 : 0.0_dp, qs_ot_env(ispin)%matrix_buf2)
231 :
232 : ! subtract the current ener_x from the diagonal
233 0 : CALL dbcsr_get_diag(qs_ot_env(ispin)%matrix_buf2, expectation_values(ispin)%array)
234 0 : expectation_values(ispin)%array = expectation_values(ispin)%array - qs_ot_env(ispin)%ener_x
235 0 : CALL dbcsr_set_diag(qs_ot_env(ispin)%matrix_buf2, expectation_values(ispin)%array)
236 :
237 : ! get nondiag energy trace (D^T D)
238 0 : CALL dbcsr_dot(qs_ot_env(ispin)%matrix_buf2, qs_ot_env(ispin)%matrix_buf2, trace)
239 0 : ener_nondiag = ener_nondiag + 0.5_dp*qs_ot_env(1)%settings%nondiag_energy_strength*trace
240 :
241 : ! get gradient (again ignoring dependencies of H)
242 0 : IF (.NOT. energy_only) THEN
243 : ! first for the ener_x (-2*(diag(C^T H C)-ener_x))
244 : qs_ot_env(ispin)%ener_gx = qs_ot_env(ispin)%ener_gx - &
245 0 : qs_ot_env(1)%settings%nondiag_energy_strength*expectation_values(ispin)%array
246 :
247 : ! next for the rot_mat_u derivative (2 * k * \tilde H U D)
248 : CALL dbcsr_multiply('N', 'N', 1.0_dp, qs_ot_env(ispin)%rot_mat_chc, qs_ot_env(ispin)%rot_mat_u, &
249 0 : 0.0_dp, qs_ot_env(ispin)%matrix_buf1)
250 : CALL dbcsr_multiply('N', 'N', 2.0_dp*qs_ot_env(1)%settings%nondiag_energy_strength, &
251 : qs_ot_env(ispin)%matrix_buf1, qs_ot_env(ispin)%matrix_buf2, &
252 0 : 1.0_dp, qs_ot_env(ispin)%rot_mat_dedu)
253 : END IF
254 : END DO
255 : END IF
256 :
257 : ! this is kind of a hack so far (costly memory wise), we locally recreate the scaled matrix_hc, and
258 : ! use it in the following, eventually, as occupations numbers get more integrated, it should become possible
259 : ! to remove this.
260 258630 : ALLOCATE (matrix_dedc_scaled(SIZE(matrix_dedc)))
261 134238 : DO ispin = 1, SIZE(matrix_dedc)
262 72042 : ALLOCATE (matrix_dedc_scaled(ispin)%matrix)
263 72042 : CALL dbcsr_copy(matrix_dedc_scaled(ispin)%matrix, matrix_dedc(ispin)%matrix)
264 :
265 : ! as a preconditioner, one might want to scale only with a constant, not with f(i)
266 : ! for the convergence criterion, maybe take it back out
267 72042 : IF (qs_ot_env(1)%settings%occupation_preconditioner) THEN
268 0 : scaling_factor(ispin)%array = 2.0_dp
269 : END IF
270 134238 : CALL dbcsr_scale_by_vector(matrix_dedc_scaled(ispin)%matrix, alpha=scaling_factor(ispin)%array, side='right')
271 : END DO
272 :
273 : ! notice we use qs_ot_env(1) for driving all output and the minimization in case of LSD
274 62196 : qs_ot_env(1)%etotal = energy + ener_nondiag
275 :
276 62196 : CALL ot_mini(qs_ot_env, matrix_dedc_scaled)
277 :
278 62196 : delta = qs_ot_env(1)%delta
279 62196 : energy_only = qs_ot_env(1)%energy_only
280 :
281 : ! generate the orbitals using the new matrix_x
282 134238 : DO ispin = 1, SIZE(qs_ot_env)
283 72042 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
284 72042 : CALL dbcsr_get_info(mo_coeff, nfullrows_total=n, nfullcols_total=k)
285 134238 : SELECT CASE (qs_ot_env(1)%settings%ot_algorithm)
286 : CASE ("TOD")
287 67670 : IF (ASSOCIATED(matrix_s)) THEN
288 : CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_s, qs_ot_env(ispin)%matrix_x, &
289 50360 : 0.0_dp, qs_ot_env(ispin)%matrix_sx)
290 : ELSE
291 17310 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_x)
292 : END IF
293 67670 : CALL qs_ot_get_p(qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin))
294 67670 : CALL qs_ot_get_orbitals(mo_coeff, qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin))
295 : CASE ("REF")
296 : CALL qs_ot_get_orbitals_ref(mo_coeff, matrix_s, qs_ot_env(ispin)%matrix_x, &
297 : qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_gx_old, &
298 4372 : qs_ot_env(ispin)%matrix_dx, qs_ot_env(ispin), qs_ot_env(1))
299 : CASE DEFAULT
300 72042 : CPABORT("Algorithm not yet implemented")
301 : END SELECT
302 : END DO
303 :
304 62196 : IF (qs_ot_env(1)%restricted) THEN
305 638 : CALL mo_set_restrict(mo_array, convert_dbcsr=.TRUE.)
306 : END IF
307 : !
308 : ! obtain the new set of OT eigenvalues and set the occupations accordingly
309 : !
310 62196 : IF (qs_ot_env(1)%settings%do_ener) THEN
311 0 : DO ispin = 1, SIZE(mo_array)
312 0 : mo_array(ispin)%eigenvalues = qs_ot_env(ispin)%ener_x
313 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
314 0 : smear=smear)
315 : END DO
316 : END IF
317 :
318 : ! cleanup
319 134876 : DO ispin = 1, SIZE(scaling_factor)
320 134876 : DEALLOCATE (scaling_factor(ispin)%array)
321 : END DO
322 62196 : DEALLOCATE (scaling_factor)
323 62196 : IF (qs_ot_env(1)%settings%do_ener) THEN
324 0 : DO ispin = 1, SIZE(expectation_values)
325 0 : DEALLOCATE (expectation_values(ispin)%array)
326 : END DO
327 0 : DEALLOCATE (expectation_values)
328 : END IF
329 62196 : DEALLOCATE (occupation_numbers)
330 134238 : DO ispin = 1, SIZE(matrix_dedc_scaled)
331 72042 : CALL dbcsr_release(matrix_dedc_scaled(ispin)%matrix)
332 134238 : DEALLOCATE (matrix_dedc_scaled(ispin)%matrix)
333 : END DO
334 62196 : DEALLOCATE (matrix_dedc_scaled)
335 :
336 62196 : CALL timestop(handle)
337 :
338 124392 : END SUBROUTINE ot_scf_mini
339 : !
340 : ! initialises qs_ot_env so that mo_coeff is the current point
341 : ! and that the mimizization can be started.
342 : !
343 : ! **************************************************************************************************
344 : !> \brief ...
345 : !> \param mo_array ...
346 : !> \param matrix_s ...
347 : !> \param qs_ot_env ...
348 : !> \param matrix_ks ...
349 : !> \param broyden_adaptive_sigma ...
350 : ! **************************************************************************************************
351 6574 : SUBROUTINE ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
352 :
353 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
354 : TYPE(dbcsr_type), POINTER :: matrix_s
355 : TYPE(qs_ot_type), DIMENSION(:), POINTER :: qs_ot_env
356 : TYPE(dbcsr_type), POINTER :: matrix_ks
357 : REAL(KIND=dp) :: broyden_adaptive_sigma
358 :
359 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_scf_init'
360 :
361 : INTEGER :: handle, ispin, k, n, nspin
362 : LOGICAL :: is_equal
363 : TYPE(cp_fm_type), POINTER :: mo_coeff_fm
364 : TYPE(dbcsr_type), POINTER :: mo_coeff
365 :
366 6574 : CALL timeset(routineN, handle)
367 :
368 14503 : DO ispin = 1, SIZE(mo_array)
369 14503 : IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) THEN
370 0 : CPABORT("Shouldn't get there")
371 : ! we do ot then copy fm to dbcsr
372 : ! allocate that somewhere else ! fm -> dbcsr
373 0 : CALL dbcsr_init_p(mo_array(ispin)%mo_coeff_b)
374 : CALL cp_dbcsr_m_by_n_from_row_template(mo_array(ispin)%mo_coeff_b, template=matrix_ks, &
375 : n=mo_array(ispin)%nmo, &
376 0 : sym=dbcsr_type_no_symmetry)
377 : END IF
378 : END DO
379 :
380 : ! *** set a history for broyden
381 14411 : DO ispin = 1, SIZE(qs_ot_env)
382 14411 : qs_ot_env(ispin)%broyden_adaptive_sigma = broyden_adaptive_sigma
383 : END DO
384 :
385 : ! **** SCP
386 : ! **** SCP
387 : ! adapted for work with the restricted keyword
388 6574 : nspin = SIZE(qs_ot_env)
389 :
390 14411 : DO ispin = 1, nspin
391 :
392 7837 : NULLIFY (mo_coeff)
393 7837 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff, mo_coeff=mo_coeff_fm)
394 7837 : CALL copy_fm_to_dbcsr(mo_coeff_fm, mo_coeff) !fm -> dbcsr
395 :
396 7837 : CALL dbcsr_get_info(mo_coeff, nfullrows_total=n, nfullcols_total=k)
397 :
398 : ! allocate
399 7837 : CALL qs_ot_allocate(qs_ot_env(ispin), matrix_ks, mo_coeff_fm%matrix_struct)
400 :
401 : ! set c0,sc0
402 7837 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_c0, mo_coeff)
403 7837 : IF (ASSOCIATED(matrix_s)) THEN
404 : CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_s, qs_ot_env(ispin)%matrix_c0, &
405 6627 : 0.0_dp, qs_ot_env(ispin)%matrix_sc0)
406 : ELSE
407 1210 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sc0, qs_ot_env(ispin)%matrix_c0)
408 : END IF
409 :
410 : ! init
411 7837 : CALL qs_ot_init(qs_ot_env(ispin))
412 :
413 : ! set x
414 7837 : CALL dbcsr_set(qs_ot_env(ispin)%matrix_x, 0.0_dp)
415 7837 : CALL dbcsr_set(qs_ot_env(ispin)%matrix_sx, 0.0_dp)
416 :
417 7837 : IF (qs_ot_env(ispin)%settings%do_rotation) THEN
418 224 : CALL dbcsr_set(qs_ot_env(ispin)%rot_mat_x, 0.0_dp)
419 : END IF
420 :
421 7837 : IF (qs_ot_env(ispin)%settings%do_ener) THEN
422 0 : is_equal = SIZE(qs_ot_env(ispin)%ener_x) == SIZE(mo_array(ispin)%eigenvalues)
423 0 : CPASSERT(is_equal)
424 0 : qs_ot_env(ispin)%ener_x = mo_array(ispin)%eigenvalues
425 : END IF
426 :
427 14411 : SELECT CASE (qs_ot_env(1)%settings%ot_algorithm)
428 : CASE ("TOD")
429 : ! get c
430 6761 : CALL qs_ot_get_p(qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin))
431 : CASE ("REF")
432 1076 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin)%matrix_c0)
433 1076 : CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_sc0)
434 : CASE DEFAULT
435 7837 : CPABORT("Algorithm not yet implemented")
436 : END SELECT
437 :
438 : END DO
439 6574 : CALL timestop(handle)
440 6574 : END SUBROUTINE ot_scf_init
441 :
442 : ! **************************************************************************************************
443 : !> \brief ...
444 : !> \param qs_ot_env ...
445 : ! **************************************************************************************************
446 7837 : SUBROUTINE ot_scf_destroy(qs_ot_env)
447 :
448 : TYPE(qs_ot_type) :: qs_ot_env
449 :
450 7837 : CALL qs_ot_destroy(qs_ot_env)
451 :
452 7837 : END SUBROUTINE ot_scf_destroy
453 :
454 : END MODULE qs_ot_scf
455 :
|
