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qs_ot_scf.F
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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! **************************************************************************************************
14MODULE qs_ot_scf
15 USE cp_array_utils, ONLY: cp_1d_r_p_type
16 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
17 cp_dbcsr_m_by_n_from_row_template
18 USE cp_fm_types, ONLY: cp_fm_type
19 USE cp_log_handling, ONLY: cp_get_default_logger,&
20 cp_logger_type
21 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
22 cp_print_key_unit_nr
23 USE dbcsr_api, ONLY: &
24 dbcsr_copy, dbcsr_dot, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, &
25 dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_type, &
26 dbcsr_type_no_symmetry
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
60CONTAINS
61
62! **************************************************************************************************
63!> \brief ...
64!> \param qs_ot_env ...
65!> \param scf_section ...
66! **************************************************************************************************
67 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 CALL timeset(routinen, handle)
79
80 logger => cp_get_default_logger()
81 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
82 extension=".log")
83
84 ! decide default settings
85 CALL qs_ot_settings_init(qs_ot_env(1)%settings)
86
87 ! use ot input new style
88 ot_section => section_vals_get_subs_vals(scf_section, "OT")
89 CALL section_vals_get(ot_section, explicit=explicit)
90
91 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 "PRINT%PROGRAM_RUN_INFO")
95
96 ! copy the ot settings type so it is identical
97 nspin = SIZE(qs_ot_env)
98 DO ispin = 2, nspin
99 qs_ot_env(ispin)%settings = qs_ot_env(1)%settings
100 END DO
101
102 CALL timestop(handle)
103
104 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 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 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: expectation_values, occupation_numbers, &
141 scaling_factor
142 TYPE(cp_logger_type), POINTER :: logger
143 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dedc_scaled
144 TYPE(dbcsr_type), POINTER :: mo_coeff
145
146 CALL timeset(routinen, handle)
147
148 NULLIFY (logger)
149 logger => cp_get_default_logger()
150
151 nspin = SIZE(mo_array)
152
153 ALLOCATE (occupation_numbers(nspin))
154 ALLOCATE (scaling_factor(nspin))
155
156 IF (qs_ot_env(1)%settings%do_ener) THEN
157 ALLOCATE (expectation_values(nspin))
158 END IF
159
160 DO ispin = 1, nspin
161 CALL get_mo_set(mo_set=mo_array(ispin), occupation_numbers=occupation_numbers(ispin)%array)
162 ALLOCATE (scaling_factor(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
163 scaling_factor(ispin)%array = 2.0_dp*occupation_numbers(ispin)%array
164 IF (qs_ot_env(1)%settings%do_ener) THEN
165 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 IF (qs_ot_env(1)%settings%do_ener) THEN
171 cpassert(qs_ot_env(1)%settings%do_rotation)
172 END IF
173 ! add_nondiag_energy requires do_ener
174 IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
175 cpassert(qs_ot_env(1)%settings%do_ener)
176 END IF
177
178 ! get a rotational force
179 IF (.NOT. energy_only) THEN
180 IF (qs_ot_env(1)%settings%do_rotation) THEN
181 DO ispin = 1, SIZE(qs_ot_env)
182 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
183 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 0.0_dp, qs_ot_env(ispin)%rot_mat_chc)
186 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_buf1, qs_ot_env(ispin)%rot_mat_chc)
187
188 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 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 IF (qs_ot_env(1)%settings%do_ener) THEN
198 DO ispin = 1, SIZE(mo_array)
199 CALL dbcsr_get_diag(qs_ot_env(ispin)%rot_mat_chc, expectation_values(ispin)%array)
200 qs_ot_env(ispin)%ener_gx = expectation_values(ispin)%array
201 CALL set_mo_occupation(mo_set=mo_array(ispin), &
202 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 IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
210 DO ispin = 1, SIZE(qs_ot_env)
211 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_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_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 ener_nondiag = 0.0_dp
223 IF (qs_ot_env(1)%settings%add_nondiag_energy) THEN
224 DO ispin = 1, SIZE(qs_ot_env)
225 ! transform \tilde H to the current basis of C (assuming non-selfconsistent H)
226 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_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_dp, qs_ot_env(ispin)%matrix_buf2)
231
232 ! subtract the current ener_x from the diagonal
233 CALL dbcsr_get_diag(qs_ot_env(ispin)%matrix_buf2, expectation_values(ispin)%array)
234 expectation_values(ispin)%array = expectation_values(ispin)%array - qs_ot_env(ispin)%ener_x
235 CALL dbcsr_set_diag(qs_ot_env(ispin)%matrix_buf2, expectation_values(ispin)%array)
236
237 ! get nondiag energy trace (D^T D)
238 CALL dbcsr_dot(qs_ot_env(ispin)%matrix_buf2, qs_ot_env(ispin)%matrix_buf2, trace)
239 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 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 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_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 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 ALLOCATE (matrix_dedc_scaled(SIZE(matrix_dedc)))
261 DO ispin = 1, SIZE(matrix_dedc)
262 ALLOCATE (matrix_dedc_scaled(ispin)%matrix)
263 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 IF (qs_ot_env(1)%settings%occupation_preconditioner) THEN
268 scaling_factor(ispin)%array = 2.0_dp
269 END IF
270 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 qs_ot_env(1)%etotal = energy + ener_nondiag
275
276 CALL ot_mini(qs_ot_env, matrix_dedc_scaled)
277
278 delta = qs_ot_env(1)%delta
279 energy_only = qs_ot_env(1)%energy_only
280
281 ! generate the orbitals using the new matrix_x
282 DO ispin = 1, SIZE(qs_ot_env)
283 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff)
284 CALL dbcsr_get_info(mo_coeff, nfullrows_total=n, nfullcols_total=k)
285 SELECT CASE (qs_ot_env(1)%settings%ot_algorithm)
286 CASE ("TOD")
287 IF (ASSOCIATED(matrix_s)) THEN
288 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_s, qs_ot_env(ispin)%matrix_x, &
289 0.0_dp, qs_ot_env(ispin)%matrix_sx)
290 ELSE
291 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_x)
292 END IF
293 CALL qs_ot_get_p(qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin))
294 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 qs_ot_env(ispin)%matrix_dx, qs_ot_env(ispin), qs_ot_env(1))
299 CASE DEFAULT
300 cpabort("Algorithm not yet implemented")
301 END SELECT
302 END DO
303
304 IF (qs_ot_env(1)%restricted) THEN
305 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 IF (qs_ot_env(1)%settings%do_ener) THEN
311 DO ispin = 1, SIZE(mo_array)
312 mo_array(ispin)%eigenvalues = qs_ot_env(ispin)%ener_x
313 CALL set_mo_occupation(mo_set=mo_array(ispin), &
314 smear=smear)
315 END DO
316 END IF
317
318 ! cleanup
319 DO ispin = 1, SIZE(scaling_factor)
320 DEALLOCATE (scaling_factor(ispin)%array)
321 END DO
322 DEALLOCATE (scaling_factor)
323 IF (qs_ot_env(1)%settings%do_ener) THEN
324 DO ispin = 1, SIZE(expectation_values)
325 DEALLOCATE (expectation_values(ispin)%array)
326 END DO
327 DEALLOCATE (expectation_values)
328 END IF
329 DEALLOCATE (occupation_numbers)
330 DO ispin = 1, SIZE(matrix_dedc_scaled)
331 CALL dbcsr_release(matrix_dedc_scaled(ispin)%matrix)
332 DEALLOCATE (matrix_dedc_scaled(ispin)%matrix)
333 END DO
334 DEALLOCATE (matrix_dedc_scaled)
335
336 CALL timestop(handle)
337
338 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 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 CALL timeset(routinen, handle)
367
368 DO ispin = 1, SIZE(mo_array)
369 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) THEN
370 cpabort("Shouldn't get there")
371 ! we do ot then copy fm to dbcsr
372 ! allocate that somewhere else ! fm -> dbcsr
373 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 sym=dbcsr_type_no_symmetry)
377 END IF
378 END DO
379
380 ! *** set a history for broyden
381 DO ispin = 1, SIZE(qs_ot_env)
382 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 nspin = SIZE(qs_ot_env)
389
390 DO ispin = 1, nspin
391
392 NULLIFY (mo_coeff)
393 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff, mo_coeff=mo_coeff_fm)
394 CALL copy_fm_to_dbcsr(mo_coeff_fm, mo_coeff) !fm -> dbcsr
395
396 CALL dbcsr_get_info(mo_coeff, nfullrows_total=n, nfullcols_total=k)
397
398 ! allocate
399 CALL qs_ot_allocate(qs_ot_env(ispin), matrix_ks, mo_coeff_fm%matrix_struct)
400
401 ! set c0,sc0
402 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_c0, mo_coeff)
403 IF (ASSOCIATED(matrix_s)) THEN
404 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_s, qs_ot_env(ispin)%matrix_c0, &
405 0.0_dp, qs_ot_env(ispin)%matrix_sc0)
406 ELSE
407 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sc0, qs_ot_env(ispin)%matrix_c0)
408 END IF
409
410 ! init
411 CALL qs_ot_init(qs_ot_env(ispin))
412
413 ! set x
414 CALL dbcsr_set(qs_ot_env(ispin)%matrix_x, 0.0_dp)
415 CALL dbcsr_set(qs_ot_env(ispin)%matrix_sx, 0.0_dp)
416
417 IF (qs_ot_env(ispin)%settings%do_rotation) THEN
418 CALL dbcsr_set(qs_ot_env(ispin)%rot_mat_x, 0.0_dp)
419 END IF
420
421 IF (qs_ot_env(ispin)%settings%do_ener) THEN
422 is_equal = SIZE(qs_ot_env(ispin)%ener_x) == SIZE(mo_array(ispin)%eigenvalues)
423 cpassert(is_equal)
424 qs_ot_env(ispin)%ener_x = mo_array(ispin)%eigenvalues
425 END IF
426
427 SELECT CASE (qs_ot_env(1)%settings%ot_algorithm)
428 CASE ("TOD")
429 ! get c
430 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 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_x, qs_ot_env(ispin)%matrix_c0)
433 CALL dbcsr_copy(qs_ot_env(ispin)%matrix_sx, qs_ot_env(ispin)%matrix_sc0)
434 CASE DEFAULT
435 cpabort("Algorithm not yet implemented")
436 END SELECT
437
438 END DO
439 CALL timestop(handle)
440 END SUBROUTINE ot_scf_init
441
442! **************************************************************************************************
443!> \brief ...
444!> \param qs_ot_env ...
445! **************************************************************************************************
446 SUBROUTINE ot_scf_destroy(qs_ot_env)
447
448 TYPE(qs_ot_type) :: qs_ot_env
449
450 CALL qs_ot_destroy(qs_ot_env)
451
452 END SUBROUTINE ot_scf_destroy
453
454END MODULE qs_ot_scf
455
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym, data_type)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:1156
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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:803
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:1013
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:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::mo_set_restrict
subroutine, public mo_set_restrict(mo_array, convert_dbcsr)
make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
Definition qs_mo_types.F:315
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:397
qs_ot_minimizer
orbital transformations
Definition qs_ot_minimizer.F:14
qs_ot_minimizer::ot_mini
subroutine, public ot_mini(qs_ot_env, matrix_hc)
...
Definition qs_ot_minimizer.F:63
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section)
...
Definition qs_ot_scf.F:68
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
...
Definition qs_ot_scf.F:352
qs_ot_scf::ot_scf_mini
subroutine, public ot_scf_mini(mo_array, matrix_dedc, smear, matrix_s, energy, energy_only, delta, qs_ot_env)
...
Definition qs_ot_scf.F:126
qs_ot_scf::ot_scf_destroy
subroutine, public ot_scf_destroy(qs_ot_env)
...
Definition qs_ot_scf.F:447
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_init
subroutine, public qs_ot_init(qs_ot_env)
...
Definition qs_ot_types.F:254
qs_ot_types::qs_ot_allocate
subroutine, public qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
...
Definition qs_ot_types.F:303
qs_ot_types::qs_ot_settings_init
subroutine, public qs_ot_settings_init(settings)
sets default values for the settings type
Definition qs_ot_types.F:215
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
...
Definition qs_ot_types.F:636
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:733
qs_ot
orbital transformations
Definition qs_ot.F:15
qs_ot::qs_ot_get_p
subroutine, public qs_ot_get_p(matrix_x, matrix_sx, qs_ot_env)
...
Definition qs_ot.F:752
qs_ot::qs_ot_get_orbitals
subroutine, public qs_ot_get_orbitals(matrix_c, matrix_x, qs_ot_env)
...
Definition qs_ot.F:1018
qs_ot::qs_ot_get_orbitals_ref
subroutine, public qs_ot_get_orbitals_ref(matrix_c, matrix_s, matrix_x, matrix_sx, matrix_gx_old, matrix_dx, qs_ot_env, qs_ot_env1)
...
Definition qs_ot.F:515
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:126
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:101
scf_control_types::smear_type
contains the parameters needed by a scf run
Definition scf_control_types.F:90