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qs_cdft_scf_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
10!> \par History
11!> - Separated some routines from qs_scf (03.2018) [Nico Holmberg]
12!> \author Nico Holmberg (03.2018)
13! **************************************************************************************************
14MODULE qs_cdft_scf_utils
15 USE cp_control_types, ONLY: dft_control_type
16 USE cp_files, ONLY: close_file,&
17 get_unit_number,&
18 open_file
19 USE cp_log_handling, ONLY: cp_logger_create,&
20 cp_logger_type,&
21 cp_to_string
22 USE input_constants, ONLY: &
23 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
24 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
25 jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, jacobian_fd2, &
26 jacobian_fd2_backward, outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
27 outer_scf_optimizer_newton_ls
28 USE kinds, ONLY: default_path_length,&
29 dp
30 USE mathlib, ONLY: invert_matrix
31 USE message_passing, ONLY: mp_para_env_type
32 USE qs_environment_types, ONLY: get_qs_env,&
33 qs_environment_type
34 USE qs_scf_types, ONLY: qs_scf_env_type
35 USE scf_control_types, ONLY: scf_control_type
36#include "./base/base_uses.f90"
37
38 IMPLICIT NONE
39
40 PRIVATE
41
42 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_cdft_scf_utils'
43
44 PUBLIC :: prepare_jacobian_stencil, build_diagonal_jacobian, &
45 restart_inverse_jacobian, print_inverse_jacobian, &
46 create_tmp_logger, initialize_inverse_jacobian
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief Prepares the finite difference stencil for computing the Jacobian. The constraints
52!> are re-evaluated by perturbing each constraint.
53!> \param qs_env the qs_env where to build the Jacobian
54!> \param output_unit the output unit number
55!> \param nwork the number of perturbations to take in the negative direction
56!> \param pwork the number of perturbations to take in the positive direction
57!> \param coeff list of coefficients that determine how to sum up the various perturbations
58!> \param step_multiplier list of values that determine how large steps to take for each perturbatio
59!> \param dh total length of the interval to use for computing the finite difference derivatives
60!> \par History
61!> 03.2018 created [Nico Holmberg]
62! **************************************************************************************************
63 SUBROUTINE prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, &
64 coeff, step_multiplier, dh)
65 TYPE(qs_environment_type), POINTER :: qs_env
66 INTEGER :: output_unit, nwork, pwork
67 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, step_multiplier, dh
68
69 CHARACTER(len=15) :: fmt_code
70 INTEGER :: ivar
71 TYPE(dft_control_type), POINTER :: dft_control
72 TYPE(qs_scf_env_type), POINTER :: scf_env
73 TYPE(scf_control_type), POINTER :: scf_control
74
75 NULLIFY (scf_env, scf_control, dft_control)
76
77 cpassert(ASSOCIATED(qs_env))
78 CALL get_qs_env(qs_env, scf_env=scf_env, &
79 scf_control=scf_control, &
80 dft_control=dft_control)
81
82 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= 1 .AND. &
83 SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= SIZE(scf_env%outer_scf%variables, 1)) THEN
84 CALL cp_abort(__location__, &
85 cp_to_string(SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step))// &
86 " values passed to keyword JACOBIAN_STEP, expected 1 or "// &
87 cp_to_string(SIZE(scf_env%outer_scf%variables, 1)))
88 END IF
89
90 ALLOCATE (dh(SIZE(scf_env%outer_scf%variables, 1)))
91 IF (SIZE(dh) /= SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step)) THEN
92 DO ivar = 1, SIZE(dh)
93 dh(ivar) = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
94 END DO
95 ELSE
96 dh(:) = scf_control%outer_scf%cdft_opt_control%jacobian_step
97 END IF
98
99 SELECT CASE (scf_control%outer_scf%cdft_opt_control%jacobian_type)
100 CASE DEFAULT
101 CALL cp_abort(__location__, &
102 "Unknown Jacobian type: "// &
103 cp_to_string(scf_control%outer_scf%cdft_opt_control%jacobian_type))
104 CASE (jacobian_fd1)
105 ! f'(x0) = [ f(x0+h) - f(x0) ] / h
106 nwork = 0
107 pwork = 1
108 ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
109 coeff(nwork) = -1.0_dp
110 coeff(pwork) = 1.0_dp
111 step_multiplier = 1.0_dp
112 CASE (jacobian_fd1_backward)
113 ! f'(x0) = [ f(x0) - f(x0-h) ] / h
114 nwork = -1
115 pwork = 0
116 ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
117 coeff(nwork) = -1.0_dp
118 coeff(pwork) = 1.0_dp
119 step_multiplier = -1.0_dp
120 CASE (jacobian_fd2)
121 ! f'(x0) = [ -f(x0+2h) + 4f(x0+h) - 3f(x0) ] / 2h
122 nwork = 0
123 pwork = 2
124 ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
125 coeff(0) = -3.0_dp
126 coeff(1) = 4.0_dp
127 coeff(2) = -1.0_dp
128 step_multiplier(0) = 0.0_dp
129 step_multiplier(1) = 1.0_dp
130 step_multiplier(2) = 2.0_dp
131 dh(:) = 2.0_dp*dh(:)
132 CASE (jacobian_fd2_backward)
133 ! f'(x0) = [ 3f(x0) - 4f(x0-h) + f(x0-2h) ] / 2h
134 nwork = -2
135 pwork = 0
136 ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
137 coeff(0) = 3.0_dp
138 coeff(-1) = -4.0_dp
139 coeff(-2) = 1.0_dp
140 step_multiplier(0) = 0.0_dp
141 step_multiplier(-1) = -1.0_dp
142 step_multiplier(-2) = -2.0_dp
143 dh(:) = 2.0_dp*dh(:)
144 CASE (jacobian_fd1_central)
145 ! f'(x0) = [ f(x0+h) - f(x0-h) ] / 2h
146 nwork = -1
147 pwork = 1
148 ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
149 coeff(0) = 0.0_dp
150 coeff(nwork) = -1.0_dp
151 coeff(pwork) = 1.0_dp
152 step_multiplier(0) = 0.0_dp
153 step_multiplier(nwork) = -1.0_dp
154 step_multiplier(pwork) = 1.0_dp
155 dh(:) = 2.0_dp*dh(:)
156 END SELECT
157 ! Print some info
158 IF (output_unit > 0) THEN
159 WRITE (output_unit, fmt="(/,A)") &
160 " ================================== JACOBIAN CALCULATION ================================="
161 WRITE (output_unit, fmt="(A)") &
162 " Evaluating inverse Jacobian using finite differences"
163 WRITE (output_unit, '(A,I10,A,I10)') &
164 " Energy evaluation: ", dft_control%qs_control%cdft_control%ienergy, &
165 ", CDFT SCF iteration: ", scf_env%outer_scf%iter_count
166 SELECT CASE (scf_control%outer_scf%cdft_opt_control%jacobian_type)
167 CASE (jacobian_fd1)
168 WRITE (output_unit, '(A)') " Type : First order forward difference"
169 CASE (jacobian_fd1_backward)
170 WRITE (output_unit, '(A)') " Type : First order backward difference"
171 CASE (jacobian_fd2)
172 WRITE (output_unit, '(A)') " Type : Second order forward difference"
173 CASE (jacobian_fd2_backward)
174 WRITE (output_unit, '(A)') " Type : Second order backward difference"
175 CASE (jacobian_fd1_central)
176 WRITE (output_unit, '(A)') " Type : First order central difference"
177 CASE DEFAULT
178 CALL cp_abort(__location__, "Unknown Jacobian type: "// &
179 cp_to_string(scf_control%outer_scf%cdft_opt_control%jacobian_type))
180 END SELECT
181 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
182 WRITE (output_unit, '(A,ES12.4)') " Step size : ", scf_control%outer_scf%cdft_opt_control%jacobian_step
183 ELSE
184 WRITE (output_unit, '(A,ES12.4,A)') &
185 " Step sizes : ", scf_control%outer_scf%cdft_opt_control%jacobian_step(1), ' (constraint 1)'
186 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) < 10) THEN
187 fmt_code = '(ES34.4,A,I2,A)'
188 ELSE
189 fmt_code = '(ES34.4,A,I3,A)'
190 END IF
191 DO ivar = 2, SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step)
192 WRITE (output_unit, fmt_code) scf_control%outer_scf%cdft_opt_control%jacobian_step(ivar), " (constraint", ivar, ")"
193 END DO
194 END IF
195 END IF
196
197 END SUBROUTINE prepare_jacobian_stencil
198! **************************************************************************************************
199!> \brief Builds a strictly diagonal inverse Jacobian from MD/SCF history.
200!> \param qs_env the qs_environment_type where to compute the Jacobian
201!> \param used_history flag that determines if history was actually used to prepare the Jacobian
202!> \par History
203!> 03.2018 created [Nico Holmberg]
204! **************************************************************************************************
205 SUBROUTINE build_diagonal_jacobian(qs_env, used_history)
206 TYPE(qs_environment_type), POINTER :: qs_env
207 LOGICAL :: used_history
208
209 INTEGER :: i, ihistory, nvar, outer_scf_ihistory
210 LOGICAL :: use_md_history
211 REAL(kind=dp) :: inv_error
212 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
213 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, inv_jacobian, &
214 variable_history
215 TYPE(qs_scf_env_type), POINTER :: scf_env
216 TYPE(scf_control_type), POINTER :: scf_control
217
218 NULLIFY (scf_control, scf_env)
219
220 CALL get_qs_env(qs_env, scf_env=scf_env, &
221 scf_control=scf_control, &
222 outer_scf_ihistory=outer_scf_ihistory)
223 ihistory = scf_env%outer_scf%iter_count
224
225 IF (outer_scf_ihistory >= 3 .AND. .NOT. used_history) THEN
226 ! First, lets try using the history from previous energy evaluations
227 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
228 variable_history=variable_history)
229 nvar = SIZE(scf_env%outer_scf%variables, 1)
230 use_md_history = .true.
231 ! Check that none of the history values are identical in which case we should try something different
232 DO i = 1, nvar
233 IF (abs(variable_history(i, 2) - variable_history(i, 1)) < 1.0e-12_dp) THEN
234 use_md_history = .false.
235 END IF
236 END DO
237 IF (use_md_history) THEN
238 ALLOCATE (jacobian(nvar, nvar))
239 DO i = 1, nvar
240 jacobian(i, i) = (gradient_history(i, 2) - gradient_history(i, 1))/ &
241 (variable_history(i, 2) - variable_history(i, 1))
242 END DO
243 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
244 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
245 END IF
246 inv_jacobian => scf_env%outer_scf%inv_jacobian
247 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
248 DEALLOCATE (jacobian)
249 ! Mark that an inverse Jacobian was just built and the next outer_loop_optimize should not perform
250 ! a Broyden update of it
251 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
252 ! Mark that the MD history has been used and should not be reused anymore on this energy evaluation
253 used_history = .true.
254 END IF
255 END IF
256 IF (ihistory >= 2 .AND. .NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
257 ! Next, try history from current SCF procedure
258 nvar = SIZE(scf_env%outer_scf%variables, 1)
259 IF (SIZE(scf_env%outer_scf%gradient, 2) < 3) THEN
260 CALL cp_abort(__location__, &
261 "Keyword EXTRAPOLATION_ORDER in section OUTER_SCF must be greater than or equal "// &
262 "to 3 for optimizers that build the Jacobian from SCF history.")
263 END IF
264 ALLOCATE (jacobian(nvar, nvar))
265 DO i = 1, nvar
266 jacobian(i, i) = (scf_env%outer_scf%gradient(i, ihistory) - scf_env%outer_scf%gradient(i, ihistory - 1))/ &
267 (scf_env%outer_scf%variables(i, ihistory) - scf_env%outer_scf%variables(i, ihistory - 1))
268 END DO
269 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
270 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
271 END IF
272 inv_jacobian => scf_env%outer_scf%inv_jacobian
273 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
274 DEALLOCATE (jacobian)
275 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
276 ELSE
277 ! No history => will fall back to SD optimizer in outer_loop_optimize
278 END IF
279
280 END SUBROUTINE build_diagonal_jacobian
281
282! **************************************************************************************************
283!> \brief Restarts the finite difference inverse Jacobian.
284!> \param qs_env the qs_environment_type where to compute the Jacobian
285!> \par History
286!> 03.2018 created [Nico Holmberg]
287! **************************************************************************************************
288 SUBROUTINE restart_inverse_jacobian(qs_env)
289 TYPE(qs_environment_type), POINTER :: qs_env
290
291 INTEGER :: i, iwork, j, nvar
292 REAL(kind=dp), DIMENSION(:, :), POINTER :: inv_jacobian
293 TYPE(qs_scf_env_type), POINTER :: scf_env
294 TYPE(scf_control_type), POINTER :: scf_control
295
296 NULLIFY (scf_env, scf_control)
297 cpassert(ASSOCIATED(qs_env))
298 CALL get_qs_env(qs_env, scf_env=scf_env, scf_control=scf_control)
299
300 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control%jacobian_vector))
301 nvar = SIZE(scf_env%outer_scf%variables, 1)
302 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_vector) /= nvar**2) THEN
303 CALL cp_abort(__location__, &
304 "Too many or too few values defined for restarting inverse Jacobian.")
305 END IF
306 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
307 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
308 END IF
309 inv_jacobian => scf_env%outer_scf%inv_jacobian
310 iwork = 1
311 DO i = 1, nvar
312 DO j = 1, nvar
313 inv_jacobian(i, j) = scf_control%outer_scf%cdft_opt_control%jacobian_vector(iwork)
314 iwork = iwork + 1
315 END DO
316 END DO
317 DEALLOCATE (scf_control%outer_scf%cdft_opt_control%jacobian_vector)
318 scf_control%outer_scf%cdft_opt_control%jacobian_restart = .false.
319 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
320 scf_env%outer_scf%deallocate_jacobian = .false.
321
322 END SUBROUTINE restart_inverse_jacobian
323
324! **************************************************************************************************
325!> \brief Prints the finite difference inverse Jacobian to file
326!> \param logger the default IO logger
327!> \param inv_jacobian the inverse Jacobian matrix
328!> \param iter_count the iteration number
329!> \par History
330!> 03.2018 created [Nico Holmberg]
331! **************************************************************************************************
332 SUBROUTINE print_inverse_jacobian(logger, inv_jacobian, iter_count)
333 TYPE(cp_logger_type), POINTER :: logger
334 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
335 POINTER :: inv_jacobian
336 INTEGER :: iter_count
337
338 CHARACTER(len=default_path_length) :: project_name
339 INTEGER :: i, j, lp, nvar, output_unit
340
341 nvar = SIZE(inv_jacobian, 1)
342 output_unit = get_unit_number()
343 project_name = logger%iter_info%project_name
344 lp = len_trim(project_name)
345 project_name(lp + 1:len(project_name)) = ".inverseJacobian"
346 CALL open_file(file_name=project_name, file_status="UNKNOWN", &
347 file_action="WRITE", file_position="APPEND", &
348 unit_number=output_unit)
349 WRITE (output_unit, fmt="(/,A)") "Inverse Jacobian matrix in row major order"
350 WRITE (output_unit, fmt="(A,I10)") "Iteration: ", iter_count
351 DO i = 1, nvar
352 DO j = 1, nvar
353 WRITE (output_unit, *) inv_jacobian(i, j)
354 END DO
355 END DO
356 CALL close_file(unit_number=output_unit)
357
358 END SUBROUTINE print_inverse_jacobian
359
360! **************************************************************************************************
361!> \brief Creates a temporary logger for redirecting output to a new file
362!> \param para_env the para_env
363!> \param project_name the project basename
364!> \param suffix the suffix
365!> \param output_unit the default unit number for the newly created temporary logger
366!> \param tmp_logger pointer to the newly created temporary logger
367!> \par History
368!> 03.2018 created [Nico Holmberg]
369! **************************************************************************************************
370 SUBROUTINE create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
371 TYPE(mp_para_env_type), POINTER :: para_env
372 CHARACTER(len=*) :: project_name, suffix
373 INTEGER, INTENT(OUT) :: output_unit
374 TYPE(cp_logger_type), INTENT(OUT), POINTER :: tmp_logger
375
376 INTEGER :: lp
377
378 IF (para_env%is_source()) THEN
379 lp = len_trim(project_name)
380 project_name(lp + 1:len(project_name)) = suffix
381 CALL open_file(file_name=project_name, file_status="UNKNOWN", &
382 file_action="WRITE", file_position="APPEND", &
383 unit_number=output_unit)
384 ELSE
385 output_unit = -1
386 END IF
387 CALL cp_logger_create(tmp_logger, &
388 para_env=para_env, &
389 default_global_unit_nr=output_unit, &
390 close_global_unit_on_dealloc=.false.)
391
392 END SUBROUTINE create_tmp_logger
393
394! **************************************************************************************************
395!> \brief Checks if the inverse Jacobian should be calculated and initializes the calculation
396!> \param scf_control the scf_control that holds the Jacobian settings
397!> \param scf_env the scf_env that holds the CDFT iteration information
398!> \param explicit_jacobian flag that determines if the finite difference Jacobian is needed
399!> \param should_build flag that determines if the Jacobian should be built
400!> \param used_history flag that determines if SCF history has been used to build a Jacobian
401!> \par History
402!> 03.2018 created [Nico Holmberg]
403! **************************************************************************************************
404 SUBROUTINE initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, &
405 should_build, used_history)
406 TYPE(scf_control_type), POINTER :: scf_control
407 TYPE(qs_scf_env_type), POINTER :: scf_env
408 LOGICAL :: explicit_jacobian, should_build, &
409 used_history
410
411 cpassert(ASSOCIATED(scf_control))
412 cpassert(ASSOCIATED(scf_env))
413
414 SELECT CASE (scf_control%outer_scf%optimizer)
415 CASE DEFAULT
416 cpabort("Noncompatible optimizer requested.")
417 CASE (outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls)
418 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
419 scf_control%outer_scf%cdft_opt_control%build_jacobian = .true.
420 explicit_jacobian = .true.
421 CASE (outer_scf_optimizer_broyden)
422 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
423 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
424 CASE (broyden_type_1, broyden_type_2, broyden_type_1_ls, broyden_type_2_ls)
425 scf_control%outer_scf%cdft_opt_control%build_jacobian = .true.
426 explicit_jacobian = .false.
427 CASE (broyden_type_1_explicit, broyden_type_2_explicit, broyden_type_1_explicit_ls, broyden_type_2_explicit_ls)
428 scf_control%outer_scf%cdft_opt_control%build_jacobian = .true.
429 explicit_jacobian = .true.
430 END SELECT
431 END SELECT
432 IF (scf_control%outer_scf%cdft_opt_control%build_jacobian) THEN
433 ! Reset counter
434 IF (scf_env%outer_scf%iter_count == 1) scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
435 ! Check if an old Jacobian can be reused avoiding a rebuild
436 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
437 ! Rebuild if number of previous energy evaluations exceeds limit
438 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
439 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. .NOT. used_history .AND. &
440 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) THEN
441 should_build = .true.
442 ! Zero the corresponding counters
443 scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
444 ! Rebuild if number of previous SCF iterations exceeds limit (on this energy eval)
445 ELSE IF (scf_control%outer_scf%cdft_opt_control%ijacobian(1) >= &
446 scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) .AND. &
447 scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) > 0) THEN
448 should_build = .true.
449 ! Zero the corresponding counter
450 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
451 END IF
452 IF (should_build) DEALLOCATE (scf_env%outer_scf%inv_jacobian)
453 ELSE
454 should_build = .true.
455 ! Zero the counter
456 scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
457 END IF
458 END IF
459
460 END SUBROUTINE initialize_inverse_jacobian
461
462END MODULE qs_cdft_scf_utils
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
mathlib::invert_matrix
Definition mathlib.F:74
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_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::get_unit_number
integer function, public get_unit_number(file_name)
Returns the first logical unit that is not preconnected.
Definition cp_files.F:240
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
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_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::jacobian_fd1_central
integer, parameter, public jacobian_fd1_central
Definition input_constants.F:793
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:783
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:783
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:783
input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:793
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:783
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:773
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:783
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:783
input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:793
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:783
input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:793
input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:793
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:773
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:773
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:783
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:206
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:333
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:371
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:289
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:406
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_control_types::dft_control_type
Definition cp_control_types.F:758
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:99
scf_control_types::scf_control_type
Definition scf_control_types.F:132