Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types for all cayley transformation methods
10 : !> \par History
11 : !> 2011.06 created [Rustam Z Khaliullin]
12 : !> \author Rustam Z Khaliullin
13 : ! **************************************************************************************************
14 : MODULE ct_types
15 : USE cp_blacs_env, ONLY: cp_blacs_env_type
16 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
17 : dbcsr_release,&
18 : dbcsr_type
19 : USE input_constants, ONLY: cg_polak_ribiere,&
20 : tensor_orthogonal
21 : USE kinds, ONLY: dp
22 : USE message_passing, ONLY: mp_para_env_type
23 : #include "./base/base_uses.f90"
24 :
25 : IMPLICIT NONE
26 :
27 : PRIVATE
28 :
29 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ct_types'
30 :
31 : ! Public types
32 : PUBLIC :: ct_step_env_type
33 :
34 : ! Public subroutines
35 : PUBLIC :: ct_step_env_init, ct_step_env_set, ct_step_env_get, ct_step_env_clean
36 :
37 : TYPE ct_step_env_type
38 :
39 : ! this type contains options for cayley transformation routines
40 :
41 : ! use orbitals or projectors?
42 : LOGICAL :: use_occ_orbs = .FALSE., use_virt_orbs = .FALSE.
43 : LOGICAL :: occ_orbs_orthogonal = .FALSE., virt_orbs_orthogonal = .FALSE.
44 : ! tensor properties of matrix indeces:
45 : ! tensor_up_down, tensor_orthogonal
46 : INTEGER :: tensor_type = 0
47 : ! neglect the quadratic term in riccati equations?
48 : LOGICAL :: neglect_quadratic_term = .FALSE.
49 : ! what kind of output do we produce?
50 : LOGICAL :: update_p = .FALSE., update_q = .FALSE., calculate_energy_corr = .FALSE.
51 : ! variety of conjugate gradient
52 : INTEGER :: conjugator = 0
53 :
54 : ! type of preconditioner
55 : LOGICAL :: pp_preconditioner_full = .FALSE., &
56 : qq_preconditioner_full = .FALSE.
57 :
58 : REAL(KIND=dp) :: eps_convergence = 0.0_dp
59 : REAL(KIND=dp) :: eps_filter = 0.0_dp
60 : INTEGER :: max_iter = 0
61 : !INTEGER :: nspins
62 : LOGICAL :: converged = .FALSE.
63 : INTEGER :: order_lanczos = 0
64 : REAL(KIND=dp) :: eps_lancsoz = 0.0_dp
65 : INTEGER :: max_iter_lanczos = 0
66 :
67 : REAL(KIND=dp) :: energy_correction = 0.0_dp
68 :
69 : !SPIN!!! ! metric matrices for covariant to contravariant transformations
70 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: p_index_up=>NULL()
71 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: p_index_down=>NULL()
72 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: q_index_up=>NULL()
73 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: q_index_down=>NULL()
74 : !SPIN!!!
75 : !SPIN!!! ! kohn-sham, covariant-covariant representation
76 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_ks=>NULL()
77 : !SPIN!!! ! density, contravariant-contravariant representation
78 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_p=>NULL()
79 : !SPIN!!! ! occ orbitals, contravariant-covariant representation
80 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_t=>NULL()
81 : !SPIN!!! ! virt orbitals, contravariant-covariant representation
82 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_v=>NULL()
83 : !SPIN!!!
84 : !SPIN!!! ! to avoid building Occ-by-N and Virt-vy-N matrices inside
85 : !SPIN!!! ! the ct routines get them from the external code
86 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_qp_template=>NULL()
87 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_pq_template=>NULL()
88 : !SPIN!!!
89 : !SPIN!!! ! single excitation amplitudes
90 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_x
91 : !SPIN!!! ! residuals
92 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_res
93 :
94 : ! metric matrices for covariant to contravariant transformations
95 : TYPE(dbcsr_type), POINTER :: p_index_up => NULL()
96 : TYPE(dbcsr_type), POINTER :: p_index_down => NULL()
97 : TYPE(dbcsr_type), POINTER :: q_index_up => NULL()
98 : TYPE(dbcsr_type), POINTER :: q_index_down => NULL()
99 :
100 : ! kohn-sham, covariant-covariant representation
101 : TYPE(dbcsr_type), POINTER :: matrix_ks => NULL()
102 : ! density, contravariant-contravariant representation
103 : TYPE(dbcsr_type), POINTER :: matrix_p => NULL()
104 : ! occ orbitals, contravariant-covariant representation
105 : TYPE(dbcsr_type), POINTER :: matrix_t => NULL()
106 : ! virt orbitals, contravariant-covariant representation
107 : TYPE(dbcsr_type), POINTER :: matrix_v => NULL()
108 :
109 : ! to avoid building Occ-by-N and Virt-vy-N matrices inside
110 : ! the ct routines get them from the external code
111 : TYPE(dbcsr_type), POINTER :: matrix_qp_template => NULL()
112 : TYPE(dbcsr_type), POINTER :: matrix_pq_template => NULL()
113 :
114 : ! guess for single excitation amplitudes
115 : ! it is used exclusively as a guess, not modified
116 : ! it should be given in the up_down representation
117 : TYPE(dbcsr_type), POINTER :: matrix_x_guess => NULL()
118 :
119 : ! single excitation amplitudes
120 : TYPE(dbcsr_type) :: matrix_x
121 : ! residuals
122 : TYPE(dbcsr_type) :: matrix_res
123 :
124 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
125 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
126 :
127 : END TYPE
128 :
129 : CONTAINS
130 :
131 : ! **************************************************************************************************
132 : !> \brief ...
133 : !> \param env ...
134 : ! **************************************************************************************************
135 0 : SUBROUTINE ct_step_env_init(env)
136 :
137 : TYPE(ct_step_env_type) :: env
138 :
139 0 : env%use_occ_orbs = .TRUE.
140 0 : env%use_virt_orbs = .FALSE.
141 0 : env%occ_orbs_orthogonal = .FALSE.
142 0 : env%virt_orbs_orthogonal = .FALSE.
143 0 : env%tensor_type = tensor_orthogonal
144 0 : env%neglect_quadratic_term = .FALSE.
145 0 : env%calculate_energy_corr = .TRUE.
146 0 : env%update_p = .FALSE.
147 0 : env%update_q = .FALSE.
148 0 : env%pp_preconditioner_full = .TRUE.
149 0 : env%qq_preconditioner_full = .FALSE.
150 :
151 0 : env%eps_convergence = 1.0E-8_dp
152 0 : env%eps_filter = 1.0E-8_dp
153 0 : env%max_iter = 400
154 0 : env%order_lanczos = 3
155 0 : env%eps_lancsoz = 1.0E-4_dp
156 0 : env%max_iter_lanczos = 40
157 : !env%nspins = -1
158 0 : env%converged = .FALSE.
159 0 : env%conjugator = cg_polak_ribiere
160 :
161 0 : NULLIFY (env%p_index_up)
162 0 : NULLIFY (env%p_index_down)
163 0 : NULLIFY (env%q_index_up)
164 0 : NULLIFY (env%q_index_down)
165 :
166 0 : NULLIFY (env%matrix_ks)
167 0 : NULLIFY (env%matrix_p)
168 0 : NULLIFY (env%matrix_t)
169 0 : NULLIFY (env%matrix_v)
170 0 : NULLIFY (env%matrix_x_guess)
171 0 : NULLIFY (env%matrix_qp_template)
172 0 : NULLIFY (env%matrix_pq_template)
173 :
174 : !RZK-warning read_parameters_from_input
175 :
176 0 : END SUBROUTINE ct_step_env_init
177 :
178 : ! **************************************************************************************************
179 : !> \brief ...
180 : !> \param env ...
181 : !> \param use_occ_orbs ...
182 : !> \param use_virt_orbs ...
183 : !> \param tensor_type ...
184 : !> \param occ_orbs_orthogonal ...
185 : !> \param virt_orbs_orthogonal ...
186 : !> \param neglect_quadratic_term ...
187 : !> \param update_p ...
188 : !> \param update_q ...
189 : !> \param eps_convergence ...
190 : !> \param eps_filter ...
191 : !> \param max_iter ...
192 : !> \param p_index_up ...
193 : !> \param p_index_down ...
194 : !> \param q_index_up ...
195 : !> \param q_index_down ...
196 : !> \param matrix_ks ...
197 : !> \param matrix_p ...
198 : !> \param matrix_qp_template ...
199 : !> \param matrix_pq_template ...
200 : !> \param matrix_t ...
201 : !> \param matrix_v ...
202 : !> \param copy_matrix_x ...
203 : !> \param energy_correction ...
204 : !> \param calculate_energy_corr ...
205 : !> \param converged ...
206 : !> \param qq_preconditioner_full ...
207 : !> \param pp_preconditioner_full ...
208 : ! **************************************************************************************************
209 0 : SUBROUTINE ct_step_env_get(env, use_occ_orbs, use_virt_orbs, tensor_type, &
210 : occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, &
211 : update_p, update_q, eps_convergence, eps_filter, max_iter, &
212 : p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, &
213 : matrix_qp_template, matrix_pq_template, &
214 : matrix_t, matrix_v, copy_matrix_x, energy_correction, calculate_energy_corr, &
215 : converged, qq_preconditioner_full, pp_preconditioner_full)
216 :
217 : TYPE(ct_step_env_type) :: env
218 : LOGICAL, OPTIONAL :: use_occ_orbs, use_virt_orbs
219 : INTEGER, OPTIONAL :: tensor_type
220 : LOGICAL, OPTIONAL :: occ_orbs_orthogonal, &
221 : virt_orbs_orthogonal, &
222 : neglect_quadratic_term, update_p, &
223 : update_q
224 : REAL(KIND=dp), OPTIONAL :: eps_convergence, eps_filter
225 : INTEGER, OPTIONAL :: max_iter
226 : TYPE(dbcsr_type), OPTIONAL, POINTER :: p_index_up, p_index_down, q_index_up, q_index_down, &
227 : matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v
228 : TYPE(dbcsr_type), OPTIONAL :: copy_matrix_x
229 : REAL(KIND=dp), OPTIONAL :: energy_correction
230 : LOGICAL, OPTIONAL :: calculate_energy_corr, converged, &
231 : qq_preconditioner_full, &
232 : pp_preconditioner_full
233 :
234 : !INTEGER , OPTIONAL :: nspins
235 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: p_index_up
236 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: p_index_down
237 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: q_index_up
238 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: q_index_down
239 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_ks
240 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_p
241 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_t
242 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_v
243 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_qp_template
244 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_pq_template
245 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL :: matrix_x
246 : !SPIN!!!
247 : !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), OPTIONAL :: copy_matrix_x
248 : !INTEGER :: ispin
249 :
250 0 : IF (PRESENT(use_occ_orbs)) use_occ_orbs = env%use_occ_orbs
251 0 : IF (PRESENT(use_virt_orbs)) use_virt_orbs = env%use_virt_orbs
252 0 : IF (PRESENT(occ_orbs_orthogonal)) occ_orbs_orthogonal = &
253 0 : env%occ_orbs_orthogonal
254 0 : IF (PRESENT(virt_orbs_orthogonal)) virt_orbs_orthogonal = &
255 0 : env%virt_orbs_orthogonal
256 0 : IF (PRESENT(tensor_type)) tensor_type = env%tensor_type
257 0 : IF (PRESENT(neglect_quadratic_term)) neglect_quadratic_term = &
258 0 : env%neglect_quadratic_term
259 0 : IF (PRESENT(calculate_energy_corr)) calculate_energy_corr = &
260 0 : env%calculate_energy_corr
261 0 : IF (PRESENT(update_p)) update_p = env%update_p
262 0 : IF (PRESENT(update_q)) update_q = env%update_q
263 0 : IF (PRESENT(pp_preconditioner_full)) pp_preconditioner_full = &
264 0 : env%pp_preconditioner_full
265 0 : IF (PRESENT(qq_preconditioner_full)) qq_preconditioner_full = &
266 0 : env%qq_preconditioner_full
267 0 : IF (PRESENT(eps_convergence)) eps_convergence = env%eps_convergence
268 0 : IF (PRESENT(eps_filter)) eps_filter = env%eps_filter
269 0 : IF (PRESENT(max_iter)) max_iter = env%max_iter
270 : !IF (PRESENT(nspins)) nspins = env%nspins
271 0 : IF (PRESENT(matrix_ks)) matrix_ks => env%matrix_ks
272 0 : IF (PRESENT(matrix_p)) matrix_p => env%matrix_p
273 0 : IF (PRESENT(matrix_t)) matrix_t => env%matrix_t
274 0 : IF (PRESENT(matrix_v)) matrix_v => env%matrix_v
275 0 : IF (PRESENT(matrix_qp_template)) matrix_qp_template => &
276 0 : env%matrix_qp_template
277 0 : IF (PRESENT(matrix_pq_template)) matrix_pq_template => &
278 0 : env%matrix_pq_template
279 0 : IF (PRESENT(p_index_up)) p_index_up => env%p_index_up
280 0 : IF (PRESENT(q_index_up)) q_index_up => env%q_index_up
281 0 : IF (PRESENT(p_index_down)) p_index_down => env%p_index_down
282 0 : IF (PRESENT(q_index_down)) q_index_down => env%q_index_down
283 0 : IF (PRESENT(copy_matrix_x)) THEN
284 : !DO ispin=1,env%nspins
285 : !CALL dbcsr_copy(copy_matrix_x(ispin),env%matrix_x(ispin))
286 0 : CALL dbcsr_copy(copy_matrix_x, env%matrix_x)
287 : !ENDDO
288 : END IF
289 : !IF (PRESENT(matrix_x)) matrix_x => env%matrix_x
290 0 : IF (PRESENT(energy_correction)) energy_correction = env%energy_correction
291 0 : IF (PRESENT(converged)) converged = env%converged
292 :
293 0 : END SUBROUTINE ct_step_env_get
294 :
295 : ! **************************************************************************************************
296 : !> \brief ...
297 : !> \param env ...
298 : !> \param para_env ...
299 : !> \param blacs_env ...
300 : !> \param use_occ_orbs ...
301 : !> \param use_virt_orbs ...
302 : !> \param tensor_type ...
303 : !> \param occ_orbs_orthogonal ...
304 : !> \param virt_orbs_orthogonal ...
305 : !> \param neglect_quadratic_term ...
306 : !> \param update_p ...
307 : !> \param update_q ...
308 : !> \param eps_convergence ...
309 : !> \param eps_filter ...
310 : !> \param max_iter ...
311 : !> \param p_index_up ...
312 : !> \param p_index_down ...
313 : !> \param q_index_up ...
314 : !> \param q_index_down ...
315 : !> \param matrix_ks ...
316 : !> \param matrix_p ...
317 : !> \param matrix_qp_template ...
318 : !> \param matrix_pq_template ...
319 : !> \param matrix_t ...
320 : !> \param matrix_v ...
321 : !> \param matrix_x_guess ...
322 : !> \param calculate_energy_corr ...
323 : !> \param conjugator ...
324 : !> \param qq_preconditioner_full ...
325 : !> \param pp_preconditioner_full ...
326 : ! **************************************************************************************************
327 0 : SUBROUTINE ct_step_env_set(env, para_env, blacs_env, use_occ_orbs, &
328 : use_virt_orbs, tensor_type, &
329 : occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, &
330 : update_p, update_q, eps_convergence, eps_filter, max_iter, &
331 : p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, &
332 : matrix_qp_template, matrix_pq_template, &
333 : matrix_t, matrix_v, matrix_x_guess, calculate_energy_corr, conjugator, &
334 : qq_preconditioner_full, pp_preconditioner_full)
335 :
336 : TYPE(ct_step_env_type) :: env
337 : TYPE(mp_para_env_type), POINTER :: para_env
338 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
339 : LOGICAL, OPTIONAL :: use_occ_orbs, use_virt_orbs
340 : INTEGER, OPTIONAL :: tensor_type
341 : LOGICAL, OPTIONAL :: occ_orbs_orthogonal, &
342 : virt_orbs_orthogonal, &
343 : neglect_quadratic_term, update_p, &
344 : update_q
345 : REAL(KIND=dp), OPTIONAL :: eps_convergence, eps_filter
346 : INTEGER, OPTIONAL :: max_iter
347 : TYPE(dbcsr_type), OPTIONAL, TARGET :: p_index_up, p_index_down, q_index_up, q_index_down, &
348 : matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, &
349 : matrix_x_guess
350 : LOGICAL, OPTIONAL :: calculate_energy_corr
351 : INTEGER, OPTIONAL :: conjugator
352 : LOGICAL, OPTIONAL :: qq_preconditioner_full, &
353 : pp_preconditioner_full
354 :
355 : !INTEGER , OPTIONAL :: nspins
356 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: p_index_up
357 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: p_index_down
358 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: q_index_up
359 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: q_index_down
360 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_ks
361 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_p
362 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_t
363 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_v
364 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_qp_template
365 : !SPIN!!! TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL :: matrix_pq_template
366 : ! set para_env and blacs_env which are needed to operate with full matrices
367 : ! it would be nice to have everything with cp_dbcsr matrices, well maybe later
368 :
369 0 : env%para_env => para_env
370 0 : env%blacs_env => blacs_env
371 :
372 0 : IF (PRESENT(use_occ_orbs)) env%use_occ_orbs = use_occ_orbs
373 0 : IF (PRESENT(use_virt_orbs)) env%use_virt_orbs = use_virt_orbs
374 0 : IF (PRESENT(occ_orbs_orthogonal)) env%occ_orbs_orthogonal = &
375 0 : occ_orbs_orthogonal
376 0 : IF (PRESENT(virt_orbs_orthogonal)) env%virt_orbs_orthogonal = &
377 0 : virt_orbs_orthogonal
378 0 : IF (PRESENT(tensor_type)) env%tensor_type = tensor_type
379 0 : IF (PRESENT(neglect_quadratic_term)) env%neglect_quadratic_term = &
380 0 : neglect_quadratic_term
381 0 : IF (PRESENT(calculate_energy_corr)) env%calculate_energy_corr = &
382 0 : calculate_energy_corr
383 0 : IF (PRESENT(update_p)) env%update_p = update_p
384 0 : IF (PRESENT(update_q)) env%update_q = update_q
385 0 : IF (PRESENT(pp_preconditioner_full)) env%pp_preconditioner_full = &
386 0 : pp_preconditioner_full
387 0 : IF (PRESENT(qq_preconditioner_full)) env%qq_preconditioner_full = &
388 0 : qq_preconditioner_full
389 0 : IF (PRESENT(eps_convergence)) env%eps_convergence = eps_convergence
390 0 : IF (PRESENT(eps_filter)) env%eps_filter = eps_filter
391 0 : IF (PRESENT(max_iter)) env%max_iter = max_iter
392 : !IF (PRESENT(nspins)) env%nspins = nspins
393 0 : IF (PRESENT(conjugator)) env%conjugator = conjugator
394 0 : IF (PRESENT(matrix_ks)) env%matrix_ks => matrix_ks
395 0 : IF (PRESENT(matrix_p)) env%matrix_p => matrix_p
396 0 : IF (PRESENT(matrix_t)) env%matrix_t => matrix_t
397 0 : IF (PRESENT(matrix_v)) env%matrix_v => matrix_v
398 0 : IF (PRESENT(matrix_x_guess)) env%matrix_x_guess => matrix_x_guess
399 0 : IF (PRESENT(matrix_qp_template)) env%matrix_qp_template => &
400 0 : matrix_qp_template
401 0 : IF (PRESENT(matrix_pq_template)) env%matrix_pq_template => &
402 0 : matrix_pq_template
403 0 : IF (PRESENT(p_index_up)) env%p_index_up => p_index_up
404 0 : IF (PRESENT(q_index_up)) env%q_index_up => q_index_up
405 0 : IF (PRESENT(p_index_down)) env%p_index_down => p_index_down
406 0 : IF (PRESENT(q_index_down)) env%q_index_down => q_index_down
407 :
408 0 : END SUBROUTINE ct_step_env_set
409 :
410 : ! **************************************************************************************************
411 : !> \brief ...
412 : !> \param env ...
413 : ! **************************************************************************************************
414 0 : SUBROUTINE ct_step_env_clean(env)
415 :
416 : TYPE(ct_step_env_type) :: env
417 :
418 : !INTEGER :: ispin
419 :
420 0 : NULLIFY (env%para_env)
421 0 : NULLIFY (env%blacs_env)
422 :
423 : !DO ispin=1,env%nspins
424 0 : CALL dbcsr_release(env%matrix_x)
425 0 : CALL dbcsr_release(env%matrix_res)
426 : !CALL dbcsr_release(env%matrix_x(ispin))
427 : !CALL dbcsr_release(env%matrix_res(ispin))
428 : !ENDDO
429 : !DEALLOCATE(env%matrix_x,env%matrix_res)
430 :
431 0 : NULLIFY (env%p_index_up)
432 0 : NULLIFY (env%p_index_down)
433 0 : NULLIFY (env%q_index_up)
434 0 : NULLIFY (env%q_index_down)
435 :
436 0 : NULLIFY (env%matrix_ks)
437 0 : NULLIFY (env%matrix_p)
438 0 : NULLIFY (env%matrix_t)
439 0 : NULLIFY (env%matrix_v)
440 0 : NULLIFY (env%matrix_x_guess)
441 0 : NULLIFY (env%matrix_qp_template)
442 0 : NULLIFY (env%matrix_pq_template)
443 :
444 0 : END SUBROUTINE ct_step_env_clean
445 :
446 0 : END MODULE ct_types
447 :
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