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 Routines using linear scaling chebyshev methods
10 : !> \par History
11 : !> 2012.10 created [Jinwoong Cha]
12 : !> \author Jinwoong Cha
13 : ! **************************************************************************************************
14 : MODULE dm_ls_chebyshev
15 : USE arnoldi_api, ONLY: arnoldi_extremal
16 : USE cp_dbcsr_api, ONLY: &
17 : dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_get_info, &
18 : dbcsr_get_occupation, dbcsr_multiply, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_trace, &
19 : dbcsr_type, dbcsr_type_no_symmetry
20 : USE cp_dbcsr_contrib, ONLY: dbcsr_frobenius_norm
21 : USE cp_log_handling, ONLY: cp_get_default_logger,&
22 : cp_logger_get_default_unit_nr,&
23 : cp_logger_type
24 : USE cp_output_handling, ONLY: cp_p_file,&
25 : cp_print_key_finished_output,&
26 : cp_print_key_should_output,&
27 : cp_print_key_unit_nr
28 : USE dm_ls_scf_qs, ONLY: write_matrix_to_cube
29 : USE dm_ls_scf_types, ONLY: ls_scf_env_type
30 : USE input_section_types, ONLY: section_get_ivals,&
31 : section_vals_val_get
32 : USE kinds, ONLY: default_string_length,&
33 : dp
34 : USE machine, ONLY: m_flush,&
35 : m_walltime
36 : USE mathconstants, ONLY: pi
37 : USE qs_environment_types, ONLY: qs_environment_type
38 : #include "./base/base_uses.f90"
39 :
40 : IMPLICIT NONE
41 :
42 : PRIVATE
43 :
44 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_chebyshev'
45 :
46 : PUBLIC :: compute_chebyshev
47 :
48 : CONTAINS
49 :
50 : ! **************************************************************************************************
51 : !> \brief compute chebyshev polynomials up to order n for a given value of x
52 : !> \param value ...
53 : !> \param x ...
54 : !> \param n ...
55 : !> \par History
56 : !> 2012.11 created [Jinwoong Cha]
57 : !> \author Jinwoong Cha
58 : ! **************************************************************************************************
59 3729300 : SUBROUTINE chebyshev_poly(value, x, n)
60 : REAL(KIND=dp), INTENT(OUT) :: value
61 : REAL(KIND=dp), INTENT(IN) :: x
62 : INTEGER, INTENT(IN) :: n
63 :
64 : !polynomial values
65 : !number of chev polynomials
66 :
67 3729300 : value = COS((n - 1)*ACOS(x))
68 :
69 3729300 : END SUBROUTINE chebyshev_poly
70 :
71 : ! **************************************************************************************************
72 : !> \brief kernel for chebyshev polynomials expansion (Jackson kernel)
73 : !> \param value ...
74 : !> \param n ...
75 : !> \param nc ...
76 : !> \par History
77 : !> 2012.11 created [Jinwoong Cha]
78 : !> \author Jinwoong Cha
79 : ! **************************************************************************************************
80 3000 : SUBROUTINE kernel(value, n, nc)
81 : REAL(KIND=dp), INTENT(OUT) :: value
82 : INTEGER, INTENT(IN) :: n, nc
83 :
84 : !kernel at n
85 : !n-1 order of chebyshev polynomials
86 : !number of total chebyshev polynomials
87 : !Kernel define
88 :
89 : value = 1.0_dp/(nc + 1.0_dp)*((nc - (n - 1) + 1.0_dp)* &
90 3000 : COS(pi*(n - 1)/(nc + 1.0_dp)) + SIN(pi*(n - 1)/(nc + 1.0_dp))*1.0_dp/TAN(pi/(nc + 1.0_dp)))
91 :
92 3000 : END SUBROUTINE kernel
93 :
94 : ! **************************************************************************************************
95 : !> \brief compute properties based on chebyshev expansion
96 : !> \param qs_env ...
97 : !> \param ls_scf_env ...
98 : !> \par History
99 : !> 2012.10 created [Jinwoong Cha]
100 : !> \author Jinwoong Cha
101 : ! **************************************************************************************************
102 6 : SUBROUTINE compute_chebyshev(qs_env, ls_scf_env)
103 : TYPE(qs_environment_type), POINTER :: qs_env
104 : TYPE(ls_scf_env_type) :: ls_scf_env
105 :
106 : CHARACTER(len=*), PARAMETER :: routineN = 'compute_chebyshev'
107 : REAL(KIND=dp), PARAMETER :: scale_evals = 1.01_dp
108 :
109 : CHARACTER(LEN=30) :: middle_name
110 : CHARACTER(LEN=default_string_length) :: title
111 : INTEGER :: handle, icheb, igrid, iinte, ispin, &
112 : iwindow, n_gridpoint_dos, ncheb, &
113 : ninte, Nrows, nwindow, unit_cube, &
114 : unit_dos, unit_nr
115 : LOGICAL :: converged, write_cubes
116 : REAL(KIND=dp) :: chev_T, chev_T_dos, dummy1, final, frob_matrix, initial, interval_a, &
117 : interval_b, max_ev, min_ev, occ, orbital_occ, summa, t1, t2
118 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: chev_E, chev_Es_dos, dos, dummy2, ev1, &
119 6 : ev2, kernel_g, mu, sev1, sev2, trace_dm
120 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aitchev_T, E_inte, gdensity, sqrt_vec
121 6 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_r
122 : TYPE(cp_logger_type), POINTER :: logger
123 : TYPE(dbcsr_type) :: matrix_dummy1, matrix_F, matrix_tmp1, &
124 : matrix_tmp2, matrix_tmp3
125 6 : TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_dummy2
126 :
127 6 : IF (.NOT. ls_scf_env%chebyshev%compute_chebyshev) RETURN
128 :
129 6 : CALL timeset(routineN, handle)
130 :
131 : ! get a useful output_unit
132 6 : logger => cp_get_default_logger()
133 6 : IF (logger%para_env%is_source()) THEN
134 3 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
135 : ELSE
136 3 : unit_nr = -1
137 : END IF
138 :
139 6 : ncheb = ls_scf_env%chebyshev%n_chebyshev
140 6 : ninte = 2*ncheb
141 6 : n_gridpoint_dos = ls_scf_env%chebyshev%n_gridpoint_dos
142 :
143 6 : write_cubes = BTEST(cp_print_key_should_output(logger%iter_info, ls_scf_env%chebyshev%print_key_cube), cp_p_file)
144 6 : IF (write_cubes) THEN
145 2 : IF (ASSOCIATED(ls_scf_env%chebyshev%min_energy)) DEALLOCATE (ls_scf_env%chebyshev%min_energy)
146 2 : CALL section_vals_val_get(ls_scf_env%chebyshev%print_key_cube, "MIN_ENERGY", r_vals=tmp_r)
147 6 : ALLOCATE (ls_scf_env%chebyshev%min_energy(SIZE(tmp_r)))
148 8 : ls_scf_env%chebyshev%min_energy = tmp_r
149 :
150 2 : IF (ASSOCIATED(ls_scf_env%chebyshev%max_energy)) DEALLOCATE (ls_scf_env%chebyshev%max_energy)
151 2 : CALL section_vals_val_get(ls_scf_env%chebyshev%print_key_cube, "MAX_ENERGY", r_vals=tmp_r)
152 6 : ALLOCATE (ls_scf_env%chebyshev%max_energy(SIZE(tmp_r)))
153 8 : ls_scf_env%chebyshev%max_energy = tmp_r
154 :
155 2 : nwindow = SIZE(ls_scf_env%chebyshev%min_energy)
156 : ELSE
157 : nwindow = 0
158 : END IF
159 :
160 14 : ALLOCATE (ev1(1:nwindow))
161 8 : ALLOCATE (ev2(1:nwindow))
162 8 : ALLOCATE (sev1(1:nwindow))
163 8 : ALLOCATE (sev2(1:nwindow))
164 8 : ALLOCATE (trace_dm(1:nwindow))
165 20 : ALLOCATE (matrix_dummy2(1:nwindow))
166 :
167 12 : DO iwindow = 1, nwindow
168 6 : ev1(iwindow) = ls_scf_env%chebyshev%min_energy(iwindow)
169 12 : ev2(iwindow) = ls_scf_env%chebyshev%max_energy(iwindow)
170 : END DO
171 :
172 6 : IF (unit_nr > 0) THEN
173 3 : WRITE (unit_nr, '()')
174 3 : WRITE (unit_nr, '(T2,A)') "STARTING CHEBYSHEV CALCULATION"
175 : END IF
176 :
177 : ! create 3 temporary matrices
178 6 : CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
179 6 : CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
180 6 : CALL dbcsr_create(matrix_tmp3, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
181 6 : CALL dbcsr_create(matrix_F, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
182 6 : CALL dbcsr_create(matrix_dummy1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
183 :
184 12 : DO iwindow = 1, nwindow
185 : CALL dbcsr_create(matrix_dummy2(iwindow), template=ls_scf_env%matrix_s, &
186 12 : matrix_type=dbcsr_type_no_symmetry)
187 : END DO
188 :
189 12 : DO ispin = 1, SIZE(ls_scf_env%matrix_ks)
190 : ! create matrix_F=inv(sqrt(S))*H*inv(sqrt(S))
191 : CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
192 6 : 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
193 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
194 6 : 0.0_dp, matrix_F, filter_eps=ls_scf_env%eps_filter)
195 :
196 : ! find largest and smallest eigenvalues
197 : CALL arnoldi_extremal(matrix_F, max_ev, min_ev, converged=converged, max_iter=ls_scf_env%max_iter_lanczos, &
198 6 : threshold=ls_scf_env%eps_lanczos) !Lanczos algorithm to calculate eigenvalue
199 6 : IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,2F16.8,A,L2)') &
200 3 : "smallest largest eigenvalue", min_ev, max_ev, " converged ", converged
201 6 : IF (nwindow > 0) THEN
202 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-min_energy", ev1(:)
203 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-max_energy", ev2(:)
204 : END IF
205 6 : interval_a = (max_ev - min_ev)*scale_evals/2
206 6 : interval_b = (max_ev + min_ev)/2
207 :
208 12 : sev1(:) = (ev1(:) - interval_b)/interval_a !scaled ev1 vector
209 12 : sev2(:) = (ev2(:) - interval_b)/interval_a !scaled ev2 vector
210 :
211 : !chebyshev domain,pi*sqrt(1-x^2) vector construction and chebyshev polynomials for integration (for g(E))
212 20 : ALLOCATE (E_inte(1:ninte + 1, 1:nwindow))
213 14 : ALLOCATE (sqrt_vec(1:ninte + 1, 1:nwindow))
214 :
215 12 : DO iwindow = 1, nwindow
216 4818 : DO iinte = 1, ninte + 1
217 4806 : E_inte(iinte, iwindow) = sev1(iwindow) + ((sev2(iwindow) - sev1(iwindow))/ninte)*(iinte - 1)
218 4812 : sqrt_vec(iinte, iwindow) = pi*SQRT(1.0_dp - E_inte(iinte, iwindow)*E_inte(iinte, iwindow))
219 : END DO
220 : END DO
221 :
222 : !integral.. (identical to the coefficient for g(E))
223 :
224 20 : ALLOCATE (aitchev_T(1:ncheb, 1:nwindow)) !after intergral. =>ainte
225 :
226 12 : DO iwindow = 1, nwindow
227 2412 : DO icheb = 1, ncheb
228 2400 : CALL chebyshev_poly(initial, E_inte(1, iwindow), icheb)
229 2400 : CALL chebyshev_poly(final, E_inte(1, iwindow), icheb)
230 2400 : summa = (sev2(iwindow) - sev1(iwindow))/(2.0_dp*ninte)*(initial/sqrt_vec(1, iwindow) + final/sqrt_vec(ninte + 1, iwindow))
231 1920000 : DO iinte = 2, ninte
232 1917600 : CALL chebyshev_poly(chev_T, E_inte(iinte, iwindow), icheb)
233 1920000 : summa = summa + ((sev2(iwindow) - sev1(iwindow))/ninte)*(chev_T/sqrt_vec(iinte, iwindow))
234 : END DO
235 2400 : aitchev_T(icheb, iwindow) = summa
236 4806 : summa = 0
237 : END DO
238 : END DO
239 :
240 : ! scale the matrix to get evals in the interval -1,1
241 6 : CALL dbcsr_add_on_diag(matrix_F, -interval_b)
242 6 : CALL dbcsr_scale(matrix_F, 1/interval_a)
243 :
244 : ! compute chebyshev matrix recursion
245 6 : CALL dbcsr_get_info(matrix=matrix_F, nfullrows_total=Nrows) !get information about a matrix
246 6 : CALL dbcsr_set(matrix_dummy1, 0.0_dp) !empty matrix creation(for density matrix)
247 :
248 12 : DO iwindow = 1, nwindow
249 12 : CALL dbcsr_set(matrix_dummy2(iwindow), 0.0_dp) !empty matrix creation(for density matrix)
250 : END DO
251 :
252 18 : ALLOCATE (mu(1:ncheb))
253 12 : ALLOCATE (kernel_g(1:ncheb))
254 6 : CALL kernel(kernel_g(1), 1, ncheb)
255 6 : CALL kernel(kernel_g(2), 2, ncheb)
256 :
257 6 : CALL dbcsr_set(matrix_tmp1, 0.0_dp) !matrix creation
258 6 : CALL dbcsr_add_on_diag(matrix_tmp1, 1.0_dp) !add a only number to diagonal elements
259 6 : CALL dbcsr_trace(matrix_tmp1, trace=mu(1))
260 6 : CALL dbcsr_copy(matrix_tmp2, matrix_F) !make matrix_tmp2 = matrix_F
261 6 : CALL dbcsr_trace(matrix_tmp2, trace=mu(2))
262 :
263 12 : DO iwindow = 1, nwindow
264 6 : CALL dbcsr_copy(matrix_dummy1, matrix_tmp1)
265 6 : CALL dbcsr_copy(matrix_dummy2(iwindow), matrix_tmp2) !matrix_dummy2=
266 6 : CALL dbcsr_scale(matrix_dummy1, kernel_g(1)*aitchev_T(1, iwindow)) !first term of chebyshev poly(matrix)
267 6 : CALL dbcsr_scale(matrix_dummy2(iwindow), 2.0_dp*kernel_g(2)*aitchev_T(2, iwindow)) !second term of chebyshev poly(matrix)
268 :
269 12 : CALL dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
270 : END DO
271 :
272 2994 : DO icheb = 2, ncheb - 1
273 2988 : t1 = m_walltime()
274 : CALL dbcsr_multiply("N", "N", 2.0_dp, matrix_F, matrix_tmp2, &
275 2988 : -1.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter) !matrix multiplication(Recursion)
276 2988 : CALL dbcsr_copy(matrix_tmp3, matrix_tmp1)
277 2988 : CALL dbcsr_copy(matrix_tmp1, matrix_tmp2)
278 2988 : CALL dbcsr_copy(matrix_tmp2, matrix_tmp3)
279 2988 : CALL dbcsr_trace(matrix_tmp2, trace=mu(icheb + 1)) !icheb+1 th coefficient
280 2988 : CALL kernel(kernel_g(icheb + 1), icheb + 1, ncheb)
281 :
282 5376 : DO iwindow = 1, nwindow
283 :
284 2388 : CALL dbcsr_copy(matrix_dummy1, matrix_tmp2)
285 2388 : CALL dbcsr_scale(matrix_dummy1, 2.0_dp*kernel_g(icheb + 1)*aitchev_T(icheb + 1, iwindow)) !second term of chebyshev poly(matrix)
286 2388 : CALL dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
287 5376 : CALL dbcsr_trace(matrix_dummy2(iwindow), trace=trace_dm(iwindow)) !icheb+1 th coefficient
288 :
289 : END DO
290 :
291 2988 : occ = dbcsr_get_occupation(matrix_tmp1)
292 2988 : t2 = m_walltime()
293 2994 : IF (unit_nr > 0 .AND. MOD(icheb, 20) == 0) THEN
294 72 : CALL m_flush(unit_nr)
295 72 : IF (nwindow > 0) THEN
296 : WRITE (unit_nr, '(T2,A,I5,1X,A,1X,F8.3,1X,A,1X,F8.6,1X,A,1X,1000F16.8)') &
297 19 : "Iter.", icheb, "time=", t2 - t1, "occ=", occ, "traces=", trace_dm(:)
298 : ELSE
299 : WRITE (unit_nr, '(T2,A,I5,1X,A,1X,F8.3,1X,A,1X,F8.6)') &
300 53 : "Iter.", icheb, "time=", t2 - t1, "occ=", occ
301 : END IF
302 : END IF
303 : END DO
304 :
305 12 : DO iwindow = 1, nwindow
306 6 : IF (SIZE(ls_scf_env%matrix_ks) == 1) THEN
307 6 : orbital_occ = 2.0_dp
308 : ELSE
309 0 : orbital_occ = 1.0_dp
310 : END IF
311 : CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, matrix_dummy2(iwindow), &
312 6 : 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
313 : CALL dbcsr_multiply("N", "N", orbital_occ, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
314 6 : 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
315 6 : CALL dbcsr_copy(matrix_dummy2(iwindow), matrix_tmp2)
316 :
317 : ! look at the difference with the density matrix from the ls routines
318 6 : IF (.FALSE.) THEN
319 : CALL dbcsr_copy(matrix_tmp1, matrix_tmp2)
320 : CALL dbcsr_add(matrix_tmp1, ls_scf_env%matrix_p(ispin), 1.0_dp, -1.0_dp) !comparison
321 : frob_matrix = dbcsr_frobenius_norm(matrix_tmp1)
322 : IF (unit_nr > 0) WRITE (unit_nr, *) "Difference between Chebyshev DM and LS DM", frob_matrix
323 : END IF
324 : END DO
325 :
326 : write_cubes = BTEST(cp_print_key_should_output(logger%iter_info, &
327 6 : ls_scf_env%chebyshev%print_key_cube), cp_p_file)
328 24 : IF (write_cubes) THEN
329 8 : DO iwindow = 1, nwindow
330 6 : WRITE (middle_name, "(A,I0)") "E_DENSITY_WINDOW_", iwindow
331 6 : WRITE (title, "(A,1X,F16.8,1X,A,1X,F16.8)") "Energy range : ", ev1(iwindow), "to", ev2(iwindow)
332 : unit_cube = cp_print_key_unit_nr(logger, ls_scf_env%chebyshev%print_key_cube, &
333 : "", extension=".cube", & !added 01/22/2012
334 6 : middle_name=TRIM(middle_name), log_filename=.FALSE.)
335 : CALL write_matrix_to_cube(qs_env, ls_scf_env, matrix_dummy2(iwindow), unit_cube, title, &
336 6 : section_get_ivals(ls_scf_env%chebyshev%print_key_cube, "STRIDE"))
337 8 : CALL cp_print_key_finished_output(unit_cube, logger, ls_scf_env%chebyshev%print_key_cube, "")
338 : END DO
339 : END IF
340 :
341 : END DO
342 :
343 : ! Chebyshev expansion with calculated coefficient
344 : ! grid construction and rescaling (by J)
345 : unit_dos = cp_print_key_unit_nr(logger, ls_scf_env%chebyshev%print_key_dos, "", extension=".xy", &
346 6 : middle_name="DOS", log_filename=.FALSE.)
347 :
348 6 : IF (unit_dos > 0) THEN
349 9 : ALLOCATE (dos(1:n_gridpoint_dos))
350 10 : ALLOCATE (gdensity(1:n_gridpoint_dos, 1:nwindow))
351 6 : ALLOCATE (chev_E(1:n_gridpoint_dos))
352 6 : ALLOCATE (chev_Es_dos(1:n_gridpoint_dos))
353 4 : ALLOCATE (dummy2(1:nwindow))
354 3103 : DO igrid = 1, n_gridpoint_dos
355 3100 : chev_E(igrid) = min_ev + (igrid - 1)*(max_ev - min_ev)/(n_gridpoint_dos - 1)
356 3103 : chev_Es_dos(igrid) = (chev_E(igrid) - interval_b)/interval_a
357 : END DO
358 3103 : DO igrid = 1, n_gridpoint_dos
359 9100 : dummy1 = 0.0_dp !summation of polynomials
360 9100 : dummy2(:) = 0.0_dp !summation of polynomials
361 1810000 : DO icheb = 2, ncheb
362 1806900 : CALL chebyshev_poly(chev_T_dos, chev_Es_dos(igrid), icheb)
363 1806900 : dummy1 = dummy1 + kernel_g(icheb)*mu(icheb)*chev_T_dos
364 4204000 : DO iwindow = 1, nwindow
365 4200900 : dummy2(iwindow) = dummy2(iwindow) + kernel_g(icheb)*aitchev_T(icheb, iwindow)*chev_T_dos
366 : END DO
367 : END DO
368 : dos(igrid) = 1.0_dp/(interval_a*Nrows* &
369 3100 : (pi*SQRT(1.0_dp - chev_Es_dos(igrid)*chev_Es_dos(igrid))))*(kernel_g(1)*mu(1) + 2.0_dp*dummy1)
370 9100 : DO iwindow = 1, nwindow
371 9100 : gdensity(igrid, iwindow) = kernel_g(1)*aitchev_T(1, iwindow) + 2.0_dp*dummy2(iwindow)
372 : END DO
373 3103 : WRITE (unit_dos, '(1000F16.8)') chev_E(igrid), dos(igrid), gdensity(igrid, :)
374 : END DO
375 3 : DEALLOCATE (chev_Es_dos, chev_E, dos, gdensity)
376 : END IF
377 6 : CALL cp_print_key_finished_output(unit_dos, logger, ls_scf_env%chebyshev%print_key_dos, "")
378 :
379 : ! free the matrices
380 6 : CALL dbcsr_release(matrix_tmp1)
381 6 : CALL dbcsr_release(matrix_tmp2)
382 6 : CALL dbcsr_release(matrix_tmp3)
383 6 : CALL dbcsr_release(matrix_F)
384 6 : CALL dbcsr_release(matrix_dummy1)
385 :
386 12 : DO iwindow = 1, nwindow
387 12 : CALL dbcsr_release(matrix_dummy2(iwindow))
388 : END DO
389 :
390 6 : DEALLOCATE (ev1, ev2, sev1, sev2, matrix_dummy2)
391 :
392 : !Need deallocation
393 6 : DEALLOCATE (mu, kernel_g, aitchev_T, E_inte, sqrt_vec)
394 :
395 6 : IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "ENDING CHEBYSHEV CALCULATION"
396 :
397 6 : CALL timestop(handle)
398 :
399 12 : END SUBROUTINE compute_chebyshev
400 :
401 : END MODULE dm_ls_chebyshev
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