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