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dm_ls_chebyshev.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 Routines using linear scaling chebyshev methods
10!> \par History
11!> 2012.10 created [Jinwoong Cha]
12!> \author Jinwoong Cha
13! **************************************************************************************************
14MODULE dm_ls_chebyshev
15 USE arnoldi_api, ONLY: arnoldi_extremal
16 USE cp_log_handling, ONLY: cp_get_default_logger,&
17 cp_logger_get_default_unit_nr,&
18 cp_logger_type
19 USE cp_output_handling, ONLY: cp_p_file,&
20 cp_print_key_finished_output,&
21 cp_print_key_should_output,&
22 cp_print_key_unit_nr
23 USE dbcsr_api, ONLY: &
24 dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, &
25 dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_release, dbcsr_scale, &
26 dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry
27 USE dm_ls_scf_qs, ONLY: write_matrix_to_cube
28 USE dm_ls_scf_types, ONLY: ls_scf_env_type
29 USE input_section_types, ONLY: section_get_ivals,&
30 section_vals_val_get
31 USE kinds, ONLY: default_string_length,&
32 dp
33 USE machine, ONLY: m_flush,&
34 m_walltime
35 USE mathconstants, ONLY: pi
36 USE qs_environment_types, ONLY: qs_environment_type
37#include "./base/base_uses.f90"
38
39 IMPLICIT NONE
40
41 PRIVATE
42
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_chebyshev'
44
45 PUBLIC :: compute_chebyshev
46
47CONTAINS
48
49! **************************************************************************************************
50!> \brief compute chebyshev polynomials up to order n for a given value of x
51!> \param value ...
52!> \param x ...
53!> \param n ...
54!> \par History
55!> 2012.11 created [Jinwoong Cha]
56!> \author Jinwoong Cha
57! **************************************************************************************************
58 SUBROUTINE chebyshev_poly(value, x, n)
59 REAL(KIND=dp), INTENT(OUT) :: value
60 REAL(KIND=dp), INTENT(IN) :: x
61 INTEGER, INTENT(IN) :: n
62
63!polynomial values
64!number of chev polynomials
65
66 value = cos((n - 1)*acos(x))
67
68 END SUBROUTINE chebyshev_poly
69
70! **************************************************************************************************
71!> \brief kernel for chebyshev polynomials expansion (Jackson kernel)
72!> \param value ...
73!> \param n ...
74!> \param nc ...
75!> \par History
76!> 2012.11 created [Jinwoong Cha]
77!> \author Jinwoong Cha
78! **************************************************************************************************
79 SUBROUTINE kernel(value, n, nc)
80 REAL(KIND=dp), INTENT(OUT) :: value
81 INTEGER, INTENT(IN) :: n, nc
82
83!kernel at n
84!n-1 order of chebyshev polynomials
85!number of total chebyshev polynomials
86!Kernel define
87
88 value = 1.0_dp/(nc + 1.0_dp)*((nc - (n - 1) + 1.0_dp)* &
89 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)))
90
91 END SUBROUTINE kernel
92
93! **************************************************************************************************
94!> \brief compute properties based on chebyshev expansion
95!> \param qs_env ...
96!> \param ls_scf_env ...
97!> \par History
98!> 2012.10 created [Jinwoong Cha]
99!> \author Jinwoong Cha
100! **************************************************************************************************
101 SUBROUTINE compute_chebyshev(qs_env, ls_scf_env)
102 TYPE(qs_environment_type), POINTER :: qs_env
103 TYPE(ls_scf_env_type) :: ls_scf_env
104
105 CHARACTER(len=*), PARAMETER :: routinen = 'compute_chebyshev'
106 REAL(kind=dp), PARAMETER :: scale_evals = 1.01_dp
107
108 CHARACTER(LEN=30) :: middle_name
109 CHARACTER(LEN=default_string_length) :: title
110 INTEGER :: handle, icheb, igrid, iinte, ispin, &
111 iwindow, n_gridpoint_dos, ncheb, &
112 ninte, nrows, nwindow, unit_cube, &
113 unit_dos, unit_nr
114 LOGICAL :: converged, write_cubes
115 REAL(kind=dp) :: chev_t, chev_t_dos, dummy1, final, frob_matrix, initial, interval_a, &
116 interval_b, max_ev, min_ev, occ, orbital_occ, summa, t1, t2
117 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: chev_e, chev_es_dos, dos, dummy2, ev1, &
118 ev2, kernel_g, mu, sev1, sev2, trace_dm
119 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: aitchev_t, e_inte, gdensity, sqrt_vec
120 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_r
121 TYPE(cp_logger_type), POINTER :: logger
122 TYPE(dbcsr_type) :: matrix_dummy1, matrix_f, matrix_tmp1, &
123 matrix_tmp2, matrix_tmp3
124 TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_dummy2
125
126 IF (.NOT. ls_scf_env%chebyshev%compute_chebyshev) RETURN
127
128 CALL timeset(routinen, handle)
129
130 ! get a useful output_unit
131 logger => cp_get_default_logger()
132 IF (logger%para_env%is_source()) THEN
133 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
134 ELSE
135 unit_nr = -1
136 END IF
137
138 ncheb = ls_scf_env%chebyshev%n_chebyshev
139 ninte = 2*ncheb
140 n_gridpoint_dos = ls_scf_env%chebyshev%n_gridpoint_dos
141
142 write_cubes = btest(cp_print_key_should_output(logger%iter_info, ls_scf_env%chebyshev%print_key_cube), cp_p_file)
143 IF (write_cubes) THEN
144 IF (ASSOCIATED(ls_scf_env%chebyshev%min_energy)) DEALLOCATE (ls_scf_env%chebyshev%min_energy)
145 CALL section_vals_val_get(ls_scf_env%chebyshev%print_key_cube, "MIN_ENERGY", r_vals=tmp_r)
146 ALLOCATE (ls_scf_env%chebyshev%min_energy(SIZE(tmp_r)))
147 ls_scf_env%chebyshev%min_energy = tmp_r
148
149 IF (ASSOCIATED(ls_scf_env%chebyshev%max_energy)) DEALLOCATE (ls_scf_env%chebyshev%max_energy)
150 CALL section_vals_val_get(ls_scf_env%chebyshev%print_key_cube, "MAX_ENERGY", r_vals=tmp_r)
151 ALLOCATE (ls_scf_env%chebyshev%max_energy(SIZE(tmp_r)))
152 ls_scf_env%chebyshev%max_energy = tmp_r
153
154 nwindow = SIZE(ls_scf_env%chebyshev%min_energy)
155 ELSE
156 nwindow = 0
157 END IF
158
159 ALLOCATE (ev1(1:nwindow))
160 ALLOCATE (ev2(1:nwindow))
161 ALLOCATE (sev1(1:nwindow))
162 ALLOCATE (sev2(1:nwindow))
163 ALLOCATE (trace_dm(1:nwindow))
164 ALLOCATE (matrix_dummy2(1:nwindow))
165
166 DO iwindow = 1, nwindow
167 ev1(iwindow) = ls_scf_env%chebyshev%min_energy(iwindow)
168 ev2(iwindow) = ls_scf_env%chebyshev%max_energy(iwindow)
169 END DO
170
171 IF (unit_nr > 0) THEN
172 WRITE (unit_nr, '()')
173 WRITE (unit_nr, '(T2,A)') "STARTING CHEBYSHEV CALCULATION"
174 END IF
175
176 ! create 3 temporary matrices
177 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
178 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
179 CALL dbcsr_create(matrix_tmp3, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
180 CALL dbcsr_create(matrix_f, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
181 CALL dbcsr_create(matrix_dummy1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
182
183 DO iwindow = 1, nwindow
184 CALL dbcsr_create(matrix_dummy2(iwindow), template=ls_scf_env%matrix_s, &
185 matrix_type=dbcsr_type_no_symmetry)
186 END DO
187
188 DO ispin = 1, SIZE(ls_scf_env%matrix_ks)
189 ! create matrix_F=inv(sqrt(S))*H*inv(sqrt(S))
190 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
191 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
192 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
193 0.0_dp, matrix_f, filter_eps=ls_scf_env%eps_filter)
194
195 ! find largest and smallest eigenvalues
196 CALL arnoldi_extremal(matrix_f, max_ev, min_ev, converged=converged, max_iter=ls_scf_env%max_iter_lanczos, &
197 threshold=ls_scf_env%eps_lanczos) !Lanczos algorithm to calculate eigenvalue
198 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,2F16.8,A,L2)') &
199 "smallest largest eigenvalue", min_ev, max_ev, " converged ", converged
200 IF (nwindow > 0) THEN
201 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-min_energy", ev1(:)
202 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-max_energy", ev2(:)
203 END IF
204 interval_a = (max_ev - min_ev)*scale_evals/2
205 interval_b = (max_ev + min_ev)/2
206
207 sev1(:) = (ev1(:) - interval_b)/interval_a !scaled ev1 vector
208 sev2(:) = (ev2(:) - interval_b)/interval_a !scaled ev2 vector
209
210 !chebyshev domain,pi*sqrt(1-x^2) vector construction and chebyshev polynomials for integration (for g(E))
211 ALLOCATE (e_inte(1:ninte + 1, 1:nwindow))
212 ALLOCATE (sqrt_vec(1:ninte + 1, 1:nwindow))
213
214 DO iwindow = 1, nwindow
215 DO iinte = 1, ninte + 1
216 e_inte(iinte, iwindow) = sev1(iwindow) + ((sev2(iwindow) - sev1(iwindow))/ninte)*(iinte - 1)
217 sqrt_vec(iinte, iwindow) = pi*sqrt(1.0_dp - e_inte(iinte, iwindow)*e_inte(iinte, iwindow))
218 END DO
219 END DO
220
221 !integral.. (identical to the coefficient for g(E))
222
223 ALLOCATE (aitchev_t(1:ncheb, 1:nwindow)) !after intergral. =>ainte
224
225 DO iwindow = 1, nwindow
226 DO icheb = 1, ncheb
227 CALL chebyshev_poly(initial, e_inte(1, iwindow), icheb)
228 CALL chebyshev_poly(final, e_inte(1, iwindow), icheb)
229 summa = (sev2(iwindow) - sev1(iwindow))/(2.0_dp*ninte)*(initial/sqrt_vec(1, iwindow) + final/sqrt_vec(ninte + 1, iwindow))
230 DO iinte = 2, ninte
231 CALL chebyshev_poly(chev_t, e_inte(iinte, iwindow), icheb)
232 summa = summa + ((sev2(iwindow) - sev1(iwindow))/ninte)*(chev_t/sqrt_vec(iinte, iwindow))
233 END DO
234 aitchev_t(icheb, iwindow) = summa
235 summa = 0
236 END DO
237 END DO
238
239 ! scale the matrix to get evals in the interval -1,1
240 CALL dbcsr_add_on_diag(matrix_f, -interval_b)
241 CALL dbcsr_scale(matrix_f, 1/interval_a)
242
243 ! compute chebyshev matrix recursion
244 CALL dbcsr_get_info(matrix=matrix_f, nfullrows_total=nrows) !get information about a matrix
245 CALL dbcsr_set(matrix_dummy1, 0.0_dp) !empty matrix creation(for density matrix)
246
247 DO iwindow = 1, nwindow
248 CALL dbcsr_set(matrix_dummy2(iwindow), 0.0_dp) !empty matrix creation(for density matrix)
249 END DO
250
251 ALLOCATE (mu(1:ncheb))
252 ALLOCATE (kernel_g(1:ncheb))
253 CALL kernel(kernel_g(1), 1, ncheb)
254 CALL kernel(kernel_g(2), 2, ncheb)
255
256 CALL dbcsr_set(matrix_tmp1, 0.0_dp) !matrix creation
257 CALL dbcsr_add_on_diag(matrix_tmp1, 1.0_dp) !add a only number to diagonal elements
258 CALL dbcsr_trace(matrix_tmp1, trace=mu(1))
259 CALL dbcsr_copy(matrix_tmp2, matrix_f) !make matrix_tmp2 = matrix_F
260 CALL dbcsr_trace(matrix_tmp2, trace=mu(2))
261
262 DO iwindow = 1, nwindow
263 CALL dbcsr_copy(matrix_dummy1, matrix_tmp1)
264 CALL dbcsr_copy(matrix_dummy2(iwindow), matrix_tmp2) !matrix_dummy2=
265 CALL dbcsr_scale(matrix_dummy1, kernel_g(1)*aitchev_t(1, iwindow)) !first term of chebyshev poly(matrix)
266 CALL dbcsr_scale(matrix_dummy2(iwindow), 2.0_dp*kernel_g(2)*aitchev_t(2, iwindow)) !second term of chebyshev poly(matrix)
267
268 CALL dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
269 END DO
270
271 DO icheb = 2, ncheb - 1
272 t1 = m_walltime()
273 CALL dbcsr_multiply("N", "N", 2.0_dp, matrix_f, matrix_tmp2, &
274 -1.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter) !matrix multiplication(Recursion)
275 CALL dbcsr_copy(matrix_tmp3, matrix_tmp1)
276 CALL dbcsr_copy(matrix_tmp1, matrix_tmp2)
277 CALL dbcsr_copy(matrix_tmp2, matrix_tmp3)
278 CALL dbcsr_trace(matrix_tmp2, trace=mu(icheb + 1)) !icheb+1 th coefficient
279 CALL kernel(kernel_g(icheb + 1), icheb + 1, ncheb)
280
281 DO iwindow = 1, nwindow
282
283 CALL dbcsr_copy(matrix_dummy1, matrix_tmp2)
284 CALL dbcsr_scale(matrix_dummy1, 2.0_dp*kernel_g(icheb + 1)*aitchev_t(icheb + 1, iwindow)) !second term of chebyshev poly(matrix)
285 CALL dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
286 CALL dbcsr_trace(matrix_dummy2(iwindow), trace=trace_dm(iwindow)) !icheb+1 th coefficient
287
288 END DO
289
290 occ = dbcsr_get_occupation(matrix_tmp1)
291 t2 = m_walltime()
292 IF (unit_nr > 0 .AND. mod(icheb, 20) == 0) THEN
293 CALL m_flush(unit_nr)
294 IF (nwindow > 0) THEN
295 WRITE (unit_nr, '(T2,A,I5,1X,A,1X,F8.3,1X,A,1X,F8.6,1X,A,1X,1000F16.8)') &
296 "Iter.", icheb, "time=", t2 - t1, "occ=", occ, "traces=", trace_dm(:)
297 ELSE
298 WRITE (unit_nr, '(T2,A,I5,1X,A,1X,F8.3,1X,A,1X,F8.6)') &
299 "Iter.", icheb, "time=", t2 - t1, "occ=", occ
300 END IF
301 END IF
302 END DO
303
304 DO iwindow = 1, nwindow
305 IF (SIZE(ls_scf_env%matrix_ks) == 1) THEN
306 orbital_occ = 2.0_dp
307 ELSE
308 orbital_occ = 1.0_dp
309 END IF
310 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, matrix_dummy2(iwindow), &
311 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
312 CALL dbcsr_multiply("N", "N", orbital_occ, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
313 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
314 CALL dbcsr_copy(matrix_dummy2(iwindow), matrix_tmp2)
315
316 ! look at the difference with the density matrix from the ls routines
317 IF (.false.) THEN
318 CALL dbcsr_copy(matrix_tmp1, matrix_tmp2)
319 CALL dbcsr_add(matrix_tmp1, ls_scf_env%matrix_p(ispin), 1.0_dp, -1.0_dp) !comparison
320 frob_matrix = dbcsr_frobenius_norm(matrix_tmp1)
321 IF (unit_nr > 0) WRITE (unit_nr, *) "Difference between Chebyshev DM and LS DM", frob_matrix
322 END IF
323 END DO
324
325 write_cubes = btest(cp_print_key_should_output(logger%iter_info, &
326 ls_scf_env%chebyshev%print_key_cube), cp_p_file)
327 IF (write_cubes) THEN
328 DO iwindow = 1, nwindow
329 WRITE (middle_name, "(A,I0)") "E_DENSITY_WINDOW_", iwindow
330 WRITE (title, "(A,1X,F16.8,1X,A,1X,F16.8)") "Energy range : ", ev1(iwindow), "to", ev2(iwindow)
331 unit_cube = cp_print_key_unit_nr(logger, ls_scf_env%chebyshev%print_key_cube, &
332 "", extension=".cube", & !added 01/22/2012
333 middle_name=trim(middle_name), log_filename=.false.)
334 CALL write_matrix_to_cube(qs_env, ls_scf_env, matrix_dummy2(iwindow), unit_cube, title, &
335 section_get_ivals(ls_scf_env%chebyshev%print_key_cube, "STRIDE"))
336 CALL cp_print_key_finished_output(unit_cube, logger, ls_scf_env%chebyshev%print_key_cube, "")
337 END DO
338 END IF
339
340 END DO
341
342 ! Chebyshev expansion with calculated coefficient
343 ! grid construction and rescaling (by J)
344 unit_dos = cp_print_key_unit_nr(logger, ls_scf_env%chebyshev%print_key_dos, "", extension=".xy", &
345 middle_name="DOS", log_filename=.false.)
346
347 IF (unit_dos > 0) THEN
348 ALLOCATE (dos(1:n_gridpoint_dos))
349 ALLOCATE (gdensity(1:n_gridpoint_dos, 1:nwindow))
350 ALLOCATE (chev_e(1:n_gridpoint_dos))
351 ALLOCATE (chev_es_dos(1:n_gridpoint_dos))
352 ALLOCATE (dummy2(1:nwindow))
353 DO igrid = 1, n_gridpoint_dos
354 chev_e(igrid) = min_ev + (igrid - 1)*(max_ev - min_ev)/(n_gridpoint_dos - 1)
355 chev_es_dos(igrid) = (chev_e(igrid) - interval_b)/interval_a
356 END DO
357 DO igrid = 1, n_gridpoint_dos
358 dummy1 = 0.0_dp !summation of polynomials
359 dummy2(:) = 0.0_dp !summation of polynomials
360 DO icheb = 2, ncheb
361 CALL chebyshev_poly(chev_t_dos, chev_es_dos(igrid), icheb)
362 dummy1 = dummy1 + kernel_g(icheb)*mu(icheb)*chev_t_dos
363 DO iwindow = 1, nwindow
364 dummy2(iwindow) = dummy2(iwindow) + kernel_g(icheb)*aitchev_t(icheb, iwindow)*chev_t_dos
365 END DO
366 END DO
367 dos(igrid) = 1.0_dp/(interval_a*nrows* &
368 (pi*sqrt(1.0_dp - chev_es_dos(igrid)*chev_es_dos(igrid))))*(kernel_g(1)*mu(1) + 2.0_dp*dummy1)
369 DO iwindow = 1, nwindow
370 gdensity(igrid, iwindow) = kernel_g(1)*aitchev_t(1, iwindow) + 2.0_dp*dummy2(iwindow)
371 END DO
372 WRITE (unit_dos, '(1000F16.8)') chev_e(igrid), dos(igrid), gdensity(igrid, :)
373 END DO
374 DEALLOCATE (chev_es_dos, chev_e, dos, gdensity)
375 END IF
376 CALL cp_print_key_finished_output(unit_dos, logger, ls_scf_env%chebyshev%print_key_dos, "")
377
378 ! free the matrices
379 CALL dbcsr_release(matrix_tmp1)
380 CALL dbcsr_release(matrix_tmp2)
381 CALL dbcsr_release(matrix_tmp3)
382 CALL dbcsr_release(matrix_f)
383 CALL dbcsr_release(matrix_dummy1)
384
385 DO iwindow = 1, nwindow
386 CALL dbcsr_release(matrix_dummy2(iwindow))
387 END DO
388
389 DEALLOCATE (ev1, ev2, sev1, sev2, matrix_dummy2)
390
391 !Need deallocation
392 DEALLOCATE (mu, kernel_g, aitchev_t, e_inte, sqrt_vec)
393
394 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "ENDING CHEBYSHEV CALCULATION"
395
396 CALL timestop(handle)
397
398 END SUBROUTINE compute_chebyshev
399
400END MODULE dm_ls_chebyshev
arnoldi_api
arnoldi iteration using dbcsr
Definition arnoldi_api.F:15
arnoldi_api::arnoldi_extremal
subroutine, public arnoldi_extremal(matrix_a, max_ev, min_ev, converged, threshold, max_iter)
simple wrapper to estimate extremal eigenvalues with arnoldi, using the old lanczos interface this hi...
Definition arnoldi_api.F:254
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_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
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
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
dm_ls_chebyshev
Routines using linear scaling chebyshev methods.
Definition dm_ls_chebyshev.F:14
dm_ls_chebyshev::compute_chebyshev
subroutine, public compute_chebyshev(qs_env, ls_scf_env)
compute properties based on chebyshev expansion
Definition dm_ls_chebyshev.F:102
dm_ls_scf_qs
Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the inte...
Definition dm_ls_scf_qs.F:15
dm_ls_scf_qs::write_matrix_to_cube
subroutine, public write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
...
Definition dm_ls_scf_qs.F:625
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:989
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:123
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
qs_environment_types
Definition qs_environment_types.F:14
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
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215