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post_scf_bandstructure_types.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
10!> \author Jan Wilhelm
11!> \date 07.2023
12! **************************************************************************************************
13MODULE post_scf_bandstructure_types
14 USE atomic_kind_types, ONLY: atomic_kind_type
15 USE basis_set_types, ONLY: gto_basis_set_p_type
16 USE cell_types, ONLY: cell_type
17 USE cp_cfm_types, ONLY: cp_cfm_release,&
18 cp_cfm_type
19 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
20 dbcsr_release,&
21 dbcsr_type
22 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
23 USE cp_fm_types, ONLY: cp_fm_release,&
24 cp_fm_type
25 USE dbt_api, ONLY: dbt_destroy,&
26 dbt_type
27 USE gw_auto_ri_types, ONLY: auto_ri_release,&
28 auto_ri_type
29 USE input_constants, ONLY: g0w0,&
30 cohsex_off,&
31 tensor_small_cell_full_kp
32 USE kinds, ONLY: default_path_length,&
33 default_string_length,&
34 dp,&
35 int_4,&
36 int_8
37 USE kpoint_types, ONLY: kpoint_release,&
38 kpoint_type
39 USE libint_2c_3c, ONLY: libint_potential_type
40 USE message_passing, ONLY: mp_para_env_release,&
41 mp_para_env_type
42 USE particle_types, ONLY: particle_type
43 USE physcon, ONLY: angstrom,&
44 evolt
45 USE qs_tensors_types, ONLY: neighbor_list_3c_type
46 USE time_frequency_grids, ONLY: time_frequency_grid_release,&
47 time_frequency_grid_type
48#include "./base/base_uses.f90"
49
50 IMPLICIT NONE
51
52 PRIVATE
53
54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
55
56 PUBLIC :: post_scf_bandstructure_type, ri_rs_env, &
57 rirs_grid_type, ri_rs_grid_opt_type, band_edges_type, bs_env_release
58
59 ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
60 ! indirect band gap (IDBG)
61 TYPE band_edges_type
62 REAL(kind=dp) :: vbm = -1.0_dp, &
63 cbm = -1.0_dp, &
64 dbg = -1.0_dp, &
65 idbg = -1.0_dp, &
66 e_fermi = -1.0_dp
67 END TYPE band_edges_type
68
69 ! data types for GW RI-RS code
70 TYPE rirs_grid_type
71 INTEGER :: npts = 0
72 REAL(kind=dp), ALLOCATABLE :: raw_points(:, :)
73 END TYPE rirs_grid_type
74
75 ! User input for the in-memory GW RI-RS grid optimization.
76 TYPE ri_rs_grid_opt_type
77 LOGICAL :: enabled = .false.
78 REAL(kind=dp) :: cutoff_atomic_cluster = 3.0_dp/angstrom
79 REAL(kind=dp) :: rs_ao_ratio = 5.0_dp
80 INTEGER :: max_iter = 300
81 END TYPE ri_rs_grid_opt_type
82
83 TYPE ri_rs_env
84
85 ! Input parameters for RI-RS
86 INTEGER :: grid_select = 1
87 REAL(kind=dp) :: tikhonov = 1.0e-08_dp
88 REAL(kind=dp) :: cutoff_radius_ri_ao = -1.0_dp
89 REAL(kind=dp) :: cutoff_radius_v_w = -1.0_dp
90 TYPE(ri_rs_grid_opt_type) :: grid_opt
91
92 ! Geometry references used by RI-RS grid setup and optimization.
93 ! They remain owned by qs_env and must never be deallocated here.
94 TYPE(cell_type), POINTER :: cell => null()
95 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set => null()
96 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set => null()
97
98 ! Eigenvalue self-consistency (evGW0): G is rebuilt from the quasiparticle energies of
99 ! the previous cycle while W stays frozen at the RPA@DFT level.
100 INTEGER :: evgw0_iter = 20
101 REAL(kind=dp) :: evgw0_eps_iter = 5.0e-5_dp
102 ! index of the running evGW0 cycle
103 INTEGER :: evgw0_i_iter = 0
104
105 ! Data types for cutoffs based DBCSR matrices
106 REAL(kind=dp), ALLOCATABLE :: chunk_centroids(:, :)
107 INTEGER, ALLOCATABLE :: grid_atom_boundaries(:)
108 INTEGER, ALLOCATABLE :: pan_first(:), pan_last(:)
109
110 ! Atom-specific grids used directly by the GW grid assembler
111 TYPE(rirs_grid_type), ALLOCATABLE :: atomic_grids(:)
112
113 ! Data types for storing RI-RS matrices
114 INTEGER :: n_grid_points = 0
115 TYPE(dbcsr_type) :: mat_phi_mu_l
116 TYPE(dbcsr_type) :: mat_z_lp
117 REAL(kind=dp), ALLOCATABLE :: grid_points(:, :)
118 LOGICAL :: z_lp_exists = .false.
119
120 ! Spatial extent of most diffuse Gaussian primitive of AO/RI basis for each atom
121 REAL(kind=dp), ALLOCATABLE :: radius_ao_per_atom(:)
122 REAL(kind=dp), ALLOCATABLE :: radius_ri_per_atom(:)
123
124 ! Precomputed grid-basis kernels for RT-BSE
125 ! mat_V_aux_rtbse(P, Q) = truncated-Coulomb V_PQ with M^-1 sandwich (RI x RI);
126 ! the Hartree grid kernel Z V Z^T is applied factorized, never materialized
127 ! mat_W0_grid_rtbse(l, l') = sum_PQ Z_lP W^{w=0}_PQ Z_l'Q
128 TYPE(dbcsr_type) :: mat_v_aux_rtbse
129 TYPE(dbcsr_type) :: mat_w0_grid_rtbse
130
131 ! RTBSE%EPS_FILTER_RHO: cuts Delta-rho_AO in compute_sigma_ri_rs, also cuts SEX and Hartree
132 REAL(kind=dp) :: eps_filter_rho = -1.0_dp
133
134 ! RTBSE%CUTOFF_RADIUS_W0 (bohr): drops grid block pairs of W0 beyond this distance.
135 ! BSE-only: the GW quasiparticle energies use their own &GW CUTOFF_RADIUS_* family.
136 REAL(kind=dp) :: cutoff_radius_w0 = -1.0_dp
137
138 ! Set TRUE once mat_phi_mu_l and mat_Z_lP have been populated in memory (by GW RI-RS
139 ! or on-demand by the RT-BSE RI-RS kernel path).
140 LOGICAL :: grid_built = .false.
141
142 ! Independent toggles for V_grid / W0_grid availability
143 LOGICAL :: v_grid_built = .false.
144 LOGICAL :: w0_grid_built = .false.
145
146 END TYPE ri_rs_env
147
148 TYPE post_scf_bandstructure_type
149
150 ! decide which calculations will be done
151 LOGICAL :: do_gw = .false., &
152 do_soc = .false., &
153 do_ldos = .false., &
154 do_gw_ri_rs = .false., &
155 do_dos_pdos = .false., &
156 do_floquet = .false., &
157 do_static_cohsex = .false.
158
159 ! various eigenvalues computed in GW code, some depend on k-points
160 ! and have therefore three dimensions (band index, k-point, spin)
161 !
162 ! eigenval_GW carries the quasiparticle energies of the highest-level GW flavour requested
163 ! eigenval_G0W0 - the G0W0 result
164 ! eigenval_evGW0 - the evGW0 result
165 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_gamma
166 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
167 eigenval_gw, &
168 eigenval_g0w0, &
169 eigenval_evgw0, &
170 eigenval_hf
171 TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
172 band_edges_gw = band_edges_type(), &
173 band_edges_hf = band_edges_type()
174
175 ! parameters that influence the GW flavor
176 LOGICAL :: do_hedin_shift = .false.
177 ! which GW flavour was requested; constants from input_constants (G0W0, evGW0, ...)
178 INTEGER :: gw_flavour = g0w0
179
180 ! parameters for static COHSEX approximation to GW
181 ! static COHSEX: OFF, DIAGONAL (ϵ^DG only) or QP_UPDATE (also diagonalization, ϵ^CN, MOs)
182 INTEGER :: cohsex_flavor = cohsex_off
183 REAL(kind=dp) :: cohsex_scale_occ = 1.0_dp, &
184 cohsex_scale_virt = 1.0_dp
185
186 ! parameters for RI-RS implementation of GW
187 TYPE(ri_rs_env) :: ri_rs
188
189 ! Parameters for automatic RI basis set optimization.
190 TYPE(auto_ri_type) :: auto_ri = auto_ri_type()
191
192 ! DBCSR stores each rank's matrix panel in one MPI message whose length is stored in a
193 ! 32-bit default INTEGER (dbcsr_mpiwrap.F: msglen = SIZE(buffer)). Exceeding this ceiling
194 ! overflows the count to a negative/garbage value and multiply_cannon segfaults. This is
195 ! that hard limit in elements (= HUGE(int_4) = 2^31-1), the same bound DBCSR uses
196 ! internally as mp_max_memory_size. Panel sizing keeps every per-rank message below it.
197 INTEGER(KIND=int_8) :: dbcsr_msg_elem_limit = &
198 int(huge(0_int_4), int_8)
199
200 ! general parameters on molecular orbitals and basis sets
201 ! Number of real states; entries above it are linear-dependency placeholders, not states.
202 INTEGER :: n_mo_retained = -1
203 INTEGER :: n_ao = -1, &
204 n_ri = -1, &
205 n_spin = -1, &
206 n_atom = -1, &
207 max_ao_bf_per_atom = -1
208 INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
209 i_ao_end_from_atom, &
210 i_ri_start_from_atom, &
211 i_ri_end_from_atom
212 INTEGER, DIMENSION(:, :), ALLOCATABLE :: min_ri_idx_from_ao_ao_atom, &
213 max_ri_idx_from_ao_ao_atom, &
214 min_ao_idx_from_ri_ao_atom, &
215 max_ao_idx_from_ri_ao_atom
216 INTEGER, DIMENSION(2) :: n_occ = -1, &
217 n_vir = -1
218 INTEGER, DIMENSION(2) :: n_electron = -1
219 ! n_occ above is the HOMO index: under smearing,
220 ! not the true T=0 electron count. n_occ_nosmear is the smearing-independent
221 ! NINT(nelectron/maxocc) count, used only to center the SOC truncation window.
222 INTEGER, DIMENSION(2) :: n_occ_nosmear = -1
223 LOGICAL :: do_smear = .false.
224 INTEGER :: smear_method = -1
225 REAL(kind=dp) :: smear_width = 0.0_dp
226 REAL(kind=dp) :: fixed_mag_mom = -1.0_dp
227 REAL(kind=dp) :: spin_degeneracy = -1.0_dp
228 REAL(kind=dp), DIMENSION(2) :: e_fermi = -1.0_dp
229
230 ! kpoint mesh for chi, eps, W
231 INTEGER, DIMENSION(:), POINTER :: nkp_grid_dos_input => null(), &
232 nkp_grid_chi_eps_w_input => null()
233 INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_w_orig = -1, &
234 nkp_grid_chi_eps_w_extra = -1
235 INTEGER :: nkp_chi_eps_w_orig = -1, &
236 nkp_chi_eps_w_orig_plus_extra = -1, &
237 nkp_chi_eps_w_batch = -1, &
238 num_chi_eps_w_batches = -1, &
239 size_lattice_sum_v = -1
240 TYPE(kpoint_type), POINTER :: kpoints_chi_eps_w => null(), &
241 kpoints_dos => null()
242 LOGICAL :: approx_kp_extrapol = .false.
243
244 REAL(kind=dp) :: wkp_orig = -1.0_dp
245 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
246 wkp_no_extra
247 INTEGER, DIMENSION(:), ALLOCATABLE :: l_ri
248 INTEGER :: input_kp_bs_npoints = -1, &
249 input_kp_bs_n_sp_pts = -1, &
250 nkp_bs_and_dos = -1, &
251 nkp_only_bs = -1, &
252 nkp_only_dos = -1
253 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
254
255 ! parameters for GW band structure calculation with k-points
256 INTEGER :: gw_implementation = -1, &
257 nimages_scf = -1
258 INTEGER, DIMENSION(3) :: periodic = -1
259 LOGICAL :: do_periodic = .false.
260 REAL(kind=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
261
262 ! imaginary time and frequency grids
263 INTEGER :: num_time_freq_points = -1, &
264 num_freq_points_fit = -1
265 TYPE(time_frequency_grid_type) :: time_frequency_grid
266 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: imag_freq_points_fit
267 INTEGER :: nparam_pade = -1, &
268 num_points_per_magnitude = -1
269 REAL(kind=dp) :: freq_max_fit = -1.0_dp, &
270 input_regularization_minimax = -1.0_dp, &
271 regularization_minimax = -1.0_dp, &
272 stabilize_exp = -1.0_dp
273
274 ! filter threshold for matrix-tensor operations
275 REAL(kind=dp) :: eps_filter = -1.0_dp, &
276 eps_atom_grid_2d_mat = -1.0_dp
277
278 ! threshold for inverting ao overlap matrix, RI cfm_1d
279 REAL(kind=dp) :: eps_eigval_mat_s = -1.0_dp, &
280 eps_eigval_mat_ri = -1.0_dp, &
281 input_regularization_ri = -1.0_dp, &
282 regularization_ri = -1.0_dp
283
284 ! global full cfm_1d used in GW
285 TYPE(cp_fm_type) :: fm_s_gamma = cp_fm_type(), &
286 fm_gocc = cp_fm_type(), &
287 fm_gvir = cp_fm_type()
288 TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_gamma = cp_fm_type(), &
289 fm_v_xc_gamma = cp_fm_type(), &
290 fm_mo_coeff_gamma = cp_fm_type()
291 TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
292 TYPE(cp_fm_type) :: fm_ri_ri = cp_fm_type(), &
293 fm_minv_gamma = cp_fm_type(), &
294 fm_chi_gamma_freq = cp_fm_type(), &
295 fm_w_mic_freq = cp_fm_type(), &
296 fm_w_mic_freq_1_extra = cp_fm_type(), &
297 fm_w_mic_freq_1_no_extra = cp_fm_type(), &
298 fm_w_mic_freq_zero = cp_fm_type()
299 TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
300 cfm_work_mo_2 = cp_cfm_type()
301
302 ! global dbcsr cfm_1d used in GW
303 TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
304 mat_ri_ri = dbcsr_p_type()
305 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau => null()
306
307 ! local dbcsr cfm_1d used in GW (local in tensor group)
308 TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
309 mat_ri_ri_tensor = dbcsr_p_type()
310
311 ! tensors for sparse matrix-tensor operations
312#if defined(FTN_NO_DEFAULT_INIT)
313 TYPE(dbt_type) :: t_g, &
314 t_chi, &
315 t_w, &
316 t_ri_ao__ao, &
317 t_ri__ao_ao
318#else
319 TYPE(dbt_type) :: t_g = dbt_type(), &
320 t_chi = dbt_type(), &
321 t_w = dbt_type(), &
322 t_ri_ao__ao = dbt_type(), &
323 t_ri__ao_ao = dbt_type()
324#endif
325
326 ! parameters and data for parallelization
327 INTEGER :: group_size_tensor = -1, &
328 tensor_group_color = -1, &
329 num_tensor_groups = -1
330 REAL(kind=dp) :: input_memory_per_proc_gb = -1.0_dp
331 LOGICAL :: auto_memory_per_proc = .false.
332 TYPE(mp_para_env_type), POINTER :: para_env => null(), &
333 para_env_tensor => null()
334 REAL(kind=dp) :: occupation_3c_int = -1.0_dp, &
335 max_dist_ao_atoms = -1.0_dp, &
336 safety_factor_memory = -1.0_dp
337
338 ! parallelization: atom range i and atom range j for tensor group
339 INTEGER, DIMENSION(2) :: atoms_i = -1, &
340 atoms_j = -1
341 INTEGER :: n_atom_i = -1, &
342 n_intervals_i = -1, &
343 n_atom_j = -1, &
344 n_intervals_j = -1, &
345 n_intervals_inner_loop_atoms = -1, &
346 n_skip_sigma = -1, &
347 n_skip_chi = -1
348 INTEGER, DIMENSION(:, :), ALLOCATABLE :: i_atom_intervals, &
349 j_atom_intervals, &
350 inner_loop_atom_intervals, &
351 atoms_i_t_group, &
352 atoms_j_t_group
353 LOGICAL, DIMENSION(:, :), ALLOCATABLE :: skip_sigma_occ, &
354 skip_sigma_vir, &
355 skip_chi
356 ! rtbse_method (Stepan Marek)
357 INTEGER :: rtp_method = -1
358 ! what PROPERTIES%BSE needs the GW to keep for it; set at init, read at the W(0) and de-init
359 ! sites; the consumer frees both itself once read
360 LOGICAL :: keep_w_freq_zero = .false., &
361 keep_3c_nl = .false.
362
363 ! check-arrays and names for restarting
364 LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
365 calc_chi
366 LOGICAL, DIMENSION(:, :), ALLOCATABLE :: sigma_c_exists
367 LOGICAL :: all_w_exist = .false., &
368 sigma_x_exists = .false., &
369 sigma_c_freq_zero_exists = .false.
370 CHARACTER(LEN=3) :: chi_name = "chi"
371 CHARACTER(LEN=6) :: w_time_name = "W_time"
372 CHARACTER(LEN=7) :: sigma_x_name = "Sigma_x"
373 CHARACTER(LEN=17) :: sigma_c_freq_zero_name = "Sigma_c_freq_zero"
374 CHARACTER(LEN=13) :: sigma_p_name = "Sigma_pos_tau", &
375 sigma_n_name = "Sigma_neg_tau"
376 CHARACTER(LEN=default_path_length) :: prefix = ""
377 INTEGER :: unit_nr = -1
378
379 ! parameters and data for basis sets
380 TYPE(gto_basis_set_p_type), &
381 DIMENSION(:), ALLOCATABLE :: basis_set_ao, &
382 basis_set_ri
383 INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_ao, &
384 sizes_ri
385 TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
386 TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
387 trunc_coulomb = libint_potential_type()
388
389 ! parameters for SOC calculation
390 REAL(kind=dp) :: soc_window_occ = -1.0_dp
391 REAL(kind=dp) :: soc_window_virt = -1.0_dp
392 REAL(kind=dp) :: soc_window_smearing = 1.0_dp/evolt
393 INTEGER :: soc_nbands_occ = -1.0_dp
394 INTEGER :: soc_nbands_virt = -1.0_dp
395
396 ! sizes: mat_V_SOC_xyz: xyz, img
397 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_v_soc_xyz => null()
398 ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
399 TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_soc_spinor_ao
400
401 ! parameters for DOS and PDOS calculation
402 REAL(kind=dp) :: energy_window_dos = -1.0_dp, &
403 energy_step_dos = -1.0_dp, &
404 broadening_dos = -1.0_dp
405
406 ! parameters for LDOS calculation (LDOS: local density of states)
407 INTEGER :: int_ldos_xyz = -1
408 INTEGER, DIMENSION(:), POINTER :: bin_mesh => null()
409 INTEGER :: n_bins_max_for_printing = -1
410 REAL(kind=dp) :: unit_ldos_int_z_inv_ang2_ev = -1.0_dp
411
412 ! parameters for Floquet band structure calculations
413 INTEGER :: max_floquet_index = -1
414 INTEGER :: max_nmo_floquet = -1
415 REAL(kind=dp), DIMENSION(:), POINTER :: floquet_polarisation => null(), &
416 floquet_phi => null()
417 REAL(kind=dp) :: floquet_omega = -1.0_dp, &
418 floquet_amplitude = -1.0_dp, &
419 eps_floquet = -1.0_dp, &
420 broadening_floquet = -1.0_dp, &
421 energy_step_floquet = -1.0_dp, &
422 energy_window_floquet = -1.0_dp, &
423 floquet_mem_fill_fraction = -1.0_dp, &
424 floquet_temperature = -1.0_dp
425 CHARACTER(LEN=default_string_length) :: floquet_dos_file = "", &
426 floquet_qe_file = "", &
427 floquet_bs_file = ""
428
429 ! quantities only needed for small cells and k-point sampling in DFT (tensor_small_cell_full_kp)
430 INTEGER :: nkp_scf_desymm = -1, &
431 nimages_3c = -1, &
432 nimages_scf_desymm = -1, &
433 nimages_delta_r = -1
434 TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => null()
435 INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
436 INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
437 index_to_cell_delta_r
438 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => null(), &
439 cell_to_index_delta_r => null()
440 REAL(kind=dp) :: heuristic_filter_factor = -1.0_dp
441
442 ! tensor_small_cell_full_kp parallelization
443 INTEGER :: n_tasks_delta_r_local = -1
444 INTEGER, DIMENSION(:), ALLOCATABLE :: task_delta_r
445 INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
446 LOGICAL, DIMENSION(:), ALLOCATABLE :: skip_dr_chi, &
447 skip_dr_sigma
448 LOGICAL, DIMENSION(:, :, :), ALLOCATABLE :: skip_dr_r_r2_mxm_chi, &
449 skip_dr_r1_r_mxm_sigma, &
450 skip_dr_r12_s_goccx3c_chi, &
451 skip_dr_r12_s_gvirx3c_chi, &
452 skip_dr_r1_s2_gx3c_sigma
453
454 ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
455 TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
456 TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
457 cfm_ks_kp
458 TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_g_s, &
459 fm_sigma_x_r
460 TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_v_xc_r, &
461 fm_chi_r_t, &
462 fm_mwm_r_t
463 TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_sigma_c_r_neg_tau, &
464 fm_sigma_c_r_pos_tau
465 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
466 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
467
468 END TYPE post_scf_bandstructure_type
469
470 ! Sanity bounds on a quasiparticle gap (Hartree): inverted below -eps_qp_gap, diverged above max_qp_gap
471 REAL(kind=dp), PARAMETER, PUBLIC :: eps_qp_gap = 0.01_dp/evolt, &
472 max_qp_gap = 200.0_dp/evolt
473
474CONTAINS
475
476! **************************************************************************************************
477!> \brief ...
478!> \param bs_env ...
479! **************************************************************************************************
480 SUBROUTINE bs_env_release(bs_env)
481 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
482
483 CHARACTER(LEN=*), PARAMETER :: routinen = 'bs_env_release'
484
485 INTEGER :: handle
486
487 CALL timeset(routinen, handle)
488
489 cpassert(ASSOCIATED(bs_env))
490
491 CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
492 CALL safe_kpoints_release(bs_env%kpoints_DOS)
493 CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
494
495 IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
496 IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
497 IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
498 IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
499 CALL time_frequency_grid_release(bs_env%time_frequency_grid)
500 IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
501 IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
502 IF (ALLOCATED(bs_env%eigenval_GW)) DEALLOCATE (bs_env%eigenval_GW)
503 IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
504 IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
505 IF (ALLOCATED(bs_env%eigenval_evGW0)) DEALLOCATE (bs_env%eigenval_evGW0)
506 IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
507 IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
508 IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
509 IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
510 IF (ALLOCATED(bs_env%min_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%min_RI_idx_from_AO_AO_atom)
511 IF (ALLOCATED(bs_env%max_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%max_RI_idx_from_AO_AO_atom)
512 IF (ALLOCATED(bs_env%min_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%min_AO_idx_from_RI_AO_atom)
513 IF (ALLOCATED(bs_env%max_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%max_AO_idx_from_RI_AO_atom)
514 IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
515 IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
516 IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
517 IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
518 IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
519 IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
520 IF (ALLOCATED(bs_env%skip_chi)) DEALLOCATE (bs_env%skip_chi)
521 IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
522 IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
523 IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
524 IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
525 IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
526 IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
527 IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
528 IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
529 IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
530 IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
531 IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
532 IF (ALLOCATED(bs_env%skip_DR_chi)) DEALLOCATE (bs_env%skip_DR_chi)
533 IF (ALLOCATED(bs_env%skip_DR_Sigma)) DEALLOCATE (bs_env%skip_DR_Sigma)
534 IF (ALLOCATED(bs_env%skip_DR_R_R2_MxM_chi)) DEALLOCATE (bs_env%skip_DR_R_R2_MxM_chi)
535 IF (ALLOCATED(bs_env%skip_DR_R1_R_MxM_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_R_MxM_Sigma)
536 IF (ALLOCATED(bs_env%skip_DR_R12_S_Goccx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Goccx3c_chi)
537 IF (ALLOCATED(bs_env%skip_DR_R12_S_Gvirx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Gvirx3c_chi)
538 IF (ALLOCATED(bs_env%skip_DR_R1_S2_Gx3c_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_S2_Gx3c_Sigma)
539
540 CALL cp_fm_release(bs_env%fm_s_Gamma)
541 CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
542 CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
543 CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
544 CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
545 CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
546 CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
547 CALL cp_fm_release(bs_env%fm_Gocc)
548 CALL cp_fm_release(bs_env%fm_Gvir)
549 CALL cp_fm_release(bs_env%fm_work_mo(1))
550 CALL cp_fm_release(bs_env%fm_work_mo(2))
551 CALL cp_fm_release(bs_env%fm_work_mo(3))
552 CALL cp_fm_release(bs_env%fm_work_mo(4))
553 CALL cp_fm_release(bs_env%fm_RI_RI)
554 CALL cp_fm_release(bs_env%fm_Minv_Gamma)
555 CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
556 CALL cp_fm_release(bs_env%fm_W_MIC_freq)
557 CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
558 CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
559 CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
560 CALL cp_cfm_release(bs_env%cfm_work_mo)
561 CALL cp_cfm_release(bs_env%cfm_work_mo_2)
562
563 CALL safe_fm_destroy_1d(bs_env%fm_G_S)
564 CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
565 CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
566 CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
567 CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
568 CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
569 CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
570
571 CALL t_destroy_2d(bs_env%t_3c_int)
572
573 CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
574 CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
575 CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
576
577 CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
578 CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
579
580 CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
581 CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
582 CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
583
584 CALL mp_para_env_release(bs_env%para_env)
585 IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
586
587 CALL safe_dbt_destroy(bs_env%t_G)
588 CALL safe_dbt_destroy(bs_env%t_chi)
589 CALL safe_dbt_destroy(bs_env%t_W)
590 CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
591 CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
592
593 IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
594 IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
595
596 ! SOC cfm_1d and arrays
597 CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
598 CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
599
600 ! Deallocate RI-RS matrices
601 IF (bs_env%ri_rs%grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_phi_mu_l)
602 IF (bs_env%ri_rs%grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_Z_lP)
603 IF (bs_env%ri_rs%V_grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_V_aux_rtbse)
604 IF (bs_env%ri_rs%W0_grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_W0_grid_rtbse)
605 IF (ALLOCATED(bs_env%ri_rs%grid_points)) DEALLOCATE (bs_env%ri_rs%grid_points)
606 IF (ALLOCATED(bs_env%ri_rs%atomic_grids)) DEALLOCATE (bs_env%ri_rs%atomic_grids)
607 IF (ALLOCATED(bs_env%ri_rs%radius_ao_per_atom)) DEALLOCATE (bs_env%ri_rs%radius_ao_per_atom)
608 IF (ALLOCATED(bs_env%ri_rs%radius_ri_per_atom)) DEALLOCATE (bs_env%ri_rs%radius_ri_per_atom)
609 IF (ALLOCATED(bs_env%ri_rs%chunk_centroids)) DEALLOCATE (bs_env%ri_rs%chunk_centroids)
610 IF (ALLOCATED(bs_env%ri_rs%grid_atom_boundaries)) DEALLOCATE (bs_env%ri_rs%grid_atom_boundaries)
611 NULLIFY (bs_env%ri_rs%atomic_kind_set, bs_env%ri_rs%cell, bs_env%ri_rs%particle_set)
612 IF (ALLOCATED(bs_env%ri_rs%pan_first)) DEALLOCATE (bs_env%ri_rs%pan_first)
613 IF (ALLOCATED(bs_env%ri_rs%pan_last)) DEALLOCATE (bs_env%ri_rs%pan_last)
614 CALL auto_ri_release(bs_env%auto_ri)
615
616 DEALLOCATE (bs_env)
617
618 CALL timestop(handle)
619
620 END SUBROUTINE bs_env_release
621
622! **************************************************************************************************
623!> \brief ...
624!> \param kpoints ...
625! **************************************************************************************************
626 SUBROUTINE safe_kpoints_release(kpoints)
627 TYPE(kpoint_type), POINTER :: kpoints
628
629 IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
630
631 END SUBROUTINE safe_kpoints_release
632
633! **************************************************************************************************
634!> \brief ...
635!> \param dbcsr_p_type_matrix ...
636! **************************************************************************************************
637 SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
638 TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
639
640 IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
641 CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
642 DEALLOCATE (dbcsr_p_type_matrix%matrix)
643 END IF
644
645 END SUBROUTINE release_dbcsr_p_type
646
647! **************************************************************************************************
648!> \brief ...
649!> \param t ...
650! **************************************************************************************************
651 SUBROUTINE safe_dbt_destroy(t)
652 TYPE(dbt_type) :: t
653
654 IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
655
656 END SUBROUTINE safe_dbt_destroy
657
658! **************************************************************************************************
659!> \brief ...
660!> \param dbcsr_array ...
661! **************************************************************************************************
662 SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
663 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
664
665 IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
666
667 END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
668
669! **************************************************************************************************
670!> \brief ...
671!> \param dbcsr_array ...
672! **************************************************************************************************
673 SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
674 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
675
676 IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
677
678 END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
679
680! **************************************************************************************************
681!> \brief ...
682!> \param fm_1d ...
683! **************************************************************************************************
684 SUBROUTINE safe_fm_destroy_1d(fm_1d)
685 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
686
687 INTEGER :: i
688
689 IF (ALLOCATED(fm_1d)) THEN
690 DO i = 1, SIZE(fm_1d, 1)
691 CALL cp_fm_release(fm_1d(i))
692 END DO
693 DEALLOCATE (fm_1d)
694 END IF
695
696 END SUBROUTINE safe_fm_destroy_1d
697
698! **************************************************************************************************
699!> \brief ...
700!> \param fm_2d ...
701! **************************************************************************************************
702 SUBROUTINE safe_fm_destroy_2d(fm_2d)
703 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
704
705 INTEGER :: i, j
706
707 IF (ALLOCATED(fm_2d)) THEN
708 DO i = 1, SIZE(fm_2d, 1)
709 DO j = 1, SIZE(fm_2d, 2)
710 CALL cp_fm_release(fm_2d(i, j))
711 END DO
712 END DO
713 DEALLOCATE (fm_2d)
714 END IF
715
716 END SUBROUTINE safe_fm_destroy_2d
717
718! **************************************************************************************************
719!> \brief ...
720!> \param fm_3d ...
721! **************************************************************************************************
722 SUBROUTINE safe_fm_destroy_3d(fm_3d)
723 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
724
725 INTEGER :: i, j, k
726
727 IF (ALLOCATED(fm_3d)) THEN
728 DO i = 1, SIZE(fm_3d, 1)
729 DO j = 1, SIZE(fm_3d, 2)
730 DO k = 1, SIZE(fm_3d, 3)
731 CALL cp_fm_release(fm_3d(i, j, k))
732 END DO
733 END DO
734 END DO
735 DEALLOCATE (fm_3d)
736 END IF
737
738 END SUBROUTINE safe_fm_destroy_3d
739
740! **************************************************************************************************
741!> \brief ...
742!> \param cfm_1d ...
743! **************************************************************************************************
744 SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
745 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
746
747 INTEGER :: i
748
749 IF (ALLOCATED(cfm_1d)) THEN
750 DO i = 1, SIZE(cfm_1d, 1)
751 CALL cp_cfm_release(cfm_1d(i))
752 END DO
753 DEALLOCATE (cfm_1d)
754 END IF
755
756 END SUBROUTINE safe_cfm_destroy_1d
757
758! **************************************************************************************************
759!> \brief ...
760!> \param cfm_2d ...
761! **************************************************************************************************
762 SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
763 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
764
765 INTEGER :: i, j
766
767 IF (ALLOCATED(cfm_2d)) THEN
768 DO i = 1, SIZE(cfm_2d, 1)
769 DO j = 1, SIZE(cfm_2d, 2)
770 CALL cp_cfm_release(cfm_2d(i, j))
771 END DO
772 END DO
773 DEALLOCATE (cfm_2d)
774 END IF
775
776 END SUBROUTINE safe_cfm_destroy_2d
777
778! **************************************************************************************************
779!> \brief ...
780!> \param t_2d ...
781! **************************************************************************************************
782 SUBROUTINE t_destroy_2d(t_2d)
783 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
784
785 INTEGER :: i, j
786
787 IF (ALLOCATED(t_2d)) THEN
788 DO i = 1, SIZE(t_2d, 1)
789 DO j = 1, SIZE(t_2d, 2)
790 CALL dbt_destroy(t_2d(i, j))
791 END DO
792 END DO
793 DEALLOCATE (t_2d)
794 END IF
795
796 END SUBROUTINE t_destroy_2d
797
798END MODULE post_scf_bandstructure_types
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:183
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
gw_auto_ri_types
Input and persistent data for automatic RI basis optimization.
Definition gw_auto_ri_types.F:13
gw_auto_ri_types::auto_ri_release
subroutine, public auto_ri_release(auto_ri)
Releases all data owned by an optimized AUTO_RI basis.
Definition gw_auto_ri_types.F:63
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::tensor_small_cell_full_kp
integer, parameter, public tensor_small_cell_full_kp
Definition input_constants.F:1151
input_constants::g0w0
integer, parameter, public g0w0
Definition input_constants.F:1151
input_constants::cohsex_off
integer, parameter, public cohsex_off
Definition input_constants.F:1181
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kinds::int_4
integer, parameter, public int_4
Definition kinds.F:51
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::kpoint_release
subroutine, public kpoint_release(kpoint)
Release a kpoint environment, deallocate all data.
Definition kpoint_types.F:317
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2163
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
post_scf_bandstructure_types
Definition post_scf_bandstructure_types.F:13
post_scf_bandstructure_types::bs_env_release
subroutine, public bs_env_release(bs_env)
...
Definition post_scf_bandstructure_types.F:481
post_scf_bandstructure_types::max_qp_gap
real(kind=dp), parameter, public max_qp_gap
Definition post_scf_bandstructure_types.F:471
post_scf_bandstructure_types::eps_qp_gap
real(kind=dp), parameter, public eps_qp_gap
Definition post_scf_bandstructure_types.F:471
qs_tensors_types
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors_types.F:12
time_frequency_grids
Definition and construction of time/frequency grids for correlation methods.
Definition time_frequency_grids.F:13
time_frequency_grids::time_frequency_grid_release
subroutine, public time_frequency_grid_release(grid)
Release all data owned by a time_frequency_grid_type object.
Definition time_frequency_grids.F:57
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:70
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
gw_auto_ri_types::auto_ri_type
Definition gw_auto_ri_types.F:27
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::band_edges_type
Definition post_scf_bandstructure_types.F:61
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:148
post_scf_bandstructure_types::ri_rs_env
Definition post_scf_bandstructure_types.F:83
post_scf_bandstructure_types::ri_rs_grid_opt_type
Definition post_scf_bandstructure_types.F:76
post_scf_bandstructure_types::rirs_grid_type
Definition post_scf_bandstructure_types.F:70
qs_tensors_types::neighbor_list_3c_type
Definition qs_tensors_types.F:63
time_frequency_grids::time_frequency_grid_type
Definition time_frequency_grids.F:30