Line data Source code
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 : ! **************************************************************************************************
13 : MODULE 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 : rtp_method_bse,&
31 : rtp_method_bse_linearized,&
32 : small_cell_full_kp
33 : USE kinds, ONLY: default_path_length,&
34 : default_string_length,&
35 : dp,&
36 : int_4,&
37 : int_8
38 : USE kpoint_types, ONLY: kpoint_release,&
39 : kpoint_type
40 : USE libint_2c_3c, ONLY: libint_potential_type
41 : USE message_passing, ONLY: mp_para_env_release,&
42 : mp_para_env_type
43 : USE particle_types, ONLY: particle_type
44 : USE physcon, ONLY: angstrom,&
45 : evolt
46 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
47 : USE time_frequency_grids, ONLY: time_frequency_grid_release,&
48 : time_frequency_grid_type
49 : #include "./base/base_uses.f90"
50 :
51 : IMPLICIT NONE
52 :
53 : PRIVATE
54 :
55 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
56 :
57 : PUBLIC :: post_scf_bandstructure_type, ri_rs_env, &
58 : rirs_grid_type, ri_rs_grid_opt_type, band_edges_type, data_3_type, bs_env_release
59 :
60 : ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
61 : ! indirect band gap (IDBG)
62 : TYPE band_edges_type
63 : REAL(KIND=dp) :: VBM = -1.0_dp, &
64 : CBM = -1.0_dp, &
65 : DBG = -1.0_dp, &
66 : IDBG = -1.0_dp
67 : END TYPE band_edges_type
68 :
69 : ! data type for storing 3-index quantities for small-cell, full-k-points GW code
70 : TYPE data_3_type
71 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
72 : END TYPE data_3_type
73 :
74 : ! data types for GW RI-RS code
75 : TYPE rirs_grid_type
76 : INTEGER :: npts = 0
77 : REAL(KIND=dp), ALLOCATABLE :: raw_points(:, :)
78 : END TYPE rirs_grid_type
79 :
80 : ! Input for the optional in-memory GW RI-RS grid optimization.
81 : TYPE ri_rs_grid_opt_type
82 : LOGICAL :: enabled = .FALSE.
83 : REAL(KIND=dp) :: cutoff_atomic_cluster = 3.0_dp/angstrom
84 : INTEGER :: max_iter = 100
85 : CHARACTER(LEN=2), ALLOCATABLE :: grid_elements(:)
86 : INTEGER, ALLOCATABLE :: grid_npoints(:)
87 : END TYPE ri_rs_grid_opt_type
88 :
89 : TYPE ri_rs_env
90 :
91 : ! Input parameters for RI-RS
92 : INTEGER :: grid_select = 1
93 : REAL(KIND=dp) :: tikhonov = 1.0E-08_dp
94 : REAL(KIND=dp) :: cutoff_radius_ri_rs = -1.0_dp
95 : REAL(KIND=dp) :: cutoff_radius_ri_ao = -1.0_dp
96 : INTEGER :: n_procs_per_atom_z_lp = -1
97 : INTEGER :: n_panels = 1
98 : LOGICAL :: keep_sparsity_rirs = .TRUE.
99 : REAL(KIND=dp) :: cutoff_radius_v_w = -1.0_dp
100 : REAL(KIND=dp) :: cutoff_radius_g_w = -1.0_dp
101 : CHARACTER(LEN=default_string_length) :: grid_file_suffix = ""
102 : TYPE(ri_rs_grid_opt_type) :: grid_opt
103 :
104 : ! Non-owning geometry references used by RI-RS grid setup and optimization.
105 : ! They remain owned by qs_env and must never be deallocated here.
106 : TYPE(cell_type), POINTER :: cell => NULL()
107 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set => NULL()
108 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set => NULL()
109 :
110 : ! Eigenvalue self-consistency (evGW0): G is rebuilt from the quasiparticle energies of
111 : ! the previous cycle while W stays frozen at the RPA@DFT level.
112 : INTEGER :: evgw0_iter = 20
113 : REAL(KIND=dp) :: evgw0_eps_iter = 5.0E-5_dp
114 : ! index of the running evGW0 cycle
115 : INTEGER :: evgw0_i_iter = 0
116 :
117 : ! Data types for cutoffs based DBCSR matrices
118 : REAL(KIND=dp), ALLOCATABLE :: chunk_centroids(:, :)
119 : ! Centers of atom-blocked AO/RI matrices for CUTOFF_RADIUS_G_W.
120 : REAL(KIND=dp), ALLOCATABLE :: atom_centers(:, :)
121 : INTEGER, ALLOCATABLE :: grid_atom_boundaries(:)
122 : INTEGER, ALLOCATABLE :: pan_first(:), pan_last(:)
123 :
124 : ! Atom-specific grids used directly by the GW grid assembler
125 : TYPE(rirs_grid_type), ALLOCATABLE :: grid_cache(:)
126 :
127 : ! Data types for storing RI-RS matrices
128 : TYPE(dbcsr_type) :: mat_phi_mu_l
129 : TYPE(dbcsr_type) :: mat_Z_lP
130 : REAL(KIND=dp), ALLOCATABLE :: grid_points(:, :)
131 : LOGICAL :: Z_lP_exists = .FALSE.
132 :
133 : ! Per-atom spatial extent of the most diffuse Gaussian primitive in each basis
134 : REAL(KIND=dp), ALLOCATABLE :: radius_ao_per_atom(:)
135 : REAL(KIND=dp), ALLOCATABLE :: radius_ri_per_atom(:)
136 :
137 : ! Precomputed grid-basis kernels for RT-BSE
138 : ! mat_V_aux_rtbse(P, Q) = truncated-Coulomb V_PQ with M^-1 sandwich (RI x RI);
139 : ! the Hartree grid kernel Z V Z^T is applied factorized, never materialized
140 : ! mat_W0_grid_rtbse(l, l') = sum_PQ Z_lP W^{w=0}_PQ Z_l'Q
141 : TYPE(dbcsr_type) :: mat_V_aux_rtbse
142 : TYPE(dbcsr_type) :: mat_W0_grid_rtbse
143 : LOGICAL :: rtbse_kernels_ready = .FALSE.
144 : ! RTBSE%EPS_FILTER_RHO: cuts Delta-rho_AO in compute_sigma_ri_rs, upstream of the projection
145 : ! the Hartree shares, so it cuts SEX and Hartree alike.
146 : REAL(KIND=dp) :: eps_filter_rho = -1.0_dp
147 : ! RTBSE%CUTOFF_RADIUS_W0 (bohr): drops grid block pairs of W0 beyond this centroid distance.
148 : ! BSE-kernel-only -- the GW quasiparticle energies use their own &GW CUTOFF_RADIUS_* family.
149 : REAL(KIND=dp) :: cutoff_radius_w0 = -1.0_dp
150 : ! Set TRUE once mat_phi_mu_l and mat_Z_lP have been populated in memory (by GW RI-RS
151 : ! or on-demand by the RT-BSE RI-RS kernel path).
152 : LOGICAL :: grid_built = .FALSE.
153 : ! Independent toggles for V_grid / W0_grid availability
154 : LOGICAL :: V_grid_built = .FALSE.
155 : LOGICAL :: W0_grid_built = .FALSE.
156 :
157 : END TYPE ri_rs_env
158 :
159 : TYPE post_scf_bandstructure_type
160 :
161 : ! decide which calculations will be done
162 : LOGICAL :: do_gw = .FALSE., &
163 : do_soc = .FALSE., &
164 : do_ldos = .FALSE., &
165 : do_gw_ri_rs = .FALSE., &
166 : do_dos_pdos = .FALSE., &
167 : do_floquet = .FALSE.
168 :
169 : ! various eigenvalues computed in GW code, some depend on k-points
170 : ! and have therefore three dimensions (band index, k-point, spin)
171 : !
172 : ! eigenval_GW carries the quasiparticle energies of the highest-level GW flavour requested
173 : ! eigenval_G0W0 - the G0W0 result
174 : ! eigenval_evGW0 - the evGW0 result
175 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_Gamma
176 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
177 : eigenval_GW, &
178 : eigenval_G0W0, &
179 : eigenval_evGW0, &
180 : eigenval_HF
181 : TYPE(band_edges_type), DIMENSION(2) :: band_edges_scf_Gamma = band_edges_type()
182 : TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
183 : band_edges_GW = band_edges_type(), &
184 : band_edges_HF = band_edges_type()
185 :
186 : ! parameters that influence the GW flavor
187 : LOGICAL :: do_hedin_shift = .FALSE.
188 : ! which GW flavour was requested; constants from input_constants (G0W0, evGW0, ...)
189 : INTEGER :: gw_flavour = G0W0
190 :
191 : ! parameters for RI-RS implementation of GW
192 : TYPE(ri_rs_env) :: ri_rs
193 :
194 : ! Parameters for automatic RI basis set optimization.
195 : TYPE(auto_ri_type) :: auto_ri = auto_ri_type()
196 :
197 : ! DBCSR ships each rank's matrix panel in one MPI message whose length is stored in a
198 : ! 32-bit default INTEGER (dbcsr_mpiwrap.F: msglen = SIZE(buffer)). Exceeding this ceiling
199 : ! overflows the count to a negative/garbage value and multiply_cannon segfaults. This is
200 : ! that hard limit in elements (= HUGE(int_4) = 2^31-1), the same bound DBCSR uses
201 : ! internally as mp_max_memory_size. Panel sizing keeps every per-rank message below it.
202 : INTEGER(KIND=int_8) :: dbcsr_msg_elem_limit = &
203 : INT(HUGE(0_int_4), int_8)
204 :
205 : ! general parameters on molecular orbitals and basis sets
206 : ! Number of real states; entries above it are linear-dependency placeholders, not states.
207 : INTEGER :: n_mo_retained = -1
208 : INTEGER :: n_ao = -1, &
209 : n_RI = -1, &
210 : n_spin = -1, &
211 : n_atom = -1, &
212 : max_AO_bf_per_atom = -1
213 : INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
214 : i_ao_end_from_atom, &
215 : i_RI_start_from_atom, &
216 : i_RI_end_from_atom
217 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: min_RI_idx_from_AO_AO_atom, &
218 : max_RI_idx_from_AO_AO_atom, &
219 : min_AO_idx_from_RI_AO_atom, &
220 : max_AO_idx_from_RI_AO_atom
221 : INTEGER, DIMENSION(2) :: n_occ = -1, &
222 : n_vir = -1
223 : REAL(KIND=dp) :: spin_degeneracy = -1.0_dp
224 : REAL(KIND=dp), DIMENSION(2) :: e_fermi = -1.0_dp
225 :
226 : ! kpoint mesh for chi, eps, W
227 : INTEGER, DIMENSION(:), POINTER :: nkp_grid_DOS_input => NULL(), &
228 : nkp_grid_chi_eps_W_input => NULL()
229 : INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = -1, &
230 : nkp_grid_chi_eps_W_extra = -1
231 : INTEGER :: nkp_chi_eps_W_orig = -1, &
232 : nkp_chi_eps_W_extra = -1, &
233 : nkp_chi_eps_W_orig_plus_extra = -1, &
234 : nkp_chi_eps_W_batch = -1, &
235 : num_chi_eps_W_batches = -1, &
236 : size_lattice_sum_V = -1
237 : TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
238 : kpoints_DOS => NULL()
239 : LOGICAL :: approx_kp_extrapol = .FALSE.
240 :
241 : REAL(KIND=dp) :: wkp_orig = -1.0_dp
242 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
243 : wkp_no_extra
244 : INTEGER, DIMENSION(:), ALLOCATABLE :: l_RI
245 : INTEGER :: input_kp_bs_npoints = -1, &
246 : input_kp_bs_n_sp_pts = -1, &
247 : nkp_bs_and_DOS = -1, &
248 : nkp_only_bs = -1, &
249 : nkp_only_DOS = -1
250 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
251 :
252 : ! parameters for GW band structure calculation of small unit cell (with multiple unit cell)
253 : INTEGER :: small_cell_full_kp_or_large_cell_Gamma = -1, &
254 : nimages_scf = -1
255 : INTEGER, DIMENSION(3) :: periodic = -1
256 : LOGICAL :: do_periodic = .FALSE.
257 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
258 :
259 : ! imaginary time and frequency grids
260 : INTEGER :: num_time_freq_points = -1, &
261 : num_freq_points_fit = -1
262 : TYPE(time_frequency_grid_type) :: time_frequency_grid
263 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_freq_points_fit
264 : INTEGER :: nparam_pade = -1, &
265 : num_points_per_magnitude = -1
266 : REAL(KIND=dp) :: freq_max_fit = -1.0_dp, &
267 : input_regularization_minimax = -1.0_dp, &
268 : regularization_minimax = -1.0_dp, &
269 : stabilize_exp = -1.0_dp
270 :
271 : ! filter threshold for matrix-tensor operations
272 : REAL(KIND=dp) :: eps_filter = -1.0_dp, &
273 : eps_atom_grid_2d_mat = -1.0_dp
274 :
275 : ! threshold for inverting ao overlap matrix, RI cfm_1d
276 : REAL(KIND=dp) :: eps_eigval_mat_s = -1.0_dp, &
277 : eps_eigval_mat_RI = -1.0_dp, &
278 : input_regularization_RI = -1.0_dp, &
279 : regularization_RI = -1.0_dp
280 :
281 : ! global full cfm_1d used in GW
282 : TYPE(cp_fm_type) :: fm_s_Gamma = cp_fm_type(), &
283 : fm_Gocc = cp_fm_type(), &
284 : fm_Gvir = cp_fm_type()
285 : TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_Gamma = cp_fm_type(), &
286 : fm_V_xc_Gamma = cp_fm_type(), &
287 : fm_mo_coeff_Gamma = cp_fm_type()
288 : TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
289 : TYPE(cp_fm_type) :: fm_RI_RI = cp_fm_type(), &
290 : fm_Minv_Gamma = cp_fm_type(), &
291 : fm_chi_Gamma_freq = cp_fm_type(), &
292 : fm_W_MIC_freq = cp_fm_type(), &
293 : fm_W_MIC_freq_1_extra = cp_fm_type(), &
294 : fm_W_MIC_freq_1_no_extra = cp_fm_type(), &
295 : fm_W_MIC_freq_zero = cp_fm_type(), &
296 : fm_h_G0W0_Gamma = cp_fm_type()
297 : TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
298 : cfm_work_mo_2 = cp_cfm_type()
299 :
300 : ! global dbcsr cfm_1d used in GW
301 : TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
302 : mat_RI_RI = dbcsr_p_type()
303 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau => NULL()
304 :
305 : ! local dbcsr cfm_1d used in GW (local in tensor group)
306 : TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
307 : mat_RI_RI_tensor = dbcsr_p_type()
308 :
309 : ! tensors for sparse matrix-tensor operations
310 : #if defined(FTN_NO_DEFAULT_INIT)
311 : TYPE(dbt_type) :: t_G, &
312 : t_chi, &
313 : t_W, &
314 : t_RI_AO__AO, &
315 : t_RI__AO_AO
316 : #else
317 : TYPE(dbt_type) :: t_G = dbt_type(), &
318 : t_chi = dbt_type(), &
319 : t_W = dbt_type(), &
320 : t_RI_AO__AO = dbt_type(), &
321 : t_RI__AO_AO = dbt_type()
322 : #endif
323 :
324 : ! parameters and data for parallelization
325 : INTEGER :: group_size_tensor = -1, &
326 : tensor_group_color = -1, &
327 : num_tensor_groups = -1
328 : REAL(KIND=dp) :: input_memory_per_proc_GB = -1.0_dp
329 : LOGICAL :: auto_memory_per_proc = .FALSE.
330 : TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
331 : para_env_tensor => NULL()
332 : REAL(KIND=dp) :: occupation_3c_int = -1.0_dp, &
333 : max_dist_AO_atoms = -1.0_dp, &
334 : safety_factor_memory = -1.0_dp
335 :
336 : ! parallelization: atom range i and atom range j for tensor group
337 : INTEGER, DIMENSION(2) :: atoms_i = -1, &
338 : atoms_j = -1
339 : INTEGER :: n_atom_i = -1, &
340 : n_intervals_i = -1, &
341 : n_atom_j = -1, &
342 : n_intervals_j = -1, &
343 : n_atom_per_interval_ij = -1, &
344 : n_intervals_inner_loop_atoms = -1, &
345 : n_atom_per_IL_interval = -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 : ! Marek : rtbse_method
357 : INTEGER :: rtp_method = -1
358 :
359 : ! check-arrays and names for restarting
360 : LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
361 : calc_chi
362 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: Sigma_c_exists
363 : LOGICAL :: all_W_exist = .FALSE., &
364 : Sigma_x_exists = .FALSE.
365 : CHARACTER(LEN=3) :: chi_name = "chi"
366 : CHARACTER(LEN=6) :: W_time_name = "W_time"
367 : CHARACTER(LEN=7) :: Sigma_x_name = "Sigma_x"
368 : CHARACTER(LEN=13) :: Sigma_p_name = "Sigma_pos_tau", &
369 : Sigma_n_name = "Sigma_neg_tau"
370 : CHARACTER(LEN=default_path_length) :: prefix = ""
371 : INTEGER :: unit_nr = -1
372 :
373 : ! parameters and data for basis sets
374 : TYPE(gto_basis_set_p_type), &
375 : DIMENSION(:), ALLOCATABLE :: basis_set_AO, &
376 : basis_set_RI
377 : INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_AO, &
378 : sizes_RI
379 : TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
380 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
381 : trunc_coulomb = libint_potential_type()
382 :
383 : ! parameters for SOC calculation
384 : REAL(KIND=dp) :: soc_window_occ = -1.0_dp
385 : REAL(KIND=dp) :: soc_window_virt = -1.0_dp
386 : REAL(KIND=dp) :: soc_window_smearing = 1.0_dp/evolt
387 : ! sizes: mat_V_SOC_xyz: xyz, img
388 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
389 : TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo = cp_fm_type()
390 : ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
391 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_SOC_spinor_ao
392 : TYPE(band_edges_type) :: band_edges_scf_SOC = band_edges_type(), &
393 : band_edges_GW_SOC = band_edges_type()
394 :
395 : ! parameters for DOS and PDOS calculation
396 : REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
397 : energy_step_DOS = -1.0_dp, &
398 : broadening_DOS = -1.0_dp
399 :
400 : ! parameters for LDOS calculation (LDOS: local density of states)
401 : INTEGER :: int_ldos_xyz = -1
402 : INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
403 : INTEGER :: n_bins_max_for_printing = -1
404 : REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV = -1.0_dp
405 :
406 : ! parameters for Floquet band structure calculations
407 : INTEGER :: max_floquet_index = -1
408 : REAL(KIND=dp), DIMENSION(:), POINTER :: floquet_polarisation => NULL(), &
409 : floquet_phi => NULL()
410 : REAL(KIND=dp) :: floquet_omega = -1.0_dp, &
411 : floquet_amplitude = -1.0_dp, &
412 : eps_floquet = -1.0_dp, &
413 : broadening_floquet = -1.0_dp, &
414 : energy_step_floquet = -1.0_dp, &
415 : energy_window_floquet = -1.0_dp, &
416 : floquet_mem_fill_fraction = -1.0_dp, &
417 : floquet_temperature = -1.0_dp
418 : CHARACTER(LEN=default_string_length) :: floquet_dos_file = "", &
419 : floquet_qe_file = "", &
420 : floquet_bs_file = ""
421 :
422 : ! quantities only needed for small cells and k-point sampling in DFT (small_cell_full_kp)
423 : INTEGER :: nkp_scf_desymm = -1, &
424 : nimages_3c = -1, &
425 : nimages_scf_desymm = -1, &
426 : nimages_Delta_R = -1
427 : TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => NULL(), &
428 : kpoints_scf_desymm_2 => NULL()
429 : INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
430 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
431 : index_to_cell_Delta_R
432 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
433 : cell_to_index_Delta_R => NULL()
434 : REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
435 :
436 : ! small_cell_full_kp parallelization
437 : INTEGER :: n_tasks_Delta_R_local = -1
438 : INTEGER, DIMENSION(:), ALLOCATABLE :: task_Delta_R
439 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
440 : LOGICAL, DIMENSION(:), ALLOCATABLE :: skip_DR_chi, &
441 : skip_DR_Sigma
442 : LOGICAL, DIMENSION(:, :, :), ALLOCATABLE :: skip_DR_R_R2_MxM_chi, &
443 : skip_DR_R1_R_MxM_Sigma, &
444 : skip_DR_R12_S_Goccx3c_chi, &
445 : skip_DR_R12_S_Gvirx3c_chi, &
446 : skip_DR_R1_S2_Gx3c_Sigma
447 :
448 : ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
449 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
450 : TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
451 : cfm_ks_kp
452 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_G_S, &
453 : fm_Sigma_x_R
454 : TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_V_xc_R, &
455 : fm_chi_R_t, &
456 : fm_MWM_R_t
457 : TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_Sigma_c_R_neg_tau, &
458 : fm_Sigma_c_R_pos_tau
459 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
460 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
461 :
462 : END TYPE post_scf_bandstructure_type
463 :
464 : ! Sanity bounds on a quasiparticle gap (Hartree): inverted below -eps_qp_gap, diverged above max_qp_gap
465 : REAL(KIND=dp), PARAMETER, PUBLIC :: eps_qp_gap = 0.01_dp/evolt, &
466 : max_qp_gap = 200.0_dp/evolt
467 :
468 : CONTAINS
469 :
470 : ! **************************************************************************************************
471 : !> \brief ...
472 : !> \param bs_env ...
473 : ! **************************************************************************************************
474 124 : SUBROUTINE bs_env_release(bs_env)
475 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
476 :
477 : CHARACTER(LEN=*), PARAMETER :: routineN = 'bs_env_release'
478 :
479 : INTEGER :: handle
480 :
481 124 : CALL timeset(routineN, handle)
482 :
483 124 : CPASSERT(ASSOCIATED(bs_env))
484 :
485 124 : CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
486 124 : CALL safe_kpoints_release(bs_env%kpoints_DOS)
487 124 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
488 124 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm_2)
489 :
490 124 : IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
491 124 : IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
492 124 : IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
493 124 : IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
494 124 : CALL time_frequency_grid_release(bs_env%time_frequency_grid)
495 124 : IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
496 124 : IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
497 124 : IF (ALLOCATED(bs_env%eigenval_GW)) DEALLOCATE (bs_env%eigenval_GW)
498 124 : IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
499 124 : IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
500 124 : IF (ALLOCATED(bs_env%eigenval_evGW0)) DEALLOCATE (bs_env%eigenval_evGW0)
501 124 : IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
502 124 : IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
503 124 : IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
504 124 : IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
505 124 : IF (ALLOCATED(bs_env%min_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%min_RI_idx_from_AO_AO_atom)
506 124 : IF (ALLOCATED(bs_env%max_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%max_RI_idx_from_AO_AO_atom)
507 124 : IF (ALLOCATED(bs_env%min_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%min_AO_idx_from_RI_AO_atom)
508 124 : IF (ALLOCATED(bs_env%max_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%max_AO_idx_from_RI_AO_atom)
509 124 : IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
510 124 : IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
511 124 : IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
512 124 : IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
513 124 : IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
514 124 : IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
515 124 : IF (ALLOCATED(bs_env%skip_chi)) DEALLOCATE (bs_env%skip_chi)
516 124 : IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
517 124 : IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
518 124 : IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
519 124 : IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
520 124 : IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
521 124 : IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
522 124 : IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
523 124 : IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
524 124 : IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
525 124 : IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
526 124 : IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
527 124 : IF (ALLOCATED(bs_env%skip_DR_chi)) DEALLOCATE (bs_env%skip_DR_chi)
528 124 : IF (ALLOCATED(bs_env%skip_DR_Sigma)) DEALLOCATE (bs_env%skip_DR_Sigma)
529 124 : IF (ALLOCATED(bs_env%skip_DR_R_R2_MxM_chi)) DEALLOCATE (bs_env%skip_DR_R_R2_MxM_chi)
530 124 : IF (ALLOCATED(bs_env%skip_DR_R1_R_MxM_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_R_MxM_Sigma)
531 124 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Goccx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Goccx3c_chi)
532 124 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Gvirx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Gvirx3c_chi)
533 124 : IF (ALLOCATED(bs_env%skip_DR_R1_S2_Gx3c_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_S2_Gx3c_Sigma)
534 :
535 124 : CALL cp_fm_release(bs_env%fm_s_Gamma)
536 124 : CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
537 124 : CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
538 124 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
539 124 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
540 124 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
541 124 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
542 124 : CALL cp_fm_release(bs_env%fm_Gocc)
543 124 : CALL cp_fm_release(bs_env%fm_Gvir)
544 124 : CALL cp_fm_release(bs_env%fm_work_mo(1))
545 124 : CALL cp_fm_release(bs_env%fm_work_mo(2))
546 124 : CALL cp_fm_release(bs_env%fm_work_mo(3))
547 124 : CALL cp_fm_release(bs_env%fm_work_mo(4))
548 124 : CALL cp_fm_release(bs_env%fm_RI_RI)
549 124 : CALL cp_fm_release(bs_env%fm_Minv_Gamma)
550 124 : CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
551 124 : CALL cp_fm_release(bs_env%fm_W_MIC_freq)
552 124 : IF (bs_env%rtp_method == rtp_method_bse .OR. bs_env%rtp_method == rtp_method_bse_linearized) THEN
553 72 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
554 : END IF
555 124 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
556 124 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
557 124 : CALL cp_cfm_release(bs_env%cfm_work_mo)
558 124 : CALL cp_cfm_release(bs_env%cfm_work_mo_2)
559 :
560 124 : CALL safe_fm_destroy_1d(bs_env%fm_G_S)
561 124 : CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
562 124 : CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
563 124 : CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
564 124 : CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
565 124 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
566 124 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
567 :
568 124 : CALL t_destroy_2d(bs_env%t_3c_int)
569 :
570 124 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
571 124 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
572 124 : CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
573 :
574 124 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
575 124 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
576 :
577 124 : CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
578 124 : CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
579 124 : CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
580 :
581 124 : CALL mp_para_env_release(bs_env%para_env)
582 124 : IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
583 :
584 124 : CALL safe_dbt_destroy(bs_env%t_G)
585 124 : CALL safe_dbt_destroy(bs_env%t_chi)
586 124 : CALL safe_dbt_destroy(bs_env%t_W)
587 124 : CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
588 124 : CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
589 :
590 124 : IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
591 124 : IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
592 :
593 : ! SOC cfm_1d and arrays
594 124 : CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
595 124 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(1))
596 124 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(2))
597 124 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
598 124 : CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
599 :
600 : ! Deallocate RI-RS matrices
601 124 : IF (bs_env%ri_rs%grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_phi_mu_l)
602 124 : IF (bs_env%ri_rs%grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_Z_lP)
603 124 : IF (bs_env%ri_rs%V_grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_V_aux_rtbse)
604 124 : IF (bs_env%ri_rs%W0_grid_built) CALL dbcsr_release(bs_env%ri_rs%mat_W0_grid_rtbse)
605 124 : IF (ALLOCATED(bs_env%ri_rs%grid_points)) DEALLOCATE (bs_env%ri_rs%grid_points)
606 124 : IF (ALLOCATED(bs_env%ri_rs%grid_cache)) DEALLOCATE (bs_env%ri_rs%grid_cache)
607 124 : IF (ALLOCATED(bs_env%ri_rs%radius_ao_per_atom)) DEALLOCATE (bs_env%ri_rs%radius_ao_per_atom)
608 124 : IF (ALLOCATED(bs_env%ri_rs%radius_ri_per_atom)) DEALLOCATE (bs_env%ri_rs%radius_ri_per_atom)
609 124 : IF (ALLOCATED(bs_env%ri_rs%chunk_centroids)) DEALLOCATE (bs_env%ri_rs%chunk_centroids)
610 124 : IF (ALLOCATED(bs_env%ri_rs%atom_centers)) DEALLOCATE (bs_env%ri_rs%atom_centers)
611 124 : IF (ALLOCATED(bs_env%ri_rs%grid_atom_boundaries)) DEALLOCATE (bs_env%ri_rs%grid_atom_boundaries)
612 124 : NULLIFY (bs_env%ri_rs%atomic_kind_set, bs_env%ri_rs%cell, bs_env%ri_rs%particle_set)
613 124 : IF (ALLOCATED(bs_env%ri_rs%pan_first)) DEALLOCATE (bs_env%ri_rs%pan_first)
614 124 : IF (ALLOCATED(bs_env%ri_rs%pan_last)) DEALLOCATE (bs_env%ri_rs%pan_last)
615 124 : CALL auto_ri_release(bs_env%auto_ri)
616 :
617 124 : DEALLOCATE (bs_env)
618 :
619 124 : CALL timestop(handle)
620 :
621 124 : END SUBROUTINE bs_env_release
622 :
623 : ! **************************************************************************************************
624 : !> \brief ...
625 : !> \param kpoints ...
626 : ! **************************************************************************************************
627 496 : SUBROUTINE safe_kpoints_release(kpoints)
628 : TYPE(kpoint_type), POINTER :: kpoints
629 :
630 496 : IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
631 :
632 496 : END SUBROUTINE safe_kpoints_release
633 :
634 : ! **************************************************************************************************
635 : !> \brief ...
636 : !> \param dbcsr_p_type_matrix ...
637 : ! **************************************************************************************************
638 496 : SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
639 : TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
640 :
641 496 : IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
642 414 : CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
643 414 : DEALLOCATE (dbcsr_p_type_matrix%matrix)
644 : END IF
645 :
646 496 : END SUBROUTINE release_dbcsr_p_type
647 :
648 : ! **************************************************************************************************
649 : !> \brief ...
650 : !> \param t ...
651 : ! **************************************************************************************************
652 620 : SUBROUTINE safe_dbt_destroy(t)
653 : TYPE(dbt_type) :: t
654 :
655 620 : IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
656 :
657 620 : END SUBROUTINE safe_dbt_destroy
658 :
659 : ! **************************************************************************************************
660 : !> \brief ...
661 : !> \param dbcsr_array ...
662 : ! **************************************************************************************************
663 124 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
664 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
665 :
666 124 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
667 :
668 124 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
669 :
670 : ! **************************************************************************************************
671 : !> \brief ...
672 : !> \param dbcsr_array ...
673 : ! **************************************************************************************************
674 124 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
675 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
676 :
677 124 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
678 :
679 124 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
680 :
681 : ! **************************************************************************************************
682 : !> \brief ...
683 : !> \param fm_1d ...
684 : ! **************************************************************************************************
685 248 : SUBROUTINE safe_fm_destroy_1d(fm_1d)
686 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
687 :
688 : INTEGER :: i
689 :
690 248 : IF (ALLOCATED(fm_1d)) THEN
691 320 : DO i = 1, SIZE(fm_1d, 1)
692 320 : CALL cp_fm_release(fm_1d(i))
693 : END DO
694 32 : DEALLOCATE (fm_1d)
695 : END IF
696 :
697 248 : END SUBROUTINE safe_fm_destroy_1d
698 :
699 : ! **************************************************************************************************
700 : !> \brief ...
701 : !> \param fm_2d ...
702 : ! **************************************************************************************************
703 372 : SUBROUTINE safe_fm_destroy_2d(fm_2d)
704 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
705 :
706 : INTEGER :: i, j
707 :
708 372 : IF (ALLOCATED(fm_2d)) THEN
709 864 : DO i = 1, SIZE(fm_2d, 1)
710 3264 : DO j = 1, SIZE(fm_2d, 2)
711 3216 : CALL cp_fm_release(fm_2d(i, j))
712 : END DO
713 : END DO
714 48 : DEALLOCATE (fm_2d)
715 : END IF
716 :
717 372 : END SUBROUTINE safe_fm_destroy_2d
718 :
719 : ! **************************************************************************************************
720 : !> \brief ...
721 : !> \param fm_3d ...
722 : ! **************************************************************************************************
723 248 : SUBROUTINE safe_fm_destroy_3d(fm_3d)
724 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
725 :
726 : INTEGER :: i, j, k
727 :
728 248 : IF (ALLOCATED(fm_3d)) THEN
729 320 : DO i = 1, SIZE(fm_3d, 1)
730 2192 : DO j = 1, SIZE(fm_3d, 2)
731 4032 : DO k = 1, SIZE(fm_3d, 3)
732 3744 : CALL cp_fm_release(fm_3d(i, j, k))
733 : END DO
734 : END DO
735 : END DO
736 32 : DEALLOCATE (fm_3d)
737 : END IF
738 :
739 248 : END SUBROUTINE safe_fm_destroy_3d
740 :
741 : ! **************************************************************************************************
742 : !> \brief ...
743 : !> \param cfm_1d ...
744 : ! **************************************************************************************************
745 248 : SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
746 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
747 :
748 : INTEGER :: i
749 :
750 248 : IF (ALLOCATED(cfm_1d)) THEN
751 716 : DO i = 1, SIZE(cfm_1d, 1)
752 716 : CALL cp_cfm_release(cfm_1d(i))
753 : END DO
754 40 : DEALLOCATE (cfm_1d)
755 : END IF
756 :
757 248 : END SUBROUTINE safe_cfm_destroy_1d
758 :
759 : ! **************************************************************************************************
760 : !> \brief ...
761 : !> \param cfm_2d ...
762 : ! **************************************************************************************************
763 248 : SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
764 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
765 :
766 : INTEGER :: i, j
767 :
768 248 : IF (ALLOCATED(cfm_2d)) THEN
769 740 : DO i = 1, SIZE(cfm_2d, 1)
770 1444 : DO j = 1, SIZE(cfm_2d, 2)
771 1408 : CALL cp_cfm_release(cfm_2d(i, j))
772 : END DO
773 : END DO
774 36 : DEALLOCATE (cfm_2d)
775 : END IF
776 :
777 248 : END SUBROUTINE safe_cfm_destroy_2d
778 :
779 : ! **************************************************************************************************
780 : !> \brief ...
781 : !> \param t_2d ...
782 : ! **************************************************************************************************
783 124 : SUBROUTINE t_destroy_2d(t_2d)
784 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
785 :
786 : INTEGER :: i, j
787 :
788 124 : IF (ALLOCATED(t_2d)) THEN
789 194 : DO i = 1, SIZE(t_2d, 1)
790 2260 : DO j = 1, SIZE(t_2d, 2)
791 2244 : CALL dbt_destroy(t_2d(i, j))
792 : END DO
793 : END DO
794 2082 : DEALLOCATE (t_2d)
795 : END IF
796 :
797 124 : END SUBROUTINE t_destroy_2d
798 :
799 0 : END MODULE post_scf_bandstructure_types
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