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 Types and set/get functions for HFX
10 : !> \par History
11 : !> 04.2008 created [Manuel Guidon]
12 : !> 05.2019 Moved erfc_cutoff to common/mathlib (A. Bussy)
13 : !> \author Manuel Guidon
14 : ! **************************************************************************************************
15 : MODULE hfx_types
16 : USE atomic_kind_types, ONLY: atomic_kind_type,&
17 : get_atomic_kind,&
18 : get_atomic_kind_set
19 : USE basis_set_types, ONLY: get_gto_basis_set,&
20 : gto_basis_set_p_type,&
21 : gto_basis_set_type
22 : USE bibliography, ONLY: bussy2023,&
23 : cite_reference,&
24 : guidon2008,&
25 : guidon2009
26 : USE cell_types, ONLY: cell_type,&
27 : get_cell,&
28 : plane_distance,&
29 : scaled_to_real
30 : USE cp_array_utils, ONLY: cp_1d_logical_p_type
31 : USE cp_control_types, ONLY: dft_control_type
32 : USE cp_dbcsr_api, ONLY: dbcsr_release,&
33 : dbcsr_type
34 : USE cp_files, ONLY: close_file,&
35 : file_exists,&
36 : open_file
37 : USE cp_log_handling, ONLY: cp_get_default_logger,&
38 : cp_logger_type
39 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
40 : cp_print_key_unit_nr
41 : USE cp_units, ONLY: cp_unit_from_cp2k
42 : USE dbt_api, ONLY: &
43 : dbt_create, dbt_default_distvec, dbt_destroy, dbt_distribution_destroy, &
44 : dbt_distribution_new, dbt_distribution_type, dbt_mp_dims_create, dbt_pgrid_create, &
45 : dbt_pgrid_destroy, dbt_pgrid_type, dbt_type
46 : USE hfx_helpers, ONLY: count_cells_perd,&
47 : next_image_cell_perd
48 : USE input_constants, ONLY: &
49 : do_hfx_auto_shells, do_potential_coulomb, do_potential_gaussian, do_potential_id, &
50 : do_potential_long, do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, &
51 : do_potential_short, do_potential_truncated, hfx_ri_do_2c_diag, hfx_ri_do_2c_iter
52 : USE input_cp2k_hfx, ONLY: ri_mo,&
53 : ri_pmat
54 : USE input_section_types, ONLY: section_vals_get,&
55 : section_vals_get_subs_vals,&
56 : section_vals_type,&
57 : section_vals_val_get
58 : USE kinds, ONLY: default_path_length,&
59 : default_string_length,&
60 : dp,&
61 : int_8
62 : USE libint_2c_3c, ONLY: compare_potential_types,&
63 : libint_potential_type
64 : USE libint_wrapper, ONLY: &
65 : cp_libint_cleanup_eri, cp_libint_cleanup_eri1, cp_libint_init_eri, cp_libint_init_eri1, &
66 : cp_libint_set_contrdepth, cp_libint_static_cleanup, cp_libint_static_init, cp_libint_t, &
67 : prim_data_f_size
68 : USE machine, ONLY: m_chdir,&
69 : m_getcwd
70 : USE mathlib, ONLY: erfc_cutoff
71 : USE message_passing, ONLY: mp_cart_type,&
72 : mp_para_env_type
73 : USE orbital_pointers, ONLY: nco,&
74 : ncoset,&
75 : nso
76 : USE particle_methods, ONLY: get_particle_set
77 : USE particle_types, ONLY: particle_type
78 : USE physcon, ONLY: a_bohr
79 : USE qs_integral_utils, ONLY: basis_set_list_setup
80 : USE qs_kind_types, ONLY: get_qs_kind,&
81 : get_qs_kind_set,&
82 : qs_kind_type
83 : USE qs_tensors_types, ONLY: &
84 : create_2c_tensor, create_3c_tensor, create_tensor_batches, default_block_size, &
85 : distribution_3d_create, distribution_3d_destroy, distribution_3d_type, pgf_block_sizes, &
86 : split_block_sizes
87 : USE string_utilities, ONLY: compress
88 : USE t_c_g0, ONLY: free_C0
89 :
90 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
91 :
92 : #include "./base/base_uses.f90"
93 :
94 : IMPLICIT NONE
95 : PRIVATE
96 : PUBLIC :: hfx_type, hfx_create, hfx_release, &
97 : hfx_set_distr_energy, &
98 : hfx_set_distr_forces, &
99 : hfx_cell_type, hfx_distribution, &
100 : hfx_potential_type, hfx_screening_type, &
101 : hfx_memory_type, hfx_load_balance_type, hfx_general_type, &
102 : hfx_container_type, hfx_cache_type, &
103 : hfx_basis_type, parse_memory_section, &
104 : hfx_init_container, &
105 : hfx_basis_info_type, hfx_screen_coeff_type, &
106 : hfx_reset_memory_usage_counter, pair_list_type, pair_list_element_type, &
107 : pair_set_list_type, hfx_p_kind, hfx_2D_map, hfx_pgf_list, &
108 : hfx_pgf_product_list, hfx_block_range_type, &
109 : alloc_containers, dealloc_containers, hfx_task_list_type, init_t_c_g0_lmax, &
110 : hfx_create_neighbor_cells, hfx_create_basis_types, hfx_release_basis_types, &
111 : hfx_ri_type, hfx_compression_type, block_ind_type, hfx_ri_init, hfx_ri_release, &
112 : compare_hfx_sections
113 :
114 : #define CACHE_SIZE 1024
115 : #define BITS_MAX_VAL 6
116 :
117 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_types'
118 : INTEGER, PARAMETER, PUBLIC :: max_atom_block = 32
119 : INTEGER, PARAMETER, PUBLIC :: max_images = 27
120 : REAL(dp), PARAMETER, PUBLIC :: log_zero = -1000.0_dp
121 : REAL(dp), PARAMETER, PUBLIC :: powell_min_log = -20.0_dp
122 : REAL(KIND=dp), DIMENSION(0:10), &
123 : PARAMETER, PUBLIC :: mul_fact = [1.0_dp, &
124 : 1.1781_dp, &
125 : 1.3333_dp, &
126 : 1.4726_dp, &
127 : 1.6000_dp, &
128 : 1.7181_dp, &
129 : 1.8286_dp, &
130 : 1.9328_dp, &
131 : 2.0317_dp, &
132 : 2.1261_dp, &
133 : 2.2165_dp]
134 :
135 : INTEGER, SAVE :: init_t_c_g0_lmax = -1
136 :
137 : !***
138 :
139 : ! **************************************************************************************************
140 : TYPE hfx_potential_type
141 : INTEGER :: potential_type = do_potential_coulomb !! 1/r/ erfc(wr)/r ...
142 : REAL(dp) :: omega = 0.0_dp !! w
143 : REAL(dp) :: scale_coulomb = 0.0_dp !! scaling factor for mixed potential
144 : REAL(dp) :: scale_longrange = 0.0_dp !! scaling factor for mixed potential
145 : REAL(dp) :: scale_gaussian = 0.0_dp!! scaling factor for mixed potential
146 : REAL(dp) :: cutoff_radius = 0.0_dp!! cutoff radius if cutoff potential in use
147 : CHARACTER(default_path_length) :: filename = ""
148 : END TYPE hfx_potential_type
149 :
150 : ! **************************************************************************************************
151 : TYPE hfx_screening_type
152 : REAL(dp) :: eps_schwarz = 0.0_dp !! threshold
153 : REAL(dp) :: eps_schwarz_forces = 0.0_dp !! threshold
154 : LOGICAL :: do_p_screening_forces = .FALSE. !! screen on P^2 ?
155 : LOGICAL :: do_initial_p_screening = .FALSE. !! screen on initial guess?
156 : END TYPE hfx_screening_type
157 :
158 : ! **************************************************************************************************
159 : TYPE hfx_memory_type
160 : INTEGER :: max_memory = 0 !! user def max memory MiB
161 : INTEGER(int_8) :: max_compression_counter = 0_int_8 !! corresponding number of reals
162 : INTEGER(int_8) :: final_comp_counter_energy = 0_int_8
163 : LOGICAL :: do_all_on_the_fly = .FALSE. !! max mem == 0 ?
164 : REAL(dp) :: eps_storage_scaling = 0.0_dp
165 : INTEGER :: cache_size = 0
166 : INTEGER :: bits_max_val = 0
167 : INTEGER :: actual_memory_usage = 0
168 : INTEGER :: actual_memory_usage_disk = 0
169 : INTEGER(int_8) :: max_compression_counter_disk = 0_int_8
170 : LOGICAL :: do_disk_storage = .FALSE.
171 : CHARACTER(len=default_path_length) :: storage_location = ""
172 : INTEGER(int_8) :: ram_counter = 0_int_8
173 : INTEGER(int_8) :: ram_counter_forces = 0_int_8
174 : INTEGER(int_8) :: size_p_screen = 0_int_8
175 : LOGICAL :: treat_forces_in_core = .FALSE.
176 : LOGICAL :: recalc_forces = .FALSE.
177 : END TYPE hfx_memory_type
178 :
179 : ! **************************************************************************************************
180 : TYPE hfx_periodic_type
181 : INTEGER :: number_of_shells = -1 !! number of periodic image cells
182 : LOGICAL :: do_periodic = .FALSE. !! periodic ?
183 : INTEGER :: perd(3) = -1 !! x,xy,xyz,...
184 : INTEGER :: mode = -1
185 : REAL(dp) :: R_max_stress = 0.0_dp
186 : INTEGER :: number_of_shells_from_input = 0
187 : END TYPE hfx_periodic_type
188 :
189 : ! **************************************************************************************************
190 : TYPE hfx_load_balance_type
191 : INTEGER :: nbins = 0
192 : INTEGER :: block_size = 0
193 : INTEGER :: nblocks = 0
194 : LOGICAL :: rtp_redistribute = .FALSE.
195 : LOGICAL :: blocks_initialized = .FALSE.
196 : LOGICAL :: do_randomize = .FALSE.
197 : END TYPE hfx_load_balance_type
198 :
199 : ! **************************************************************************************************
200 : TYPE hfx_general_type
201 : REAL(dp) :: fraction = 0.0_dp !! for hybrids
202 : LOGICAL :: treat_lsd_in_core = .FALSE.
203 : END TYPE hfx_general_type
204 :
205 : ! **************************************************************************************************
206 : TYPE hfx_cell_type
207 : REAL(dp) :: cell(3) = 0.0_dp
208 : REAL(dp) :: cell_r(3) = 0.0_dp
209 : END TYPE hfx_cell_type
210 :
211 : ! **************************************************************************************************
212 : TYPE hfx_distribution
213 : INTEGER(int_8) :: istart = 0_int_8
214 : INTEGER(int_8) :: number_of_atom_quartets = 0_int_8
215 : INTEGER(int_8) :: cost = 0_int_8
216 : REAL(KIND=dp) :: time_first_scf = 0.0_dp
217 : REAL(KIND=dp) :: time_other_scf = 0.0_dp
218 : REAL(KIND=dp) :: time_forces = 0.0_dp
219 : INTEGER(int_8) :: ram_counter = 0_int_8
220 : END TYPE hfx_distribution
221 :
222 : ! **************************************************************************************************
223 : TYPE pair_list_element_type
224 : INTEGER, DIMENSION(2) :: pair = 0
225 : INTEGER, DIMENSION(2) :: set_bounds = 0
226 : INTEGER, DIMENSION(2) :: kind_pair = 0
227 : REAL(KIND=dp) :: r1(3) = 0.0_dp, r2(3) = 0.0_dp
228 : REAL(KIND=dp) :: dist2 = 0.0_dp
229 : END TYPE pair_list_element_type
230 :
231 : ! **************************************************************************************************
232 : TYPE pair_set_list_type
233 : INTEGER, DIMENSION(2) :: pair = 0
234 : END TYPE pair_set_list_type
235 :
236 : ! **************************************************************************************************
237 : TYPE pair_list_type
238 : TYPE(pair_list_element_type), DIMENSION(max_atom_block**2) :: elements = pair_list_element_type()
239 : INTEGER :: n_element = 0
240 : END TYPE pair_list_type
241 :
242 : ! **************************************************************************************************
243 : TYPE hfx_cache_type
244 : INTEGER(int_8), DIMENSION(CACHE_SIZE) :: DATA = 0_int_8
245 : INTEGER :: element_counter = 0
246 : END TYPE hfx_cache_type
247 :
248 : ! **************************************************************************************************
249 : TYPE hfx_container_node
250 : TYPE(hfx_container_node), POINTER :: next => NULL(), prev => NULL()
251 : INTEGER(int_8), DIMENSION(CACHE_SIZE) :: DATA = 0_int_8
252 : END TYPE hfx_container_node
253 :
254 : ! **************************************************************************************************
255 : TYPE hfx_container_type
256 : TYPE(hfx_container_node), POINTER :: first => NULL(), current => NULL()
257 : INTEGER :: element_counter = 0
258 : INTEGER(int_8) :: file_counter = 0
259 : CHARACTER(LEN=5) :: desc = ""
260 : INTEGER :: unit = -1
261 : CHARACTER(default_path_length) :: filename = ""
262 : END TYPE hfx_container_type
263 :
264 : ! **************************************************************************************************
265 : TYPE hfx_basis_type
266 : INTEGER, DIMENSION(:), POINTER :: lmax => NULL()
267 : INTEGER, DIMENSION(:), POINTER :: lmin => NULL()
268 : INTEGER, DIMENSION(:), POINTER :: npgf => NULL()
269 : INTEGER :: nset = 0
270 : REAL(dp), DIMENSION(:, :), POINTER :: zet => NULL()
271 : INTEGER, DIMENSION(:), POINTER :: nsgf => NULL()
272 : INTEGER, DIMENSION(:, :), POINTER :: first_sgf => NULL()
273 : REAL(dp), DIMENSION(:, :), POINTER :: sphi => NULL()
274 : INTEGER :: nsgf_total = 0
275 : INTEGER, DIMENSION(:, :), POINTER :: nl => NULL()
276 : INTEGER, DIMENSION(:, :), POINTER :: nsgfl => NULL()
277 : INTEGER, DIMENSION(:), POINTER :: nshell => NULL()
278 : REAL(dp), DIMENSION(:, :, :, :), POINTER &
279 : :: sphi_ext => NULL()
280 : REAL(dp), DIMENSION(:), POINTER :: set_radius => NULL()
281 : REAL(dp), DIMENSION(:, :), POINTER :: pgf_radius => NULL()
282 : REAL(dp) :: kind_radius = 0.0_dp
283 : END TYPE hfx_basis_type
284 :
285 : ! **************************************************************************************************
286 : TYPE hfx_basis_info_type
287 : INTEGER :: max_set = 0
288 : INTEGER :: max_sgf = 0
289 : INTEGER :: max_am = 0
290 : END TYPE hfx_basis_info_type
291 :
292 : ! **************************************************************************************************
293 : TYPE hfx_screen_coeff_type
294 : REAL(dp) :: x(2) = 0.0_dp
295 : END TYPE hfx_screen_coeff_type
296 :
297 : ! **************************************************************************************************
298 : TYPE hfx_p_kind
299 : REAL(dp), DIMENSION(:, :, :, :), POINTER :: p_kind => NULL()
300 : END TYPE hfx_p_kind
301 :
302 : ! **************************************************************************************************
303 : TYPE hfx_2D_map
304 : INTEGER, DIMENSION(:), POINTER :: iatom_list => NULL()
305 : INTEGER, DIMENSION(:), POINTER :: jatom_list => NULL()
306 : END TYPE hfx_2D_map
307 :
308 : ! **************************************************************************************************
309 : TYPE hfx_pgf_image
310 : REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp
311 : REAL(dp) :: rab2 = 0.0_dp
312 : REAL(dp) :: S1234 = 0.0_dp
313 : REAL(dp) :: P(3) = 0.0_dp
314 : REAL(dp) :: R = 0.0_dp
315 : REAL(dp) :: pgf_max = 0.0_dp
316 : REAL(dp), DIMENSION(3) :: bcell = 0.0_dp
317 : END TYPE hfx_pgf_image
318 :
319 : ! **************************************************************************************************
320 : TYPE hfx_pgf_list
321 : TYPE(hfx_pgf_image), DIMENSION(:), POINTER &
322 : :: image_list => NULL()
323 : INTEGER :: nimages = 0
324 : REAL(dp) :: zetapzetb = 0.0_dp
325 : REAL(dp) :: ZetaInv = 0.0_dp
326 : REAL(dp) :: zeta = 0.0_dp, zetb = 0.0_dp
327 : INTEGER :: ipgf = 0, jpgf = 0
328 : END TYPE hfx_pgf_list
329 :
330 : ! **************************************************************************************************
331 : TYPE hfx_pgf_product_list
332 : REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp, rc(3) = 0.0_dp, rd(3) = 0.0_dp
333 : REAL(dp) :: ZetapEtaInv = 0.0_dp
334 : REAL(dp) :: Rho = 0.0_dp, RhoInv = 0.0_dp
335 : REAL(dp) :: P(3) = 0.0_dp, Q(3) = 0.0_dp, W(3) = 0.0_dp
336 : REAL(dp) :: AB(3) = 0.0_dp, CD(3) = 0.0_dp
337 : REAL(dp) :: Fm(prim_data_f_size) = 0.0_dp
338 : END TYPE hfx_pgf_product_list
339 :
340 : ! **************************************************************************************************
341 : TYPE hfx_block_range_type
342 : INTEGER :: istart = 0, iend = 0
343 : INTEGER(int_8) :: cost = 0_int_8
344 : END TYPE hfx_block_range_type
345 :
346 : ! **************************************************************************************************
347 : TYPE hfx_task_list_type
348 : INTEGER :: thread_id = 0
349 : INTEGER :: bin_id = 0
350 : INTEGER(int_8) :: cost = 0_int_8
351 : END TYPE hfx_task_list_type
352 :
353 : TYPE :: hfx_compression_type
354 : TYPE(hfx_container_type), DIMENSION(:), &
355 : POINTER :: maxval_container => NULL()
356 : TYPE(hfx_cache_type), DIMENSION(:), &
357 : POINTER :: maxval_cache => NULL()
358 : TYPE(hfx_container_type), DIMENSION(:, :), &
359 : POINTER :: integral_containers => NULL()
360 : TYPE(hfx_cache_type), DIMENSION(:, :), &
361 : POINTER :: integral_caches => NULL()
362 : TYPE(hfx_container_type), POINTER :: maxval_container_disk => NULL()
363 : TYPE(hfx_cache_type) :: maxval_cache_disk = hfx_cache_type()
364 : TYPE(hfx_cache_type) :: integral_caches_disk(64) = hfx_cache_type()
365 : TYPE(hfx_container_type), POINTER, &
366 : DIMENSION(:) :: integral_containers_disk => NULL()
367 : END TYPE hfx_compression_type
368 :
369 : TYPE :: block_ind_type
370 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind
371 : END TYPE block_ind_type
372 :
373 : TYPE hfx_ri_type
374 : ! input parameters (see input_cp2k_hfx)
375 : REAL(KIND=dp) :: filter_eps = 0.0_dp, filter_eps_2c = 0.0_dp, filter_eps_storage = 0.0_dp, filter_eps_mo = 0.0_dp, &
376 : eps_lanczos = 0.0_dp, eps_pgf_orb = 0.0_dp, eps_eigval = 0.0_dp, kp_RI_range = 0.0_dp, &
377 : kp_image_range = 0.0_dp, kp_bump_rad = 0.0_dp
378 : INTEGER :: t2c_sqrt_order = 0, max_iter_lanczos = 0, flavor = 0, unit_nr_dbcsr = -1, unit_nr = -1, &
379 : min_bsize = 0, max_bsize_MO = 0, t2c_method = 0, nelectron_total = 0, input_flavor = 0, &
380 : ncell_RI = 0, nimg = 0, kp_stack_size = 0, nimg_nze = 0, kp_ngroups = 1
381 : LOGICAL :: check_2c_inv = .FALSE., calc_condnum = .FALSE.
382 :
383 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type()
384 :
385 : ! input parameters from hfx
386 : TYPE(libint_potential_type) :: hfx_pot = libint_potential_type() ! interaction potential
387 : REAL(KIND=dp) :: eps_schwarz = 0.0_dp ! integral screening threshold
388 : REAL(KIND=dp) :: eps_schwarz_forces = 0.0_dp ! integral derivatives screening threshold
389 :
390 : LOGICAL :: same_op = .FALSE. ! whether RI operator is same as HF potential
391 :
392 : ! default process grid used for 3c tensors
393 : TYPE(dbt_pgrid_type), POINTER :: pgrid => NULL()
394 : TYPE(dbt_pgrid_type), POINTER :: pgrid_2d => NULL()
395 :
396 : ! distributions for (RI | AO AO) 3c integral tensor (non split)
397 : TYPE(distribution_3d_type) :: dist_3d = distribution_3d_type()
398 : TYPE(dbt_distribution_type) :: dist
399 :
400 : ! block sizes for RI and AO tensor dimensions (split)
401 : INTEGER, DIMENSION(:), ALLOCATABLE :: bsizes_RI, bsizes_AO, bsizes_RI_split, bsizes_AO_split, &
402 : bsizes_RI_fit, bsizes_AO_fit
403 :
404 : ! KP RI-HFX basis info
405 : INTEGER, DIMENSION(:), ALLOCATABLE :: img_to_RI_cell, present_images, idx_to_img, img_to_idx, &
406 : RI_cell_to_img
407 :
408 : ! KP RI-HFX cost information for a given atom pair i,j at a given cell b
409 : REAL(dp), DIMENSION(:, :, :), ALLOCATABLE :: kp_cost
410 :
411 : ! KP distribution of iatom (of i,j atom pairs) to subgroups
412 : TYPE(cp_1d_logical_p_type), DIMENSION(:), ALLOCATABLE :: iatom_to_subgroup
413 :
414 : ! KP 3c tensors replicated on the subgroups
415 : TYPE(dbt_type), DIMENSION(:), ALLOCATABLE :: kp_t_3c_int
416 :
417 : ! Note: changed static DIMENSION(1,1) of dbt_type to allocatables as workaround for gfortran 8.3.0,
418 : ! with static dimension gfortran gets stuck during compilation
419 :
420 : ! 2c tensors in (AO | AO) format
421 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: rho_ao_t, ks_t
422 :
423 : ! 2c tensors in (RI | RI) format for forces
424 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_inv
425 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_pot
426 :
427 : ! 2c tensor in matrix format for K-points RI-HFX
428 : TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: kp_mat_2c_pot
429 :
430 : ! 2c tensor in (RI | RI) format for contraction
431 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_int
432 :
433 : ! 3c integral tensor in (AO RI | AO) format for contraction
434 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_1
435 : TYPE(block_ind_type), DIMENSION(:, :), ALLOCATABLE :: blk_indices
436 : TYPE(dbt_pgrid_type), POINTER :: pgrid_1 => NULL()
437 :
438 : ! 3c integral tensor in ( AO | RI AO) (MO) or (AO RI | AO) (RHO) format for contraction
439 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_2
440 : TYPE(dbt_pgrid_type), POINTER :: pgrid_2 => NULL()
441 :
442 : ! 3c integral tensor in ( RI | AO AO ) format for contraction
443 : TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_3
444 :
445 : ! 3c integral tensor in (RI | MO AO ) format for contraction
446 : TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_int_mo
447 : TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_RI
448 : TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS
449 : TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS_copy
450 :
451 : ! optional: sections for output handling
452 : ! alternatively set unit_nr_dbcsr (for logging tensor operations) and unit_nr (for general
453 : ! output) directly
454 : TYPE(section_vals_type), POINTER :: ri_section => NULL(), hfx_section => NULL()
455 :
456 : ! types of primary and auxiliary basis
457 : CHARACTER(len=default_string_length) :: orb_basis_type = "", ri_basis_type = ""
458 :
459 : ! memory reduction factor
460 : INTEGER :: n_mem_input = 0, n_mem = 0, n_mem_RI = 0, n_mem_flavor_switch = 0
461 :
462 : ! offsets for memory batches
463 : INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem_block, ends_array_mem_block
464 : INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem, ends_array_mem
465 :
466 : INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_RI_mem_block, ends_array_RI_mem_block
467 : INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_RI_mem, ends_array_RI_mem
468 :
469 : INTEGER(int_8) :: dbcsr_nflop = 0_int_8
470 : REAL(dp) :: dbcsr_time = 0.0_dp
471 : INTEGER :: num_pe = 0
472 : TYPE(hfx_compression_type), DIMENSION(:, :), ALLOCATABLE :: store_3c
473 :
474 : END TYPE hfx_ri_type
475 :
476 : ! **************************************************************************************************
477 : !> \brief stores some data used in construction of Kohn-Sham matrix
478 : !> \param potential_parameter stores information on the potential (1/r, erfc(wr)/r
479 : !> \param screening_parameter stores screening infos such as epsilon
480 : !> \param memory_parameter stores infos on memory used for in-core calculations
481 : !> \param periodic_parameter stores information on how to apply pbc
482 : !> \param load_balance_parameter contains infos for Monte Carlo simulated annealing
483 : !> \param general_paramter at the moment stores the fraction of HF amount to be included
484 : !> \param maxval_container stores the maxvals in compressed form
485 : !> \param maxval_cache cache for maxvals in decompressed form
486 : !> \param integral_containers 64 containers for compressed integrals
487 : !> \param integral_caches 64 caches for decompressed integrals
488 : !> \param neighbor_cells manages handling of periodic cells
489 : !> \param distribution_energy stores information on parallelization of energy
490 : !> \param distribution_forces stores information on parallelization of forces
491 : !> \param initial_p stores the initial guess if requested
492 : !> \param is_assoc_atomic_block reflects KS sparsity
493 : !> \param number_of_p_entries Size of P matrix
494 : !> \param n_rep_hf Number of HFX replicas
495 : !> \param b_first_load_balance_x flag to indicate if it is enough just to update
496 : !> the distribution of the integrals
497 : !> \param full_ks_x full ks matrices
498 : !> \param lib libint type for eris
499 : !> \param basis_info contains information for basis sets
500 : !> \param screen_funct_coeffs_pgf pgf based near field screening coefficients
501 : !> \param pair_dist_radii_pgf pgf based radii coefficients of pair distributions
502 : !> \param screen_funct_coeffs_set set based near field screening coefficients
503 : !> \param screen_funct_coeffs_kind kind based near field screening coefficients
504 : !> \param screen_funct_is_initialized flag that indicates if the coefficients
505 : !> have already been fitted
506 : !> \par History
507 : !> 11.2006 created [Manuel Guidon]
508 : !> 02.2009 completely rewritten due to new screening
509 : !> \author Manuel Guidon
510 : ! **************************************************************************************************
511 : TYPE hfx_type
512 : TYPE(hfx_potential_type) :: potential_parameter = hfx_potential_type()
513 : TYPE(hfx_screening_type) :: screening_parameter = hfx_screening_type()
514 : TYPE(hfx_memory_type) :: memory_parameter = hfx_memory_type()
515 : TYPE(hfx_periodic_type) :: periodic_parameter = hfx_periodic_type()
516 : TYPE(hfx_load_balance_type) :: load_balance_parameter = hfx_load_balance_type()
517 : TYPE(hfx_general_type) :: general_parameter = hfx_general_type()
518 :
519 : TYPE(hfx_compression_type) :: store_ints = hfx_compression_type()
520 : TYPE(hfx_compression_type) :: store_forces = hfx_compression_type()
521 :
522 : TYPE(hfx_cell_type), DIMENSION(:), &
523 : POINTER :: neighbor_cells => NULL()
524 : TYPE(hfx_distribution), DIMENSION(:), &
525 : POINTER :: distribution_energy => NULL()
526 : TYPE(hfx_distribution), DIMENSION(:), &
527 : POINTER :: distribution_forces => NULL()
528 : INTEGER, DIMENSION(:, :), POINTER :: is_assoc_atomic_block => NULL()
529 : INTEGER :: number_of_p_entries = 0
530 : TYPE(hfx_basis_type), DIMENSION(:), &
531 : POINTER :: basis_parameter => NULL()
532 : INTEGER :: n_rep_hf = 0
533 : LOGICAL :: b_first_load_balance_energy = .FALSE., &
534 : b_first_load_balance_forces = .FALSE.
535 : REAL(dp), DIMENSION(:, :), POINTER :: full_ks_alpha => NULL()
536 : REAL(dp), DIMENSION(:, :), POINTER :: full_ks_beta => NULL()
537 : TYPE(cp_libint_t) :: lib
538 : TYPE(hfx_basis_info_type) :: basis_info = hfx_basis_info_type()
539 : TYPE(hfx_screen_coeff_type), &
540 : DIMENSION(:, :, :, :, :, :), POINTER :: screen_funct_coeffs_pgf => NULL(), &
541 : pair_dist_radii_pgf => NULL()
542 : TYPE(hfx_screen_coeff_type), &
543 : DIMENSION(:, :, :, :), POINTER :: screen_funct_coeffs_set => NULL()
544 : TYPE(hfx_screen_coeff_type), &
545 : DIMENSION(:, :), POINTER :: screen_funct_coeffs_kind => NULL()
546 : LOGICAL :: screen_funct_is_initialized = .FALSE.
547 : TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p => NULL()
548 : TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p_forces => NULL()
549 : INTEGER, DIMENSION(:), POINTER :: map_atom_to_kind_atom => NULL()
550 : TYPE(hfx_2D_map), DIMENSION(:), POINTER :: map_atoms_to_cpus => NULL()
551 : INTEGER, DIMENSION(:, :), POINTER :: atomic_block_offset => NULL()
552 : INTEGER, DIMENSION(:, :, :, :), POINTER :: set_offset => NULL()
553 : INTEGER, DIMENSION(:), POINTER :: block_offset => NULL()
554 : TYPE(hfx_block_range_type), DIMENSION(:), &
555 : POINTER :: blocks => NULL()
556 : TYPE(hfx_task_list_type), DIMENSION(:), &
557 : POINTER :: task_list => NULL()
558 : REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom => NULL(), pmax_atom_forces => NULL()
559 : TYPE(cp_libint_t) :: lib_deriv
560 : REAL(dp), DIMENSION(:, :), POINTER :: pmax_block => NULL()
561 : LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list => NULL()
562 : LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list_forces => NULL()
563 : LOGICAL :: do_hfx_ri = .FALSE.
564 : TYPE(hfx_ri_type), POINTER :: ri_data => NULL()
565 : END TYPE hfx_type
566 :
567 : CONTAINS
568 :
569 : ! **************************************************************************************************
570 : !> \brief - This routine allocates and initializes all types in hfx_data
571 : !> \param x_data contains all relevant data structures for hfx runs
572 : !> \param para_env ...
573 : !> \param hfx_section input section
574 : !> \param atomic_kind_set ...
575 : !> \param qs_kind_set ...
576 : !> \param particle_set ...
577 : !> \param dft_control ...
578 : !> \param cell ...
579 : !> \param orb_basis ...
580 : !> \param ri_basis ...
581 : !> \param nelectron_total ...
582 : !> \param nkp_grid ...
583 : !> \par History
584 : !> 09.2007 created [Manuel Guidon]
585 : !> 01.2024 pushed basis set decision outside of routine, keeps default as
586 : !> orb_basis = "ORB" and ri_basis = "AUX_FIT"
587 : !> No more ADMM references!
588 : !> \author Manuel Guidon
589 : !> \note
590 : !> - All POINTERS and ALLOCATABLES are allocated, even if their size is
591 : !> unknown at invocation time
592 : ! **************************************************************************************************
593 1412 : SUBROUTINE hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, &
594 : particle_set, dft_control, cell, orb_basis, ri_basis, &
595 : nelectron_total, nkp_grid)
596 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
597 : TYPE(mp_para_env_type) :: para_env
598 : TYPE(section_vals_type), POINTER :: hfx_section
599 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
600 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
601 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
602 : TYPE(dft_control_type), POINTER :: dft_control
603 : TYPE(cell_type), POINTER :: cell
604 : CHARACTER(LEN=*), OPTIONAL :: orb_basis, ri_basis
605 : INTEGER, OPTIONAL :: nelectron_total
606 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
607 :
608 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_create'
609 :
610 : CHARACTER(LEN=512) :: error_msg
611 : CHARACTER(LEN=default_path_length) :: char_val
612 : CHARACTER(LEN=default_string_length) :: orb_basis_type, ri_basis_type
613 : INTEGER :: handle, i, i_thread, iatom, ikind, int_val, irep, jkind, max_set, n_rep_hf, &
614 : n_threads, natom, natom_a, natom_b, nkind, nseta, nsetb, pbc_shells, storage_id
615 1412 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom2kind, kind_of
616 : LOGICAL :: do_ri, explicit, logic_val
617 : REAL(dp) :: real_val
618 : TYPE(hfx_type), POINTER :: actual_x_data
619 : TYPE(section_vals_type), POINTER :: hf_pbc_section, hf_sub_section, &
620 : hfx_ri_section
621 :
622 1412 : CALL timeset(routineN, handle)
623 :
624 1412 : CALL cite_reference(Guidon2008)
625 1412 : CALL cite_reference(Guidon2009)
626 :
627 1412 : natom = SIZE(particle_set)
628 :
629 : !! There might be 2 hf sections
630 1412 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
631 1412 : n_threads = 1
632 1412 : !$ n_threads = omp_get_max_threads()
633 :
634 1412 : CALL section_vals_val_get(hfx_section, "RI%_SECTION_PARAMETERS_", l_val=do_ri)
635 1412 : IF (do_ri) n_threads = 1 ! RI implementation does not use threads
636 :
637 1412 : IF (PRESENT(orb_basis)) THEN
638 1412 : orb_basis_type = orb_basis
639 : ELSE
640 0 : orb_basis_type = "ORB"
641 : END IF
642 1412 : IF (PRESENT(ri_basis)) THEN
643 0 : ri_basis_type = ri_basis
644 : ELSE
645 1412 : ri_basis_type = "RI_HFX"
646 : END IF
647 :
648 5978418 : ALLOCATE (x_data(n_rep_hf, n_threads))
649 2824 : DO i_thread = 1, n_threads
650 4246 : DO irep = 1, n_rep_hf
651 1422 : actual_x_data => x_data(irep, i_thread)
652 : !! Get data from input file
653 : !!
654 : !! GENERAL params
655 1422 : CALL section_vals_val_get(hfx_section, "FRACTION", r_val=real_val, i_rep_section=irep)
656 1422 : actual_x_data%general_parameter%fraction = real_val
657 1422 : actual_x_data%n_rep_hf = n_rep_hf
658 :
659 1422 : NULLIFY (actual_x_data%map_atoms_to_cpus)
660 :
661 1422 : CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=logic_val, i_rep_section=irep)
662 1422 : actual_x_data%general_parameter%treat_lsd_in_core = logic_val
663 :
664 1422 : hfx_ri_section => section_vals_get_subs_vals(hfx_section, "RI")
665 1422 : CALL section_vals_val_get(hfx_ri_section, "_SECTION_PARAMETERS_", l_val=actual_x_data%do_hfx_ri)
666 :
667 : !! MEMORY section
668 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "MEMORY", i_rep_section=irep)
669 : CALL parse_memory_section(actual_x_data%memory_parameter, hf_sub_section, storage_id, i_thread, &
670 1422 : n_threads, para_env, irep, skip_disk=.FALSE., skip_in_core_forces=.FALSE.)
671 :
672 : !! PERIODIC section
673 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
674 1422 : CALL section_vals_val_get(hf_sub_section, "NUMBER_OF_SHELLS", i_val=int_val)
675 1422 : actual_x_data%periodic_parameter%number_of_shells = int_val
676 1422 : actual_x_data%periodic_parameter%mode = int_val
677 1422 : CALL get_cell(cell=cell, periodic=actual_x_data%periodic_parameter%perd)
678 5688 : IF (SUM(actual_x_data%periodic_parameter%perd) == 0) THEN
679 996 : actual_x_data%periodic_parameter%do_periodic = .FALSE.
680 : ELSE
681 426 : actual_x_data%periodic_parameter%do_periodic = .TRUE.
682 : END IF
683 :
684 : !! SCREENING section
685 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "SCREENING", i_rep_section=irep)
686 1422 : CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ", r_val=real_val)
687 1422 : actual_x_data%screening_parameter%eps_schwarz = real_val
688 1422 : CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ_FORCES", r_val=real_val, explicit=explicit)
689 1422 : IF (explicit) THEN
690 196 : actual_x_data%screening_parameter%eps_schwarz_forces = real_val
691 : ELSE
692 : actual_x_data%screening_parameter%eps_schwarz_forces = &
693 1226 : 100._dp*actual_x_data%screening_parameter%eps_schwarz
694 : END IF
695 1422 : CALL section_vals_val_get(hf_sub_section, "SCREEN_P_FORCES", l_val=logic_val)
696 1422 : actual_x_data%screening_parameter%do_p_screening_forces = logic_val
697 1422 : CALL section_vals_val_get(hf_sub_section, "SCREEN_ON_INITIAL_P", l_val=logic_val)
698 1422 : actual_x_data%screening_parameter%do_initial_p_screening = logic_val
699 1422 : actual_x_data%screen_funct_is_initialized = .FALSE.
700 :
701 : !! INTERACTION_POTENTIAL section
702 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
703 1422 : CALL section_vals_val_get(hf_sub_section, "POTENTIAL_TYPE", i_val=int_val)
704 1422 : actual_x_data%potential_parameter%potential_type = int_val
705 1422 : CALL section_vals_val_get(hf_sub_section, "OMEGA", r_val=real_val)
706 1422 : actual_x_data%potential_parameter%omega = real_val
707 1422 : CALL section_vals_val_get(hf_sub_section, "SCALE_COULOMB", r_val=real_val)
708 1422 : actual_x_data%potential_parameter%scale_coulomb = real_val
709 1422 : CALL section_vals_val_get(hf_sub_section, "SCALE_LONGRANGE", r_val=real_val)
710 1422 : actual_x_data%potential_parameter%scale_longrange = real_val
711 1422 : CALL section_vals_val_get(hf_sub_section, "SCALE_GAUSSIAN", r_val=real_val)
712 1422 : actual_x_data%potential_parameter%scale_gaussian = real_val
713 1422 : IF (actual_x_data%potential_parameter%potential_type == do_potential_truncated .OR. &
714 : actual_x_data%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
715 368 : CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", r_val=real_val)
716 368 : actual_x_data%potential_parameter%cutoff_radius = real_val
717 368 : CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
718 368 : CALL compress(char_val, .TRUE.)
719 : ! ** Check if file is there
720 368 : IF (.NOT. file_exists(char_val)) THEN
721 : WRITE (error_msg, '(A,A,A)') "Truncated hfx calculation requested. The file containing "// &
722 0 : "the data could not be found at ", TRIM(char_val), " Please check T_C_G_DATA "// &
723 0 : "in the INTERACTION_POTENTIAL section"
724 0 : CPABORT(error_msg)
725 : ELSE
726 368 : actual_x_data%potential_parameter%filename = char_val
727 : END IF
728 : END IF
729 1422 : IF (actual_x_data%potential_parameter%potential_type == do_potential_short) THEN
730 : CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
731 : actual_x_data%potential_parameter%omega, &
732 48 : actual_x_data%potential_parameter%cutoff_radius)
733 48 : CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", explicit=explicit)
734 48 : IF (explicit) THEN
735 0 : CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", r_val=real_val)
736 : IF (real_val < actual_x_data%potential_parameter%cutoff_radius .AND. &
737 0 : i_thread == 1 .AND. irep == 1) THEN
738 : WRITE (error_msg, '(A,F6.3,A,ES8.1,A,F6.3,A,F6.3,A)') &
739 : "Periodic Hartree Fock calculation requested with the use "// &
740 0 : "of a shortrange potential erfc(omega*r)/r. Given omega = ", &
741 0 : actual_x_data%potential_parameter%omega, " and EPS_SCHWARZ = ", &
742 0 : actual_x_data%screening_parameter%eps_schwarz, ", the requested "// &
743 0 : "cutoff radius ", real_val*a_bohr*1e+10_dp, " A is smaller than "// &
744 0 : "what is necessary to satisfy erfc(omega*r)/r = EPS_SCHWARZ at r = ", &
745 0 : actual_x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
746 : " A. Increase input value (or omit keyword to use program default) "// &
747 0 : "to ensure accuracy."
748 0 : CPWARN(error_msg)
749 : END IF
750 0 : actual_x_data%potential_parameter%cutoff_radius = real_val
751 : END IF
752 : END IF
753 1422 : IF (actual_x_data%potential_parameter%potential_type == do_potential_id) THEN
754 22 : actual_x_data%potential_parameter%cutoff_radius = 0.0_dp
755 : END IF
756 :
757 : !! LOAD_BALANCE section
758 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "LOAD_BALANCE", i_rep_section=irep)
759 1422 : CALL section_vals_val_get(hf_sub_section, "NBINS", i_val=int_val)
760 1422 : actual_x_data%load_balance_parameter%nbins = MAX(1, int_val)
761 1422 : actual_x_data%load_balance_parameter%blocks_initialized = .FALSE.
762 :
763 1422 : CALL section_vals_val_get(hf_sub_section, "RANDOMIZE", l_val=logic_val)
764 1422 : actual_x_data%load_balance_parameter%do_randomize = logic_val
765 :
766 1422 : actual_x_data%load_balance_parameter%rtp_redistribute = .FALSE.
767 1422 : IF (ASSOCIATED(dft_control%rtp_control)) &
768 36 : actual_x_data%load_balance_parameter%rtp_redistribute = dft_control%rtp_control%hfx_redistribute
769 :
770 1422 : CALL section_vals_val_get(hf_sub_section, "BLOCK_SIZE", i_val=int_val)
771 : ! negative values ask for a computed default
772 1422 : IF (int_val <= 0) THEN
773 : ! this gives a reasonable number of blocks for binning, yet typically results in blocking.
774 : int_val = CEILING(0.1_dp*natom/ &
775 1422 : REAL(actual_x_data%load_balance_parameter%nbins*n_threads*para_env%num_pe, KIND=dp)**(0.25_dp))
776 : END IF
777 : ! at least 1 atom per block, and avoid overly large blocks
778 1422 : actual_x_data%load_balance_parameter%block_size = MIN(max_atom_block, MAX(1, int_val))
779 :
780 : CALL hfx_create_basis_types(actual_x_data%basis_parameter, actual_x_data%basis_info, qs_kind_set, &
781 1422 : orb_basis_type)
782 :
783 : !!**************************************************************************************************
784 : !! ** !! ** This code writes the contraction routines
785 : !! ** !! ** Very UGLY: BASIS_SET has to be 1 primitive and lmin=lmax=l. For g-functions
786 : !! ** !! **
787 : !! ** !! ** 1 4 4 1 1
788 : !! ** !! ** 1.0 1.0
789 : !! ** !! **
790 : !! ** k = max_am - 1
791 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"a"
792 : !! ** OPEN(UNIT=31415,FILE=filename)
793 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
794 : !! ** DO j=1,SIZE(sphi_a,2)
795 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
796 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
797 : !! ** j,&
798 : !! ** "-1)) = buffer1(i+imax*(",&
799 : !! ** j,&
800 : !! ** "-1)) + work(",&
801 : !! ** i-ncoset(k),&
802 : !! ** "+(i-1)*kmax) * sphi_a(",&
803 : !! ** i-ncoset(k),&
804 : !! ** ",",&
805 : !! ** j,&
806 : !! ** "+s_offset_a1)"
807 : !! ** END IF
808 : !! ** END DO
809 : !! ** END DO
810 : !! ** CLOSE(UNIT=31415)
811 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"b"
812 : !! ** OPEN(UNIT=31415,FILE=filename)
813 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
814 : !! ** DO j=1,SIZE(sphi_a,2)
815 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
816 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer2(i+imax*(",&
817 : !! ** j,&
818 : !! ** "-1)) = buffer2(i+imax*(",&
819 : !! ** j,&
820 : !! ** "-1)) + buffer1(",&
821 : !! ** i-ncoset(k),&
822 : !! ** "+(i-1)*kmax) * sphi_b(",&
823 : !! ** i-ncoset(k),&
824 : !! ** ",",&
825 : !! ** j,&
826 : !! ** "+s_offset_b1)"
827 : !! **
828 : !! ** END IF
829 : !! ** END DO
830 : !! ** END DO
831 : !! ** CLOSE(UNIT=31415)
832 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"c"
833 : !! ** OPEN(UNIT=31415,FILE=filename)
834 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
835 : !! ** DO j=1,SIZE(sphi_a,2)
836 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
837 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
838 : !! ** j,&
839 : !! ** "-1)) = buffer1(i+imax*(",&
840 : !! ** j,&
841 : !! ** "-1)) + buffer2(",&
842 : !! ** i-ncoset(k),&
843 : !! ** "+(i-1)*kmax) * sphi_c(",&
844 : !! ** i-ncoset(k),&
845 : !! ** ",",&
846 : !! ** j,&
847 : !! ** "+s_offset_c1)"
848 : !! **
849 : !! ** END IF
850 : !! ** END DO
851 : !! ** END DO
852 : !! ** CLOSE(UNIT=31415)
853 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"d"
854 : !! ** OPEN(UNIT=31415,FILE=filename)
855 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
856 : !! ** DO j=1,SIZE(sphi_a,2)
857 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
858 : !! **
859 : !! **
860 : !! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
861 : !! ** j,")= &"
862 : !! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
863 : !! ** j,")+ &"
864 : !! ** write(31415,'(A,I0,A,I0,A,I0,A)') "buffer1(",&
865 : !! ** i-ncoset(k),&
866 : !! ** "+(i-1)*kmax) * sphi_d(",&
867 : !! ** i-ncoset(k),&
868 : !! ** ",",&
869 : !! ** j,&
870 : !! ** "+s_offset_d1)"
871 : !! **
872 : !! **
873 : !! ** END IF
874 : !! ** END DO
875 : !! ** END DO
876 : !! ** CLOSE(UNIT=31415)
877 : !! ** stop
878 : !! *************************************************************************************************************************
879 :
880 1422 : IF (actual_x_data%periodic_parameter%do_periodic) THEN
881 426 : hf_pbc_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
882 426 : CALL section_vals_val_get(hf_pbc_section, "NUMBER_OF_SHELLS", i_val=pbc_shells)
883 426 : actual_x_data%periodic_parameter%number_of_shells_from_input = pbc_shells
884 3408 : ALLOCATE (actual_x_data%neighbor_cells(1))
885 852 : CALL hfx_create_neighbor_cells(actual_x_data, pbc_shells, cell, i_thread, nkp_grid=nkp_grid)
886 : ELSE
887 7968 : ALLOCATE (actual_x_data%neighbor_cells(1))
888 : ! ** Initialize this guy to enable non periodic stress regtests
889 996 : actual_x_data%periodic_parameter%R_max_stress = 1.0_dp
890 : END IF
891 :
892 1422 : nkind = SIZE(qs_kind_set, 1)
893 1422 : max_set = actual_x_data%basis_info%max_set
894 :
895 : !! ** This guy is allocated on the master thread only
896 1422 : IF (i_thread == 1) THEN
897 5688 : ALLOCATE (actual_x_data%is_assoc_atomic_block(natom, natom))
898 4266 : ALLOCATE (actual_x_data%atomic_block_offset(natom, natom))
899 8532 : ALLOCATE (actual_x_data%set_offset(max_set, max_set, nkind, nkind))
900 4266 : ALLOCATE (actual_x_data%block_offset(para_env%num_pe + 1))
901 : END IF
902 :
903 2844 : ALLOCATE (actual_x_data%distribution_forces(1))
904 2844 : ALLOCATE (actual_x_data%distribution_energy(1))
905 :
906 1422 : actual_x_data%memory_parameter%size_p_screen = 0_int_8
907 1422 : IF (i_thread == 1) THEN
908 5688 : ALLOCATE (actual_x_data%atomic_pair_list(natom, natom))
909 4266 : ALLOCATE (actual_x_data%atomic_pair_list_forces(natom, natom))
910 : END IF
911 :
912 1422 : IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
913 : actual_x_data%screening_parameter%do_p_screening_forces) THEN
914 : !! ** This guy is allocated on the master thread only
915 1394 : IF (i_thread == 1) THEN
916 5576 : ALLOCATE (actual_x_data%pmax_atom(natom, natom))
917 8424 : ALLOCATE (actual_x_data%initial_p(nkind*(nkind + 1)/2))
918 1394 : i = 1
919 3948 : DO ikind = 1, nkind
920 2554 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
921 2554 : nseta = actual_x_data%basis_parameter(ikind)%nset
922 8190 : DO jkind = ikind, nkind
923 4242 : CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
924 4242 : nsetb = actual_x_data%basis_parameter(jkind)%nset
925 25452 : ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b))
926 : actual_x_data%memory_parameter%size_p_screen = &
927 4242 : actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
928 11038 : i = i + 1
929 : END DO
930 : END DO
931 :
932 4182 : ALLOCATE (actual_x_data%pmax_atom_forces(natom, natom))
933 7030 : ALLOCATE (actual_x_data%initial_p_forces(nkind*(nkind + 1)/2))
934 1394 : i = 1
935 3948 : DO ikind = 1, nkind
936 2554 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
937 2554 : nseta = actual_x_data%basis_parameter(ikind)%nset
938 8190 : DO jkind = ikind, nkind
939 4242 : CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
940 4242 : nsetb = actual_x_data%basis_parameter(jkind)%nset
941 25452 : ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b))
942 : actual_x_data%memory_parameter%size_p_screen = &
943 4242 : actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
944 11038 : i = i + 1
945 : END DO
946 : END DO
947 : END IF
948 4182 : ALLOCATE (actual_x_data%map_atom_to_kind_atom(natom))
949 1394 : CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
950 :
951 4182 : ALLOCATE (atom2kind(nkind))
952 3948 : atom2kind = 0
953 5762 : DO iatom = 1, natom
954 4368 : ikind = kind_of(iatom)
955 4368 : atom2kind(ikind) = atom2kind(ikind) + 1
956 5762 : actual_x_data%map_atom_to_kind_atom(iatom) = atom2kind(ikind)
957 : END DO
958 1394 : DEALLOCATE (kind_of, atom2kind)
959 : END IF
960 :
961 : ! ** Initialize libint type
962 1422 : CALL cp_libint_static_init()
963 1422 : CALL cp_libint_init_eri(actual_x_data%lib, actual_x_data%basis_info%max_am)
964 1422 : CALL cp_libint_init_eri1(actual_x_data%lib_deriv, actual_x_data%basis_info%max_am)
965 1422 : CALL cp_libint_set_contrdepth(actual_x_data%lib, 1)
966 1422 : CALL cp_libint_set_contrdepth(actual_x_data%lib_deriv, 1)
967 :
968 1422 : CALL alloc_containers(actual_x_data%store_ints, 1)
969 1422 : CALL alloc_containers(actual_x_data%store_forces, 1)
970 :
971 1422 : actual_x_data%store_ints%maxval_cache_disk%element_counter = 1
972 1422 : ALLOCATE (actual_x_data%store_ints%maxval_container_disk)
973 1457550 : ALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
974 1422 : actual_x_data%store_ints%maxval_container_disk%first%prev => NULL()
975 1422 : actual_x_data%store_ints%maxval_container_disk%first%next => NULL()
976 1422 : actual_x_data%store_ints%maxval_container_disk%current => actual_x_data%store_ints%maxval_container_disk%first
977 1457550 : actual_x_data%store_ints%maxval_container_disk%current%data = 0
978 1422 : actual_x_data%store_ints%maxval_container_disk%element_counter = 1
979 1422 : actual_x_data%store_ints%maxval_container_disk%file_counter = 1
980 1422 : actual_x_data%store_ints%maxval_container_disk%desc = 'Max_'
981 1422 : actual_x_data%store_ints%maxval_container_disk%unit = -1
982 : WRITE (actual_x_data%store_ints%maxval_container_disk%filename, '(A,I0,A,A,A)') &
983 1422 : TRIM(actual_x_data%memory_parameter%storage_location), &
984 2844 : storage_id, "_", actual_x_data%store_ints%maxval_container_disk%desc, "6"
985 1422 : CALL compress(actual_x_data%store_ints%maxval_container_disk%filename, .TRUE.)
986 92430 : ALLOCATE (actual_x_data%store_ints%integral_containers_disk(64))
987 92430 : DO i = 1, 64
988 91008 : actual_x_data%store_ints%integral_caches_disk(i)%element_counter = 1
989 93283200 : actual_x_data%store_ints%integral_caches_disk(i)%data = 0
990 93283200 : ALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
991 91008 : actual_x_data%store_ints%integral_containers_disk(i)%first%prev => NULL()
992 91008 : actual_x_data%store_ints%integral_containers_disk(i)%first%next => NULL()
993 : actual_x_data%store_ints%integral_containers_disk(i)%current => &
994 91008 : actual_x_data%store_ints%integral_containers_disk(i)%first
995 93283200 : actual_x_data%store_ints%integral_containers_disk(i)%current%data = 0
996 91008 : actual_x_data%store_ints%integral_containers_disk(i)%element_counter = 1
997 91008 : actual_x_data%store_ints%integral_containers_disk(i)%file_counter = 1
998 91008 : actual_x_data%store_ints%integral_containers_disk(i)%desc = 'Int_'
999 91008 : actual_x_data%store_ints%integral_containers_disk(i)%unit = -1
1000 : WRITE (actual_x_data%store_ints%integral_containers_disk(i)%filename, '(A,I0,A,A,I0)') &
1001 91008 : TRIM(actual_x_data%memory_parameter%storage_location), &
1002 182016 : storage_id, "_", actual_x_data%store_ints%integral_containers_disk(i)%desc, i
1003 92430 : CALL compress(actual_x_data%store_ints%integral_containers_disk(i)%filename, .TRUE.)
1004 : END DO
1005 :
1006 1422 : actual_x_data%b_first_load_balance_energy = .TRUE.
1007 1422 : actual_x_data%b_first_load_balance_forces = .TRUE.
1008 :
1009 1422 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "RI", i_rep_section=irep)
1010 12788 : IF (actual_x_data%do_hfx_ri) THEN
1011 108 : CPASSERT(PRESENT(nelectron_total))
1012 756 : ALLOCATE (actual_x_data%ri_data)
1013 : CALL hfx_ri_init_read_input_from_hfx(actual_x_data%ri_data, actual_x_data, hfx_section, &
1014 : hf_sub_section, qs_kind_set, &
1015 : particle_set, atomic_kind_set, dft_control, para_env, irep, &
1016 108 : nelectron_total, orb_basis_type, ri_basis_type)
1017 : END IF
1018 : END DO
1019 : END DO
1020 :
1021 2834 : DO irep = 1, n_rep_hf
1022 1422 : actual_x_data => x_data(irep, 1)
1023 2834 : CALL hfx_print_info(actual_x_data, hfx_section, irep)
1024 : END DO
1025 :
1026 1412 : CALL timestop(handle)
1027 :
1028 5648 : END SUBROUTINE hfx_create
1029 :
1030 : ! **************************************************************************************************
1031 : !> \brief Read RI input and initialize RI data for use within Hartree-Fock
1032 : !> \param ri_data ...
1033 : !> \param x_data ...
1034 : !> \param hfx_section ...
1035 : !> \param ri_section ...
1036 : !> \param qs_kind_set ...
1037 : !> \param particle_set ...
1038 : !> \param atomic_kind_set ...
1039 : !> \param dft_control ...
1040 : !> \param para_env ...
1041 : !> \param irep ...
1042 : !> \param nelectron_total ...
1043 : !> \param orb_basis_type ...
1044 : !> \param ri_basis_type ...
1045 : ! **************************************************************************************************
1046 108 : SUBROUTINE hfx_ri_init_read_input_from_hfx(ri_data, x_data, hfx_section, ri_section, qs_kind_set, &
1047 : particle_set, atomic_kind_set, dft_control, para_env, irep, &
1048 : nelectron_total, orb_basis_type, ri_basis_type)
1049 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1050 : TYPE(hfx_type), INTENT(INOUT) :: x_data
1051 : TYPE(section_vals_type), POINTER :: hfx_section, ri_section
1052 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1053 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1054 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1055 : TYPE(dft_control_type), POINTER :: dft_control
1056 : TYPE(mp_para_env_type) :: para_env
1057 : INTEGER, INTENT(IN) :: irep, nelectron_total
1058 : CHARACTER(LEN=*) :: orb_basis_type, ri_basis_type
1059 :
1060 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init_read_input_from_hfx'
1061 :
1062 : CHARACTER(LEN=512) :: error_msg
1063 : CHARACTER(LEN=default_path_length) :: char_val, t_c_filename
1064 : INTEGER :: handle, unit_nr, unit_nr_dbcsr
1065 : TYPE(cp_logger_type), POINTER :: logger
1066 : TYPE(section_vals_type), POINTER :: hf_sub_section
1067 :
1068 108 : CALL timeset(routineN, handle)
1069 :
1070 108 : NULLIFY (hf_sub_section)
1071 :
1072 : ASSOCIATE (hfx_pot => ri_data%hfx_pot)
1073 108 : hfx_pot%potential_type = x_data%potential_parameter%potential_type
1074 108 : hfx_pot%omega = x_data%potential_parameter%omega
1075 108 : hfx_pot%cutoff_radius = x_data%potential_parameter%cutoff_radius
1076 108 : hfx_pot%scale_coulomb = x_data%potential_parameter%scale_coulomb
1077 108 : hfx_pot%scale_longrange = x_data%potential_parameter%scale_longrange
1078 : END ASSOCIATE
1079 108 : ri_data%ri_section => ri_section
1080 108 : ri_data%hfx_section => hfx_section
1081 108 : ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1082 108 : ri_data%eps_schwarz_forces = x_data%screening_parameter%eps_schwarz_forces
1083 :
1084 108 : logger => cp_get_default_logger()
1085 : unit_nr_dbcsr = cp_print_key_unit_nr(logger, ri_data%ri_section, "PRINT%RI_INFO", &
1086 108 : extension=".dbcsrLog")
1087 :
1088 : unit_nr = cp_print_key_unit_nr(logger, ri_data%hfx_section, "HF_INFO", &
1089 108 : extension=".scfLog")
1090 :
1091 108 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
1092 108 : CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
1093 108 : CALL compress(char_val, .TRUE.)
1094 :
1095 108 : IF (.NOT. file_exists(char_val)) THEN
1096 : WRITE (error_msg, '(A,A,A)') "File not found. Please check T_C_G_DATA "// &
1097 0 : "in the INTERACTION_POTENTIAL section"
1098 0 : CPABORT(error_msg)
1099 : ELSE
1100 108 : t_c_filename = char_val
1101 : END IF
1102 :
1103 : CALL hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, particle_set, atomic_kind_set, &
1104 : orb_basis_type, ri_basis_type, para_env, unit_nr, unit_nr_dbcsr, &
1105 108 : nelectron_total, t_c_filename=t_c_filename)
1106 :
1107 108 : IF (dft_control%smear .AND. ri_data%flavor == ri_mo) THEN
1108 0 : CPABORT("RI_FLAVOR MO is not consistent with smearing. Please use RI_FLAVOR RHO.")
1109 : END IF
1110 :
1111 108 : CALL timestop(handle)
1112 :
1113 108 : END SUBROUTINE hfx_ri_init_read_input_from_hfx
1114 :
1115 : ! **************************************************************************************************
1116 : !> \brief General routine for reading input of RI section and initializing RI data
1117 : !> \param ri_data ...
1118 : !> \param ri_section ...
1119 : !> \param qs_kind_set ...
1120 : !> \param particle_set ...
1121 : !> \param atomic_kind_set ...
1122 : !> \param orb_basis_type ...
1123 : !> \param ri_basis_type ...
1124 : !> \param para_env ...
1125 : !> \param unit_nr unit number of general output
1126 : !> \param unit_nr_dbcsr unit number for logging DBCSR tensor operations
1127 : !> \param nelectron_total ...
1128 : !> \param t_c_filename ...
1129 : ! **************************************************************************************************
1130 108 : SUBROUTINE hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, &
1131 : particle_set, atomic_kind_set, orb_basis_type, ri_basis_type, para_env, &
1132 : unit_nr, unit_nr_dbcsr, nelectron_total, t_c_filename)
1133 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1134 : TYPE(section_vals_type), POINTER :: ri_section
1135 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1136 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1137 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1138 : CHARACTER(LEN=*), INTENT(IN) :: orb_basis_type, ri_basis_type
1139 : TYPE(mp_para_env_type) :: para_env
1140 : INTEGER, INTENT(IN) :: unit_nr, unit_nr_dbcsr, nelectron_total
1141 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: t_c_filename
1142 :
1143 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init_read_input'
1144 :
1145 : INTEGER :: handle
1146 : LOGICAL :: explicit
1147 : REAL(dp) :: eps_storage_scaling
1148 :
1149 108 : CALL timeset(routineN, handle)
1150 :
1151 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER", r_val=ri_data%filter_eps)
1152 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER_2C", r_val=ri_data%filter_eps_2c)
1153 108 : CALL section_vals_val_get(ri_section, "EPS_STORAGE_SCALING", r_val=eps_storage_scaling)
1154 108 : ri_data%filter_eps_storage = ri_data%filter_eps*eps_storage_scaling
1155 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER_MO", r_val=ri_data%filter_eps_mo)
1156 :
1157 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1158 108 : CALL section_vals_val_get(ri_section, "RI_METRIC", i_val=ri_metric%potential_type, explicit=explicit)
1159 108 : IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN
1160 44 : ri_metric%potential_type = hfx_pot%potential_type
1161 : END IF
1162 :
1163 108 : CALL section_vals_val_get(ri_section, "OMEGA", r_val=ri_metric%omega, explicit=explicit)
1164 108 : IF (.NOT. explicit) THEN
1165 108 : ri_metric%omega = hfx_pot%omega
1166 : END IF
1167 :
1168 108 : CALL section_vals_val_get(ri_section, "CUTOFF_RADIUS", r_val=ri_metric%cutoff_radius, explicit=explicit)
1169 108 : IF (.NOT. explicit) THEN
1170 100 : ri_metric%cutoff_radius = hfx_pot%cutoff_radius
1171 : END IF
1172 :
1173 108 : CALL section_vals_val_get(ri_section, "SCALE_COULOMB", r_val=ri_metric%scale_coulomb, explicit=explicit)
1174 108 : IF (.NOT. explicit) THEN
1175 108 : ri_metric%scale_coulomb = hfx_pot%scale_coulomb
1176 : END IF
1177 :
1178 108 : CALL section_vals_val_get(ri_section, "SCALE_LONGRANGE", r_val=ri_metric%scale_longrange, explicit=explicit)
1179 108 : IF (.NOT. explicit) THEN
1180 108 : ri_metric%scale_longrange = hfx_pot%scale_longrange
1181 : END IF
1182 :
1183 108 : IF (ri_metric%potential_type == do_potential_short) &
1184 2 : CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1185 108 : IF (ri_metric%potential_type == do_potential_id) ri_metric%cutoff_radius = 0.0_dp
1186 : END ASSOCIATE
1187 :
1188 108 : CALL section_vals_val_get(ri_section, "2C_MATRIX_FUNCTIONS", i_val=ri_data%t2c_method)
1189 108 : CALL section_vals_val_get(ri_section, "EPS_EIGVAL", r_val=ri_data%eps_eigval)
1190 108 : CALL section_vals_val_get(ri_section, "CHECK_2C_MATRIX", l_val=ri_data%check_2c_inv)
1191 108 : CALL section_vals_val_get(ri_section, "CALC_COND_NUM", l_val=ri_data%calc_condnum)
1192 108 : CALL section_vals_val_get(ri_section, "SQRT_ORDER", i_val=ri_data%t2c_sqrt_order)
1193 108 : CALL section_vals_val_get(ri_section, "EPS_LANCZOS", r_val=ri_data%eps_lanczos)
1194 108 : CALL section_vals_val_get(ri_section, "MAX_ITER_LANCZOS", i_val=ri_data%max_iter_lanczos)
1195 108 : CALL section_vals_val_get(ri_section, "RI_FLAVOR", i_val=ri_data%flavor)
1196 108 : CALL section_vals_val_get(ri_section, "EPS_PGF_ORB", r_val=ri_data%eps_pgf_orb)
1197 108 : CALL section_vals_val_get(ri_section, "MIN_BLOCK_SIZE", i_val=ri_data%min_bsize)
1198 108 : CALL section_vals_val_get(ri_section, "MAX_BLOCK_SIZE_MO", i_val=ri_data%max_bsize_MO)
1199 108 : CALL section_vals_val_get(ri_section, "MEMORY_CUT", i_val=ri_data%n_mem_input)
1200 108 : CALL section_vals_val_get(ri_section, "FLAVOR_SWITCH_MEMORY_CUT", i_val=ri_data%n_mem_flavor_switch)
1201 :
1202 108 : ri_data%orb_basis_type = orb_basis_type
1203 108 : ri_data%ri_basis_type = ri_basis_type
1204 108 : ri_data%nelectron_total = nelectron_total
1205 108 : ri_data%input_flavor = ri_data%flavor
1206 :
1207 108 : IF (PRESENT(t_c_filename)) THEN
1208 108 : ri_data%ri_metric%filename = t_c_filename
1209 108 : ri_data%hfx_pot%filename = t_c_filename
1210 : END IF
1211 :
1212 108 : ri_data%unit_nr_dbcsr = unit_nr_dbcsr
1213 108 : ri_data%unit_nr = unit_nr
1214 108 : ri_data%dbcsr_nflop = 0
1215 108 : ri_data%dbcsr_time = 0.0_dp
1216 :
1217 108 : CALL hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1218 :
1219 108 : CALL timestop(handle)
1220 :
1221 756 : END SUBROUTINE hfx_ri_init_read_input
1222 :
1223 : ! **************************************************************************************************
1224 : !> \brief ...
1225 : !> \param ri_data ...
1226 : !> \param qs_kind_set ...
1227 : !> \param particle_set ...
1228 : !> \param atomic_kind_set ...
1229 : !> \param para_env ...
1230 : ! **************************************************************************************************
1231 130 : SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1232 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1233 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1234 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1235 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1236 : TYPE(mp_para_env_type) :: para_env
1237 :
1238 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init'
1239 :
1240 : INTEGER :: handle, i_mem, j_mem, MO_dim, natom, &
1241 : nkind, nproc
1242 130 : INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_AO_store, bsizes_RI_store, dist1, &
1243 130 : dist2, dist3, dist_AO_1, dist_AO_2, &
1244 : dist_RI
1245 : INTEGER, DIMENSION(2) :: pdims_2d
1246 : INTEGER, DIMENSION(3) :: pdims
1247 : LOGICAL :: same_op
1248 : TYPE(distribution_3d_type) :: dist_3d
1249 : TYPE(gto_basis_set_p_type), ALLOCATABLE, &
1250 130 : DIMENSION(:) :: basis_set_AO, basis_set_RI
1251 130 : TYPE(mp_cart_type) :: mp_comm_3d
1252 :
1253 130 : CALL cite_reference(Bussy2023)
1254 :
1255 130 : CALL timeset(routineN, handle)
1256 :
1257 : ! initialize libint
1258 130 : CALL cp_libint_static_init()
1259 :
1260 130 : natom = SIZE(particle_set)
1261 130 : nkind = SIZE(qs_kind_set, 1)
1262 130 : nproc = para_env%num_pe
1263 :
1264 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1265 130 : IF (ri_metric%potential_type == do_potential_short) THEN
1266 2 : CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1267 : END IF
1268 :
1269 130 : IF (hfx_pot%potential_type == do_potential_short) THEN
1270 : ! need a more accurate threshold for determining 2-center integral operator range
1271 : ! because stability of matrix inversion/sqrt is sensitive to this
1272 4 : CALL erfc_cutoff(ri_data%filter_eps_2c, hfx_pot%omega, hfx_pot%cutoff_radius)
1273 : END IF
1274 : ! determine whether RI metric is same operator as used in HFX
1275 130 : same_op = compare_potential_types(ri_metric, hfx_pot)
1276 : END ASSOCIATE
1277 :
1278 130 : ri_data%same_op = same_op
1279 :
1280 130 : pdims = 0
1281 130 : CALL mp_comm_3d%create(para_env, 3, pdims)
1282 :
1283 390 : ALLOCATE (ri_data%bsizes_RI(natom))
1284 260 : ALLOCATE (ri_data%bsizes_AO(natom))
1285 972 : ALLOCATE (basis_set_RI(nkind), basis_set_AO(nkind))
1286 130 : CALL basis_set_list_setup(basis_set_RI, ri_data%ri_basis_type, qs_kind_set)
1287 130 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_RI, basis=basis_set_RI)
1288 130 : CALL basis_set_list_setup(basis_set_AO, ri_data%orb_basis_type, qs_kind_set)
1289 130 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_AO, basis=basis_set_AO)
1290 :
1291 260 : ALLOCATE (dist_RI(natom))
1292 260 : ALLOCATE (dist_AO_1(natom))
1293 260 : ALLOCATE (dist_AO_2(natom))
1294 130 : CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_RI)
1295 130 : CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_AO_1)
1296 130 : CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_AO_2)
1297 : CALL distribution_3d_create(dist_3d, dist_RI, dist_ao_1, dist_ao_2, nkind, particle_set, &
1298 130 : mp_comm_3d, own_comm=.TRUE.)
1299 :
1300 390 : ALLOCATE (ri_data%pgrid)
1301 130 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid)
1302 :
1303 390 : ALLOCATE (ri_data%pgrid_2d)
1304 130 : pdims_2d = 0
1305 130 : CALL dbt_pgrid_create(para_env, pdims_2d, ri_data%pgrid_2d)
1306 :
1307 130 : ri_data%dist_3d = dist_3d
1308 :
1309 : CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
1310 130 : dist_RI, dist_AO_1, dist_AO_2)
1311 :
1312 130 : DEALLOCATE (dist_AO_1, dist_AO_2, dist_RI)
1313 :
1314 130 : ri_data%num_pe = para_env%num_pe
1315 :
1316 : ! initialize tensors expressed in basis representation
1317 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_AO, ri_data%min_bsize, ri_data%bsizes_AO_split)
1318 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_RI, ri_data%min_bsize, ri_data%bsizes_RI_split)
1319 :
1320 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_AO, 1, bsizes_AO_store)
1321 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_RI, 1, bsizes_RI_store)
1322 :
1323 642 : CALL split_block_sizes([SUM(ri_data%bsizes_AO)], ri_data%bsizes_AO_fit, default_block_size)
1324 642 : CALL split_block_sizes([SUM(ri_data%bsizes_RI)], ri_data%bsizes_RI_fit, default_block_size)
1325 :
1326 130 : IF (ri_data%flavor == ri_pmat) THEN
1327 :
1328 : !2 batching loops in RHO flavor SCF calculations => need to take the square root of MEMORY_CUT
1329 112 : ri_data%n_mem = ri_data%n_mem_input
1330 112 : ri_data%n_mem_RI = ri_data%n_mem_input
1331 :
1332 : CALL create_tensor_batches(ri_data%bsizes_AO_split, ri_data%n_mem, ri_data%starts_array_mem, &
1333 : ri_data%ends_array_mem, ri_data%starts_array_mem_block, &
1334 112 : ri_data%ends_array_mem_block)
1335 :
1336 : CALL create_tensor_batches(ri_data%bsizes_RI_split, ri_data%n_mem_RI, &
1337 : ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem, &
1338 112 : ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block)
1339 :
1340 336 : ALLOCATE (ri_data%pgrid_1)
1341 336 : ALLOCATE (ri_data%pgrid_2)
1342 112 : pdims = 0
1343 :
1344 : CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
1345 448 : SIZE(ri_data%bsizes_AO_split)])
1346 :
1347 112 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1348 :
1349 784 : pdims = pdims([2, 1, 3])
1350 112 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1351 :
1352 1008 : ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1353 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1354 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1355 112 : ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1356 112 : DEALLOCATE (dist1, dist2, dist3)
1357 :
1358 1456 : ALLOCATE (ri_data%blk_indices(ri_data%n_mem, ri_data%n_mem_RI))
1359 238000 : ALLOCATE (ri_data%store_3c(ri_data%n_mem, ri_data%n_mem_RI))
1360 392 : DO i_mem = 1, ri_data%n_mem
1361 1120 : DO j_mem = 1, ri_data%n_mem_RI
1362 1008 : CALL alloc_containers(ri_data%store_3c(i_mem, j_mem), 1)
1363 : END DO
1364 : END DO
1365 :
1366 1008 : ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1367 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1368 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1369 112 : ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1370 112 : DEALLOCATE (dist1, dist2, dist3)
1371 :
1372 1008 : ALLOCATE (ri_data%t_3c_int_ctr_3(1, 1))
1373 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_3(1, 1), dist1, dist2, dist3, &
1374 : ri_data%pgrid_2, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1375 112 : ri_data%bsizes_AO_split, [1], [2, 3], name="(RI | AO AO)")
1376 112 : DEALLOCATE (dist1, dist2, dist3)
1377 :
1378 1008 : ALLOCATE (ri_data%t_2c_int(1, 1))
1379 : CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1380 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1381 112 : name="(RI | RI)")
1382 112 : DEALLOCATE (dist1, dist2)
1383 :
1384 : !We store previous Pmat and KS mat, so that we can work with Delta P and gain sprasity as we go
1385 1120 : ALLOCATE (ri_data%rho_ao_t(2, 1))
1386 : CALL create_2c_tensor(ri_data%rho_ao_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1387 : ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1388 112 : name="(AO | AO)")
1389 112 : DEALLOCATE (dist1, dist2)
1390 112 : CALL dbt_create(ri_data%rho_ao_t(1, 1), ri_data%rho_ao_t(2, 1))
1391 :
1392 1120 : ALLOCATE (ri_data%ks_t(2, 1))
1393 : CALL create_2c_tensor(ri_data%ks_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1394 : ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1395 112 : name="(AO | AO)")
1396 112 : DEALLOCATE (dist1, dist2)
1397 672 : CALL dbt_create(ri_data%ks_t(1, 1), ri_data%ks_t(2, 1))
1398 :
1399 18 : ELSEIF (ri_data%flavor == ri_mo) THEN
1400 180 : ALLOCATE (ri_data%t_2c_int(2, 1))
1401 :
1402 : CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1403 : ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
1404 18 : name="(RI | RI)")
1405 18 : CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
1406 :
1407 18 : DEALLOCATE (dist1, dist2)
1408 :
1409 162 : ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1410 :
1411 54 : ALLOCATE (ri_data%pgrid_1)
1412 54 : ALLOCATE (ri_data%pgrid_2)
1413 : pdims = 0
1414 :
1415 18 : ri_data%n_mem = ri_data%n_mem_input**2
1416 18 : IF (ri_data%n_mem > ri_data%nelectron_total/2) ri_data%n_mem = MAX(ri_data%nelectron_total/2, 1)
1417 : ! Size of dimension corresponding to MOs is nelectron/2 and divided by the memory factor
1418 : ! we are using ceiling of that division to make sure that no MO dimension (after memory cut)
1419 : ! is larger than this (it is however not a problem for load balancing if actual MO dimension
1420 : ! is slightly smaller)
1421 18 : MO_dim = MAX((ri_data%nelectron_total/2 - 1)/ri_data%n_mem + 1, 1)
1422 18 : MO_dim = (MO_dim - 1)/ri_data%max_bsize_MO + 1
1423 :
1424 18 : pdims = 0
1425 72 : CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), MO_dim])
1426 :
1427 18 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1428 :
1429 126 : pdims = pdims([3, 2, 1])
1430 18 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1431 :
1432 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1433 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1434 18 : [1, 2], [3], name="(AO RI | AO)")
1435 18 : DEALLOCATE (dist1, dist2, dist3)
1436 :
1437 162 : ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1438 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1439 : ri_data%pgrid_2, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1440 18 : [1], [2, 3], name="(AO | RI AO)")
1441 36 : DEALLOCATE (dist1, dist2, dist3)
1442 :
1443 : END IF
1444 :
1445 : !For forces
1446 1170 : ALLOCATE (ri_data%t_2c_inv(1, 1))
1447 : CALL create_2c_tensor(ri_data%t_2c_inv(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1448 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1449 130 : name="(RI | RI)")
1450 130 : DEALLOCATE (dist1, dist2)
1451 :
1452 1170 : ALLOCATE (ri_data%t_2c_pot(1, 1))
1453 : CALL create_2c_tensor(ri_data%t_2c_pot(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1454 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1455 130 : name="(RI | RI)")
1456 130 : DEALLOCATE (dist1, dist2)
1457 :
1458 130 : CALL timestop(handle)
1459 :
1460 780 : END SUBROUTINE hfx_ri_init
1461 :
1462 : ! **************************************************************************************************
1463 : !> \brief ...
1464 : !> \param ri_data ...
1465 : ! **************************************************************************************************
1466 108 : SUBROUTINE hfx_ri_write_stats(ri_data)
1467 : TYPE(hfx_ri_type), INTENT(IN) :: ri_data
1468 :
1469 : REAL(dp) :: my_flop_rate
1470 :
1471 : ASSOCIATE (unit_nr => ri_data%unit_nr, dbcsr_nflop => ri_data%dbcsr_nflop, &
1472 : dbcsr_time => ri_data%dbcsr_time, num_pe => ri_data%num_pe)
1473 108 : my_flop_rate = REAL(dbcsr_nflop, dp)/(1.0E09_dp*ri_data%dbcsr_time)
1474 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(/T2,A,T73,ES8.2)") &
1475 48 : "RI-HFX PERFORMANCE| DBT total number of flops:", REAL(dbcsr_nflop*num_pe, dp)
1476 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T2,A,T66,F15.2)") &
1477 48 : "RI-HFX PERFORMANCE| DBT total execution time:", dbcsr_time
1478 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T2,A,T66,F15.2)") &
1479 156 : "RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
1480 : END ASSOCIATE
1481 108 : END SUBROUTINE hfx_ri_write_stats
1482 :
1483 : ! **************************************************************************************************
1484 : !> \brief ...
1485 : !> \param ri_data ...
1486 : !> \param write_stats ...
1487 : ! **************************************************************************************************
1488 130 : SUBROUTINE hfx_ri_release(ri_data, write_stats)
1489 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1490 : LOGICAL, OPTIONAL :: write_stats
1491 :
1492 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_release'
1493 :
1494 : INTEGER :: handle, i, i_mem, ispin, j, j_mem, unused
1495 : LOGICAL :: my_write_stats
1496 :
1497 130 : CALL timeset(routineN, handle)
1498 :
1499 : ! cleanup libint
1500 130 : CALL cp_libint_static_cleanup()
1501 :
1502 130 : my_write_stats = .TRUE.
1503 130 : IF (PRESENT(write_stats)) my_write_stats = write_stats
1504 130 : IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)
1505 :
1506 130 : IF (ASSOCIATED(ri_data%pgrid)) THEN
1507 130 : CALL dbt_pgrid_destroy(ri_data%pgrid)
1508 130 : DEALLOCATE (ri_data%pgrid)
1509 : END IF
1510 130 : IF (ASSOCIATED(ri_data%pgrid_1)) THEN
1511 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_1)
1512 130 : DEALLOCATE (ri_data%pgrid_1)
1513 : END IF
1514 130 : IF (ASSOCIATED(ri_data%pgrid_2)) THEN
1515 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_2)
1516 130 : DEALLOCATE (ri_data%pgrid_2)
1517 : END IF
1518 130 : IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
1519 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
1520 130 : DEALLOCATE (ri_data%pgrid_2d)
1521 : END IF
1522 :
1523 130 : CALL distribution_3d_destroy(ri_data%dist_3d)
1524 130 : CALL dbt_distribution_destroy(ri_data%dist)
1525 :
1526 130 : DEALLOCATE (ri_data%bsizes_RI)
1527 130 : DEALLOCATE (ri_data%bsizes_AO)
1528 130 : DEALLOCATE (ri_data%bsizes_AO_split)
1529 130 : DEALLOCATE (ri_data%bsizes_RI_split)
1530 130 : DEALLOCATE (ri_data%bsizes_AO_fit)
1531 130 : DEALLOCATE (ri_data%bsizes_RI_fit)
1532 :
1533 130 : IF (ri_data%flavor == ri_pmat) THEN
1534 392 : DO i_mem = 1, ri_data%n_mem
1535 1120 : DO j_mem = 1, ri_data%n_mem_RI
1536 1008 : CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
1537 : END DO
1538 : END DO
1539 :
1540 1478 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_1, 2)
1541 2844 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_1, 1)
1542 2732 : CALL dbt_destroy(ri_data%t_3c_int_ctr_1(i, j))
1543 : END DO
1544 : END DO
1545 1478 : DEALLOCATE (ri_data%t_3c_int_ctr_1)
1546 :
1547 224 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_2, 2)
1548 336 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_2, 1)
1549 224 : CALL dbt_destroy(ri_data%t_3c_int_ctr_2(i, j))
1550 : END DO
1551 : END DO
1552 224 : DEALLOCATE (ri_data%t_3c_int_ctr_2)
1553 :
1554 224 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_3, 2)
1555 336 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_3, 1)
1556 224 : CALL dbt_destroy(ri_data%t_3c_int_ctr_3(i, j))
1557 : END DO
1558 : END DO
1559 224 : DEALLOCATE (ri_data%t_3c_int_ctr_3)
1560 :
1561 278 : DO j = 1, SIZE(ri_data%t_2c_int, 2)
1562 444 : DO i = 1, SIZE(ri_data%t_2c_int, 1)
1563 332 : CALL dbt_destroy(ri_data%t_2c_int(i, j))
1564 : END DO
1565 : END DO
1566 278 : DEALLOCATE (ri_data%t_2c_int)
1567 :
1568 1478 : DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1569 3106 : DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1570 2994 : CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1571 : END DO
1572 : END DO
1573 1740 : DEALLOCATE (ri_data%rho_ao_t)
1574 :
1575 1478 : DO j = 1, SIZE(ri_data%ks_t, 2)
1576 3106 : DO i = 1, SIZE(ri_data%ks_t, 1)
1577 2994 : CALL dbt_destroy(ri_data%ks_t(i, j))
1578 : END DO
1579 : END DO
1580 1740 : DEALLOCATE (ri_data%ks_t)
1581 :
1582 0 : DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
1583 112 : ri_data%starts_array_mem, ri_data%ends_array_mem)
1584 0 : DEALLOCATE (ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block, &
1585 112 : ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem)
1586 :
1587 840 : DEALLOCATE (ri_data%blk_indices)
1588 112 : DEALLOCATE (ri_data%store_3c)
1589 18 : ELSEIF (ri_data%flavor == ri_mo) THEN
1590 18 : CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
1591 18 : CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
1592 36 : DEALLOCATE (ri_data%t_3c_int_ctr_1)
1593 36 : DEALLOCATE (ri_data%t_3c_int_ctr_2)
1594 :
1595 40 : DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
1596 22 : CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
1597 22 : CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
1598 22 : CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
1599 40 : CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
1600 : END DO
1601 54 : DO ispin = 1, 2
1602 54 : CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
1603 : END DO
1604 54 : DEALLOCATE (ri_data%t_2c_int)
1605 40 : DEALLOCATE (ri_data%t_3c_int_mo)
1606 40 : DEALLOCATE (ri_data%t_3c_ctr_RI)
1607 40 : DEALLOCATE (ri_data%t_3c_ctr_KS)
1608 40 : DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
1609 : END IF
1610 :
1611 314 : DO j = 1, SIZE(ri_data%t_2c_inv, 2)
1612 498 : DO i = 1, SIZE(ri_data%t_2c_inv, 1)
1613 368 : CALL dbt_destroy(ri_data%t_2c_inv(i, j))
1614 : END DO
1615 : END DO
1616 314 : DEALLOCATE (ri_data%t_2c_inv)
1617 :
1618 314 : DO j = 1, SIZE(ri_data%t_2c_pot, 2)
1619 498 : DO i = 1, SIZE(ri_data%t_2c_pot, 1)
1620 368 : CALL dbt_destroy(ri_data%t_2c_pot(i, j))
1621 : END DO
1622 : END DO
1623 314 : DEALLOCATE (ri_data%t_2c_pot)
1624 :
1625 130 : IF (ALLOCATED(ri_data%kp_mat_2c_pot)) THEN
1626 1362 : DO j = 1, SIZE(ri_data%kp_mat_2c_pot, 2)
1627 2670 : DO i = 1, SIZE(ri_data%kp_mat_2c_pot, 1)
1628 2616 : CALL dbcsr_release(ri_data%kp_mat_2c_pot(i, j))
1629 : END DO
1630 : END DO
1631 54 : DEALLOCATE (ri_data%kp_mat_2c_pot)
1632 : END IF
1633 :
1634 130 : IF (ALLOCATED(ri_data%kp_t_3c_int)) THEN
1635 1362 : DO i = 1, SIZE(ri_data%kp_t_3c_int)
1636 1362 : CALL dbt_destroy(ri_data%kp_t_3c_int(i))
1637 : END DO
1638 1362 : DEALLOCATE (ri_data%kp_t_3c_int)
1639 : END IF
1640 :
1641 130 : IF (ALLOCATED(ri_data%rho_ao_t)) THEN
1642 0 : DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1643 0 : DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1644 0 : CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1645 : END DO
1646 : END DO
1647 0 : DEALLOCATE (ri_data%rho_ao_t)
1648 : END IF
1649 :
1650 130 : IF (ALLOCATED(ri_data%ks_t)) THEN
1651 0 : DO j = 1, SIZE(ri_data%ks_t, 2)
1652 0 : DO i = 1, SIZE(ri_data%ks_t, 1)
1653 0 : CALL dbt_destroy(ri_data%ks_t(i, j))
1654 : END DO
1655 : END DO
1656 0 : DEALLOCATE (ri_data%ks_t)
1657 : END IF
1658 :
1659 130 : IF (ALLOCATED(ri_data%iatom_to_subgroup)) THEN
1660 162 : DO i = 1, SIZE(ri_data%iatom_to_subgroup)
1661 162 : DEALLOCATE (ri_data%iatom_to_subgroup(i)%array)
1662 : END DO
1663 54 : DEALLOCATE (ri_data%iatom_to_subgroup)
1664 : END IF
1665 :
1666 130 : CALL timestop(handle)
1667 130 : END SUBROUTINE hfx_ri_release
1668 :
1669 : ! **************************************************************************************************
1670 : !> \brief - This routine allocates and initializes the basis_info and basis_parameter types
1671 : !> \param basis_parameter ...
1672 : !> \param basis_info ...
1673 : !> \param qs_kind_set ...
1674 : !> \param basis_type ...
1675 : !> \par History
1676 : !> 07.2011 refactored
1677 : ! **************************************************************************************************
1678 2114 : SUBROUTINE hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, &
1679 : basis_type)
1680 : TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1681 : TYPE(hfx_basis_info_type) :: basis_info
1682 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1683 : CHARACTER(LEN=*) :: basis_type
1684 :
1685 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_create_basis_types'
1686 :
1687 : INTEGER :: co_counter, handle, i, ikind, ipgf, iset, j, k, la, max_am_kind, max_coeff, &
1688 : max_nsgfl, max_pgf, max_pgf_kind, max_set, nkind, nl_count, nset, nseta, offset_a, &
1689 : offset_a1, s_offset_nl_a, sgfa, so_counter
1690 2114 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
1691 2114 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
1692 2114 : REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
1693 : TYPE(gto_basis_set_type), POINTER :: orb_basis_a
1694 :
1695 2114 : CALL timeset(routineN, handle)
1696 :
1697 : ! BASIS parameter
1698 2114 : nkind = SIZE(qs_kind_set, 1)
1699 : !
1700 10216 : ALLOCATE (basis_parameter(nkind))
1701 2114 : max_set = 0
1702 5988 : DO ikind = 1, nkind
1703 3874 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_a, basis_type=basis_type)
1704 : CALL get_qs_kind_set(qs_kind_set, &
1705 : maxsgf=basis_info%max_sgf, &
1706 : maxnset=basis_info%max_set, &
1707 : maxlgto=basis_info%max_am, &
1708 3874 : basis_type=basis_type)
1709 3874 : IF (basis_info%max_set < max_set) CPABORT("UNEXPECTED MAX_SET")
1710 3874 : max_set = MAX(max_set, basis_info%max_set)
1711 : CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
1712 : lmax=basis_parameter(ikind)%lmax, &
1713 : lmin=basis_parameter(ikind)%lmin, &
1714 : npgf=basis_parameter(ikind)%npgf, &
1715 : nset=basis_parameter(ikind)%nset, &
1716 : zet=basis_parameter(ikind)%zet, &
1717 : nsgf_set=basis_parameter(ikind)%nsgf, &
1718 : first_sgf=basis_parameter(ikind)%first_sgf, &
1719 : sphi=basis_parameter(ikind)%sphi, &
1720 : nsgf=basis_parameter(ikind)%nsgf_total, &
1721 : l=basis_parameter(ikind)%nl, &
1722 : nshell=basis_parameter(ikind)%nshell, &
1723 : set_radius=basis_parameter(ikind)%set_radius, &
1724 : pgf_radius=basis_parameter(ikind)%pgf_radius, &
1725 5988 : kind_radius=basis_parameter(ikind)%kind_radius)
1726 : END DO
1727 5988 : DO ikind = 1, nkind
1728 15496 : ALLOCATE (basis_parameter(ikind)%nsgfl(0:basis_info%max_am, max_set))
1729 48538 : basis_parameter(ikind)%nsgfl = 0
1730 3874 : nset = basis_parameter(ikind)%nset
1731 3874 : nshell => basis_parameter(ikind)%nshell
1732 17096 : DO iset = 1, nset
1733 44624 : DO i = 0, basis_info%max_am
1734 29642 : nl_count = 0
1735 69166 : DO j = 1, nshell(iset)
1736 69166 : IF (basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
1737 : END DO
1738 40750 : basis_parameter(ikind)%nsgfl(i, iset) = nl_count
1739 : END DO
1740 : END DO
1741 : END DO
1742 :
1743 : max_nsgfl = 0
1744 : max_pgf = 0
1745 5988 : DO ikind = 1, nkind
1746 3874 : max_coeff = 0
1747 3874 : max_am_kind = 0
1748 3874 : max_pgf_kind = 0
1749 3874 : npgfa => basis_parameter(ikind)%npgf
1750 3874 : nseta = basis_parameter(ikind)%nset
1751 3874 : nl_a => basis_parameter(ikind)%nsgfl
1752 3874 : la_max => basis_parameter(ikind)%lmax
1753 3874 : la_min => basis_parameter(ikind)%lmin
1754 14982 : DO iset = 1, nseta
1755 11108 : max_pgf_kind = MAX(max_pgf_kind, npgfa(iset))
1756 : max_pgf = MAX(max_pgf, npgfa(iset))
1757 28578 : DO la = la_min(iset), la_max(iset)
1758 13596 : max_nsgfl = MAX(max_nsgfl, nl_a(la, iset))
1759 13596 : max_coeff = MAX(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
1760 24704 : max_am_kind = MAX(max_am_kind, la)
1761 : END DO
1762 : END DO
1763 23244 : ALLOCATE (basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
1764 2185532 : basis_parameter(ikind)%sphi_ext = 0.0_dp
1765 : END DO
1766 :
1767 5988 : DO ikind = 1, nkind
1768 3874 : sphi_a => basis_parameter(ikind)%sphi
1769 3874 : nseta = basis_parameter(ikind)%nset
1770 3874 : la_max => basis_parameter(ikind)%lmax
1771 3874 : la_min => basis_parameter(ikind)%lmin
1772 3874 : npgfa => basis_parameter(ikind)%npgf
1773 3874 : first_sgfa => basis_parameter(ikind)%first_sgf
1774 3874 : nl_a => basis_parameter(ikind)%nsgfl
1775 17096 : DO iset = 1, nseta
1776 11108 : sgfa = first_sgfa(1, iset)
1777 35908 : DO ipgf = 1, npgfa(iset)
1778 20926 : offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
1779 20926 : s_offset_nl_a = 0
1780 59294 : DO la = la_min(iset), la_max(iset)
1781 27260 : offset_a = offset_a1 + ncoset(la - 1)
1782 : co_counter = 0
1783 27260 : co_counter = co_counter + 1
1784 27260 : so_counter = 0
1785 84788 : DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
1786 242572 : DO i = offset_a + 1, offset_a + nco(la)
1787 157784 : so_counter = so_counter + 1
1788 215312 : basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
1789 : END DO
1790 : END DO
1791 48186 : s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
1792 : END DO
1793 : END DO
1794 : END DO
1795 : END DO
1796 :
1797 2114 : CALL timestop(handle)
1798 :
1799 2114 : END SUBROUTINE hfx_create_basis_types
1800 :
1801 : ! **************************************************************************************************
1802 : !> \brief ...
1803 : !> \param basis_parameter ...
1804 : ! **************************************************************************************************
1805 2114 : SUBROUTINE hfx_release_basis_types(basis_parameter)
1806 : TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1807 :
1808 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_release_basis_types'
1809 :
1810 : INTEGER :: handle, i
1811 :
1812 2114 : CALL timeset(routineN, handle)
1813 :
1814 : !! BASIS parameter
1815 5988 : DO i = 1, SIZE(basis_parameter)
1816 3874 : DEALLOCATE (basis_parameter(i)%nsgfl)
1817 5988 : DEALLOCATE (basis_parameter(i)%sphi_ext)
1818 : END DO
1819 2114 : DEALLOCATE (basis_parameter)
1820 2114 : CALL timestop(handle)
1821 :
1822 2114 : END SUBROUTINE hfx_release_basis_types
1823 :
1824 : ! **************************************************************************************************
1825 : !> \brief - Parses the memory section
1826 : !> \param memory_parameter ...
1827 : !> \param hf_sub_section ...
1828 : !> \param storage_id ...
1829 : !> \param i_thread ...
1830 : !> \param n_threads ...
1831 : !> \param para_env ...
1832 : !> \param irep ...
1833 : !> \param skip_disk ...
1834 : !> \param skip_in_core_forces ...
1835 : ! **************************************************************************************************
1836 2422 : SUBROUTINE parse_memory_section(memory_parameter, hf_sub_section, storage_id, &
1837 : i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
1838 : TYPE(hfx_memory_type) :: memory_parameter
1839 : TYPE(section_vals_type), POINTER :: hf_sub_section
1840 : INTEGER, INTENT(OUT), OPTIONAL :: storage_id
1841 : INTEGER, INTENT(IN), OPTIONAL :: i_thread, n_threads
1842 : TYPE(mp_para_env_type), OPTIONAL :: para_env
1843 : INTEGER, INTENT(IN), OPTIONAL :: irep
1844 : LOGICAL, INTENT(IN) :: skip_disk, skip_in_core_forces
1845 :
1846 : CHARACTER(LEN=512) :: error_msg
1847 : CHARACTER(LEN=default_path_length) :: char_val, filename, orig_wd
1848 : INTEGER :: int_val, stat
1849 : LOGICAL :: check, logic_val
1850 : REAL(dp) :: real_val
1851 :
1852 : check = (PRESENT(storage_id) .EQV. PRESENT(i_thread)) .AND. &
1853 : (PRESENT(storage_id) .EQV. PRESENT(n_threads)) .AND. &
1854 : (PRESENT(storage_id) .EQV. PRESENT(para_env)) .AND. &
1855 2422 : (PRESENT(storage_id) .EQV. PRESENT(irep))
1856 0 : CPASSERT(check)
1857 :
1858 : ! Memory Storage
1859 2422 : CALL section_vals_val_get(hf_sub_section, "MAX_MEMORY", i_val=int_val)
1860 2422 : memory_parameter%max_memory = int_val
1861 2422 : memory_parameter%max_compression_counter = int_val*1024_int_8*128_int_8
1862 2422 : CALL section_vals_val_get(hf_sub_section, "EPS_STORAGE", r_val=real_val)
1863 2422 : memory_parameter%eps_storage_scaling = real_val
1864 2422 : IF (int_val == 0) THEN
1865 20 : memory_parameter%do_all_on_the_fly = .TRUE.
1866 : ELSE
1867 2402 : memory_parameter%do_all_on_the_fly = .FALSE.
1868 : END IF
1869 2422 : memory_parameter%cache_size = CACHE_SIZE
1870 2422 : memory_parameter%bits_max_val = BITS_MAX_VAL
1871 2422 : memory_parameter%actual_memory_usage = 1
1872 2422 : IF (.NOT. skip_in_core_forces) THEN
1873 1422 : CALL section_vals_val_get(hf_sub_section, "TREAT_FORCES_IN_CORE", l_val=logic_val)
1874 1422 : memory_parameter%treat_forces_in_core = logic_val
1875 : END IF
1876 :
1877 : ! ** IF MAX_MEM == 0 overwrite this flag to false
1878 2422 : IF (memory_parameter%do_all_on_the_fly) memory_parameter%treat_forces_in_core = .FALSE.
1879 :
1880 : ! Disk Storage
1881 2422 : IF (.NOT. skip_disk) THEN
1882 1422 : memory_parameter%actual_memory_usage_disk = 1
1883 1422 : CALL section_vals_val_get(hf_sub_section, "MAX_DISK_SPACE", i_val=int_val)
1884 1422 : memory_parameter%max_compression_counter_disk = int_val*1024_int_8*128_int_8
1885 1422 : IF (int_val == 0) THEN
1886 1416 : memory_parameter%do_disk_storage = .FALSE.
1887 : ELSE
1888 6 : memory_parameter%do_disk_storage = .TRUE.
1889 : END IF
1890 1422 : CALL section_vals_val_get(hf_sub_section, "STORAGE_LOCATION", c_val=char_val)
1891 1422 : CALL compress(char_val, .TRUE.)
1892 : !! Add ending / if necessary
1893 :
1894 1422 : IF (SCAN(char_val, "/", .TRUE.) /= LEN_TRIM(char_val)) THEN
1895 1422 : WRITE (filename, '(A,A)') TRIM(char_val), "/"
1896 1422 : CALL compress(filename)
1897 : ELSE
1898 0 : filename = TRIM(char_val)
1899 : END IF
1900 1422 : CALL compress(filename, .TRUE.)
1901 :
1902 : !! quickly check if we can write on storage_location
1903 1422 : CALL m_getcwd(orig_wd)
1904 1422 : CALL m_chdir(TRIM(filename), stat)
1905 1422 : IF (stat /= 0) THEN
1906 0 : WRITE (error_msg, '(A,A,A)') "Request for disk storage failed due to unknown error while writing to ", &
1907 0 : TRIM(filename), ". Please check STORAGE_LOCATION"
1908 0 : CPABORT(error_msg)
1909 : END IF
1910 1422 : CALL m_chdir(orig_wd, stat)
1911 :
1912 1422 : memory_parameter%storage_location = filename
1913 1422 : CALL compress(memory_parameter%storage_location, .TRUE.)
1914 : ELSE
1915 1000 : memory_parameter%do_disk_storage = .FALSE.
1916 : END IF
1917 2422 : IF (PRESENT(storage_id)) THEN
1918 1422 : storage_id = (irep - 1)*para_env%num_pe*n_threads + para_env%mepos*n_threads + i_thread - 1
1919 : END IF
1920 2422 : END SUBROUTINE parse_memory_section
1921 :
1922 : ! **************************************************************************************************
1923 : !> \brief - This routine deallocates all data structures
1924 : !> \param x_data contains all relevant data structures for hfx runs
1925 : !> \par History
1926 : !> 09.2007 created [Manuel Guidon]
1927 : !> \author Manuel Guidon
1928 : ! **************************************************************************************************
1929 1412 : SUBROUTINE hfx_release(x_data)
1930 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1931 :
1932 : INTEGER :: i, i_thread, irep, n_rep_hf, n_threads
1933 : TYPE(cp_logger_type), POINTER :: logger
1934 : TYPE(hfx_type), POINTER :: actual_x_data
1935 :
1936 : !! There might be 2 hf sections
1937 :
1938 1412 : n_rep_hf = x_data(1, 1)%n_rep_hf
1939 1412 : n_threads = SIZE(x_data, 2)
1940 :
1941 1412 : IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. &
1942 : x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
1943 368 : init_t_c_g0_lmax = -1
1944 368 : CALL free_C0()
1945 : END IF
1946 2824 : DO i_thread = 1, n_threads
1947 4246 : DO irep = 1, n_rep_hf
1948 1422 : actual_x_data => x_data(irep, i_thread)
1949 1422 : DEALLOCATE (actual_x_data%neighbor_cells)
1950 1422 : DEALLOCATE (actual_x_data%distribution_energy)
1951 1422 : DEALLOCATE (actual_x_data%distribution_forces)
1952 :
1953 1422 : IF (actual_x_data%load_balance_parameter%blocks_initialized) THEN
1954 1306 : DEALLOCATE (actual_x_data%blocks)
1955 1306 : IF (i_thread == 1) THEN
1956 1306 : DEALLOCATE (actual_x_data%pmax_block)
1957 : END IF
1958 : END IF
1959 :
1960 1422 : IF (i_thread == 1) THEN
1961 1422 : DEALLOCATE (actual_x_data%atomic_pair_list)
1962 1422 : DEALLOCATE (actual_x_data%atomic_pair_list_forces)
1963 : END IF
1964 :
1965 1422 : IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1966 : actual_x_data%screening_parameter%do_p_screening_forces) THEN
1967 1394 : IF (i_thread == 1) THEN
1968 1394 : DEALLOCATE (actual_x_data%pmax_atom)
1969 5636 : DO i = 1, SIZE(actual_x_data%initial_p)
1970 5636 : DEALLOCATE (actual_x_data%initial_p(i)%p_kind)
1971 : END DO
1972 1394 : DEALLOCATE (actual_x_data%initial_p)
1973 :
1974 1394 : DEALLOCATE (actual_x_data%pmax_atom_forces)
1975 5636 : DO i = 1, SIZE(actual_x_data%initial_p_forces)
1976 5636 : DEALLOCATE (actual_x_data%initial_p_forces(i)%p_kind)
1977 : END DO
1978 1394 : DEALLOCATE (actual_x_data%initial_p_forces)
1979 : END IF
1980 1394 : DEALLOCATE (actual_x_data%map_atom_to_kind_atom)
1981 : END IF
1982 1422 : IF (i_thread == 1) THEN
1983 1422 : DEALLOCATE (actual_x_data%is_assoc_atomic_block)
1984 1422 : DEALLOCATE (actual_x_data%atomic_block_offset)
1985 1422 : DEALLOCATE (actual_x_data%set_offset)
1986 1422 : DEALLOCATE (actual_x_data%block_offset)
1987 : END IF
1988 :
1989 : !! BASIS parameter
1990 1422 : CALL hfx_release_basis_types(actual_x_data%basis_parameter)
1991 :
1992 : !MK Release libint and libderiv data structure
1993 1422 : CALL cp_libint_cleanup_eri(actual_x_data%lib)
1994 1422 : CALL cp_libint_cleanup_eri1(actual_x_data%lib_deriv)
1995 1422 : CALL cp_libint_static_cleanup()
1996 :
1997 : !! Deallocate containers
1998 1422 : CALL dealloc_containers(actual_x_data%store_ints, actual_x_data%memory_parameter%actual_memory_usage)
1999 1422 : CALL dealloc_containers(actual_x_data%store_forces, actual_x_data%memory_parameter%actual_memory_usage)
2000 :
2001 : !! Deallocate containers
2002 : CALL hfx_init_container(actual_x_data%store_ints%maxval_container_disk, &
2003 : actual_x_data%memory_parameter%actual_memory_usage_disk, &
2004 1422 : .FALSE.)
2005 1422 : IF (actual_x_data%memory_parameter%do_disk_storage) THEN
2006 6 : CALL close_file(unit_number=actual_x_data%store_ints%maxval_container_disk%unit, file_status="DELETE")
2007 : END IF
2008 1422 : DEALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
2009 1422 : DEALLOCATE (actual_x_data%store_ints%maxval_container_disk)
2010 :
2011 92430 : DO i = 1, 64
2012 : CALL hfx_init_container(actual_x_data%store_ints%integral_containers_disk(i), &
2013 : actual_x_data%memory_parameter%actual_memory_usage_disk, &
2014 91008 : .FALSE.)
2015 91008 : IF (actual_x_data%memory_parameter%do_disk_storage) THEN
2016 384 : CALL close_file(unit_number=actual_x_data%store_ints%integral_containers_disk(i)%unit, file_status="DELETE")
2017 : END IF
2018 92430 : DEALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
2019 : END DO
2020 1422 : DEALLOCATE (actual_x_data%store_ints%integral_containers_disk)
2021 :
2022 : ! ** screening functions
2023 1422 : IF (actual_x_data%screen_funct_is_initialized) THEN
2024 1306 : DEALLOCATE (actual_x_data%screen_funct_coeffs_set)
2025 1306 : DEALLOCATE (actual_x_data%screen_funct_coeffs_kind)
2026 1306 : DEALLOCATE (actual_x_data%pair_dist_radii_pgf)
2027 1306 : DEALLOCATE (actual_x_data%screen_funct_coeffs_pgf)
2028 1306 : actual_x_data%screen_funct_is_initialized = .FALSE.
2029 : END IF
2030 :
2031 : ! ** maps
2032 1422 : IF (ASSOCIATED(actual_x_data%map_atoms_to_cpus)) THEN
2033 3916 : DO i = 1, SIZE(actual_x_data%map_atoms_to_cpus)
2034 2610 : DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%iatom_list)
2035 3916 : DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%jatom_list)
2036 : END DO
2037 1306 : DEALLOCATE (actual_x_data%map_atoms_to_cpus)
2038 : END IF
2039 :
2040 2834 : IF (actual_x_data%do_hfx_ri) THEN
2041 108 : CALL hfx_ri_release(actual_x_data%ri_data)
2042 108 : IF (ASSOCIATED(actual_x_data%ri_data%ri_section)) THEN
2043 108 : logger => cp_get_default_logger()
2044 : CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr_dbcsr, logger, actual_x_data%ri_data%ri_section, &
2045 108 : "PRINT%RI_INFO")
2046 : END IF
2047 108 : IF (ASSOCIATED(actual_x_data%ri_data%hfx_section)) THEN
2048 108 : logger => cp_get_default_logger()
2049 : CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr, logger, actual_x_data%ri_data%hfx_section, &
2050 108 : "HF_INFO")
2051 : END IF
2052 108 : DEALLOCATE (actual_x_data%ri_data)
2053 : END IF
2054 : END DO
2055 :
2056 : END DO
2057 :
2058 1412 : DEALLOCATE (x_data)
2059 1412 : END SUBROUTINE hfx_release
2060 :
2061 : ! **************************************************************************************************
2062 : !> \brief - This routine computes the neighbor cells that are taken into account
2063 : !> in periodic runs
2064 : !> \param x_data contains all relevant data structures for hfx runs
2065 : !> \param pbc_shells number of shells taken into account
2066 : !> \param cell cell
2067 : !> \param i_thread current thread ID
2068 : !> \param nkp_grid ...
2069 : !> \par History
2070 : !> 09.2007 created [Manuel Guidon]
2071 : !> \author Manuel Guidon
2072 : ! **************************************************************************************************
2073 9677 : SUBROUTINE hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
2074 : TYPE(hfx_type), POINTER :: x_data
2075 : INTEGER, INTENT(INOUT) :: pbc_shells
2076 : TYPE(cell_type), POINTER :: cell
2077 : INTEGER, INTENT(IN) :: i_thread
2078 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
2079 :
2080 : CHARACTER(LEN=512) :: error_msg
2081 : CHARACTER(LEN=64) :: char_nshells
2082 : INTEGER :: i, idx, ikind, ipgf, iset, ishell, j, jkind, jpgf, jset, jshell, k, kshell, l, &
2083 : m(3), max_shell, nkp(3), nseta, nsetb, perd(3), total_number_of_cells, ub, ub_max
2084 9677 : INTEGER, DIMENSION(:), POINTER :: la_max, lb_max, npgfa, npgfb
2085 : LOGICAL :: do_kpoints, image_cell_found, &
2086 : nothing_more_to_add
2087 : REAL(dp) :: cross_product(3), dist_min, distance(14), l_min, normal(3, 6), P(3, 14), &
2088 : plane_vector(3, 2), point_in_plane(3), r(3), R1, R_max, R_max_stress, s(3), x, y, z, Zeta1
2089 9677 : REAL(dp), DIMENSION(:, :), POINTER :: zeta, zetb
2090 9677 : TYPE(hfx_cell_type), ALLOCATABLE, DIMENSION(:) :: tmp_neighbor_cells
2091 :
2092 9677 : total_number_of_cells = 0
2093 :
2094 38708 : nkp = 1
2095 9677 : IF (PRESENT(nkp_grid)) nkp = nkp_grid
2096 38546 : do_kpoints = ANY(nkp > 1)
2097 :
2098 : ! ** Check some settings
2099 9677 : IF (i_thread == 1) THEN
2100 : IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. &
2101 : x_data%potential_parameter%potential_type /= do_potential_short .AND. &
2102 426 : x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. &
2103 : x_data%potential_parameter%potential_type /= do_potential_id) THEN
2104 : CALL cp_warn(__LOCATION__, &
2105 : "Periodic Hartree Fock calculation requested without use "// &
2106 : "of a truncated or shortrange potential. This may lead to unphysical total energies. "// &
2107 96 : "Use a truncated potential to avoid possible problems.")
2108 330 : ELSE IF (x_data%potential_parameter%potential_type /= do_potential_id) THEN
2109 : !If k-points, use the Born-von Karman super cell as reference
2110 : l_min = MIN(REAL(nkp(1), dp)*plane_distance(1, 0, 0, cell), &
2111 : REAL(nkp(2), dp)*plane_distance(0, 1, 0, cell), &
2112 308 : REAL(nkp(3), dp)*plane_distance(0, 0, 1, cell))
2113 308 : l_min = 0.5_dp*l_min
2114 308 : IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
2115 38 : IF (.NOT. do_kpoints) THEN
2116 : WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2117 : "Periodic Hartree Fock calculation requested with the use "// &
2118 : "of a truncated or shortrange potential. "// &
2119 38 : "The cutoff radius (", x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
2120 38 : " A) is larger than half the minimal cell dimension (", &
2121 38 : l_min*a_bohr*1e+10_dp, " A). This may lead to unphysical "// &
2122 : "total energies. Reduce the cutoff radius in order to avoid "// &
2123 76 : "possible problems."
2124 : ELSE
2125 : WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2126 : "K-point Hartree-Fock calculation requested with the use of a "// &
2127 0 : "truncated or shortrange potential. The cutoff radius (", &
2128 0 : x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
2129 0 : " A) is larger than half the minimal Born-von Karman supercell dimension (", &
2130 0 : l_min*a_bohr*1e+10_dp, " A). This may lead "// &
2131 : "to unphysical total energies. Reduce the cutoff radius or increase "// &
2132 0 : "the number of K-points in order to avoid possible problems."
2133 : END IF
2134 38 : CALL cp_warn(__LOCATION__, error_msg)
2135 : END IF
2136 : END IF
2137 : END IF
2138 :
2139 16829 : SELECT CASE (x_data%potential_parameter%potential_type)
2140 : CASE (do_potential_truncated, do_potential_mix_cl_trunc, do_potential_short)
2141 7152 : R_max = 0.0_dp
2142 19754 : DO ikind = 1, SIZE(x_data%basis_parameter)
2143 12602 : la_max => x_data%basis_parameter(ikind)%lmax
2144 12602 : zeta => x_data%basis_parameter(ikind)%zet
2145 12602 : nseta = x_data%basis_parameter(ikind)%nset
2146 12602 : npgfa => x_data%basis_parameter(ikind)%npgf
2147 43376 : DO jkind = 1, SIZE(x_data%basis_parameter)
2148 23622 : lb_max => x_data%basis_parameter(jkind)%lmax
2149 23622 : zetb => x_data%basis_parameter(jkind)%zet
2150 23622 : nsetb = x_data%basis_parameter(jkind)%nset
2151 23622 : npgfb => x_data%basis_parameter(jkind)%npgf
2152 98196 : DO iset = 1, nseta
2153 267136 : DO jset = 1, nsetb
2154 557076 : DO ipgf = 1, npgfa(iset)
2155 1080230 : DO jpgf = 1, npgfb(jset)
2156 585126 : Zeta1 = zeta(ipgf, iset) + zetb(jpgf, jset)
2157 : R1 = 1.0_dp/SQRT(Zeta1)*mul_fact(la_max(iset) + lb_max(jset))* &
2158 585126 : SQRT(-LOG(x_data%screening_parameter%eps_schwarz))
2159 898688 : R_max = MAX(R1, R_max)
2160 : END DO
2161 : END DO
2162 : END DO
2163 : END DO
2164 : END DO
2165 : END DO
2166 :
2167 7152 : R_max = 2.0_dp*R_max + x_data%potential_parameter%cutoff_radius
2168 7152 : nothing_more_to_add = .FALSE.
2169 7152 : max_shell = 0
2170 7152 : total_number_of_cells = 0
2171 7152 : ub = 1
2172 7152 : DEALLOCATE (x_data%neighbor_cells)
2173 57216 : ALLOCATE (x_data%neighbor_cells(1))
2174 28608 : x_data%neighbor_cells(1)%cell = 0.0_dp
2175 28608 : x_data%neighbor_cells(1)%cell_r = 0.0_dp
2176 :
2177 : ! ** What follows is kind of a ray tracing algorithm
2178 : ! ** Given a image cell (ishell, jshell, kshell) we try to figure out the
2179 : ! ** shortest distance of this image cell to the basic unit cell (0,0,0), i.e. the point
2180 : ! ** (0.0, 0.0, 0.0)
2181 : ! ** This is achieved by checking the 8 Corners of the cell, and, in addition, the shortest distance
2182 : ! ** to all 6 faces. The faces are only taken into account if the penetration point of the normal
2183 : ! ** to the plane defined by a face lies within this face.
2184 : ! ** This is very fast, because no trigonometric functions are being used
2185 : ! ** The points are defined as follows
2186 : ! **
2187 : ! **
2188 : ! ** _________________________
2189 : ! ** /P4____________________P8/|
2190 : ! ** / / ___________________/ / |
2191 : ! ** / / /| | / / | z
2192 : ! ** / / / | | / / . | /|\ _ y
2193 : ! ** / / /| | | / / /| | | /|
2194 : ! ** / / / | | | / / / | | | /
2195 : ! ** / / / | | | / / /| | | | /
2196 : ! ** / /_/___| | |__________/ / / | | | |/
2197 : ! ** /P2______| | |_________P6/ / | | | ----------> x
2198 : ! ** | _______| | |_________| | | | | |
2199 : ! ** | | | | | |________________| | |
2200 : ! ** | | | |P3___________________P7 |
2201 : ! ** | | | / / _________________ / /
2202 : ! ** | | | / / / | | |/ / /
2203 : ! ** | | | / / / | | | / /
2204 : ! ** | | |/ / / | | |/ /
2205 : ! ** | | | / / | | ' /
2206 : ! ** | | |/_/_______________| | /
2207 : ! ** | |____________________| | /
2208 : ! ** |P1_____________________P5/
2209 : ! **
2210 : ! **
2211 :
2212 36212 : DO WHILE (.NOT. nothing_more_to_add)
2213 : ! Calculate distances to the eight points P1 to P8
2214 29060 : image_cell_found = .FALSE.
2215 1225012 : ALLOCATE (tmp_neighbor_cells(1:ub))
2216 963472 : DO i = 1, ub - 1
2217 963472 : tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2218 : END DO
2219 29060 : ub_max = (2*max_shell + 1)**3
2220 29060 : DEALLOCATE (x_data%neighbor_cells)
2221 4415880 : ALLOCATE (x_data%neighbor_cells(1:ub_max))
2222 963472 : DO i = 1, ub - 1
2223 963472 : x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2224 : END DO
2225 3248988 : DO i = ub, ub_max
2226 12879712 : x_data%neighbor_cells(i)%cell = 0.0_dp
2227 12908772 : x_data%neighbor_cells(i)%cell_r = 0.0_dp
2228 : END DO
2229 :
2230 29060 : DEALLOCATE (tmp_neighbor_cells)
2231 :
2232 116240 : perd(1:3) = x_data%periodic_parameter%perd(1:3)
2233 :
2234 148136 : DO ishell = -max_shell*perd(1), max_shell*perd(1)
2235 800728 : DO jshell = -max_shell*perd(2), max_shell*perd(2)
2236 4809680 : DO kshell = -max_shell*perd(3), max_shell*perd(3)
2237 4038012 : IF (MAX(ABS(ishell), ABS(jshell), ABS(kshell)) /= max_shell) CYCLE
2238 : idx = 0
2239 8039532 : DO j = 0, 1
2240 5359688 : x = -1.0_dp/2.0_dp + j*1.0_dp
2241 18758908 : DO k = 0, 1
2242 10719376 : y = -1.0_dp/2.0_dp + k*1.0_dp
2243 37517816 : DO l = 0, 1
2244 21438752 : z = -1.0_dp/2.0_dp + l*1.0_dp
2245 21438752 : idx = idx + 1
2246 21438752 : P(1, idx) = x + ishell
2247 21438752 : P(2, idx) = y + jshell
2248 21438752 : P(3, idx) = z + kshell
2249 21438752 : CALL scaled_to_real(r, P(:, idx), cell)
2250 85755008 : distance(idx) = SQRT(SUM(r**2))
2251 96474384 : P(1:3, idx) = r
2252 : END DO
2253 : END DO
2254 : END DO
2255 : ! Now check distance to Faces and only take them into account if the base point lies within quadrilateral
2256 :
2257 : ! Face A (1342) 1 is the reference
2258 2679844 : idx = idx + 1
2259 10719376 : plane_vector(:, 1) = P(:, 3) - P(:, 1)
2260 10719376 : plane_vector(:, 2) = P(:, 2) - P(:, 1)
2261 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2262 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2263 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2264 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2265 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2266 :
2267 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 3), P(:, 4), P(:, 2), point_in_plane)) THEN
2268 51796 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2269 : ELSE
2270 2628048 : distance(idx) = HUGE(distance(idx))
2271 : END IF
2272 :
2273 : ! Face B (1562) 1 is the reference
2274 2679844 : idx = idx + 1
2275 10719376 : plane_vector(:, 1) = P(:, 2) - P(:, 1)
2276 10719376 : plane_vector(:, 2) = P(:, 5) - P(:, 1)
2277 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2278 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2279 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2280 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2281 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2282 :
2283 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 5), P(:, 6), P(:, 2), point_in_plane)) THEN
2284 51972 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2285 : ELSE
2286 2627872 : distance(idx) = HUGE(distance(idx))
2287 : END IF
2288 :
2289 : ! Face C (5786) 5 is the reference
2290 2679844 : idx = idx + 1
2291 10719376 : plane_vector(:, 1) = P(:, 7) - P(:, 5)
2292 10719376 : plane_vector(:, 2) = P(:, 6) - P(:, 5)
2293 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2294 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2295 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2296 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2297 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 5) + normal(2, 1)*P(2, 5) + normal(3, 1)*P(3, 5))
2298 :
2299 2679844 : IF (point_is_in_quadrilateral(P(:, 5), P(:, 7), P(:, 8), P(:, 6), point_in_plane)) THEN
2300 51796 : distance(idx) = ABS(normal(1, 1)*P(1, 5) + normal(2, 1)*P(2, 5) + normal(3, 1)*P(3, 5))
2301 : ELSE
2302 2628048 : distance(idx) = HUGE(distance(idx))
2303 : END IF
2304 :
2305 : ! Face D (3784) 3 is the reference
2306 2679844 : idx = idx + 1
2307 10719376 : plane_vector(:, 1) = P(:, 7) - P(:, 3)
2308 10719376 : plane_vector(:, 2) = P(:, 4) - P(:, 3)
2309 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2310 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2311 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2312 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2313 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 3) + normal(2, 1)*P(2, 3) + normal(3, 1)*P(3, 3))
2314 :
2315 2679844 : IF (point_is_in_quadrilateral(P(:, 3), P(:, 7), P(:, 8), P(:, 4), point_in_plane)) THEN
2316 51972 : distance(idx) = ABS(normal(1, 1)*P(1, 3) + normal(2, 1)*P(2, 3) + normal(3, 1)*P(3, 3))
2317 : ELSE
2318 2627872 : distance(idx) = HUGE(distance(idx))
2319 : END IF
2320 :
2321 : ! Face E (2684) 2 is the reference
2322 2679844 : idx = idx + 1
2323 10719376 : plane_vector(:, 1) = P(:, 6) - P(:, 2)
2324 10719376 : plane_vector(:, 2) = P(:, 4) - P(:, 2)
2325 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2326 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2327 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2328 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2329 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 2) + normal(2, 1)*P(2, 2) + normal(3, 1)*P(3, 2))
2330 :
2331 2679844 : IF (point_is_in_quadrilateral(P(:, 2), P(:, 6), P(:, 8), P(:, 4), point_in_plane)) THEN
2332 51776 : distance(idx) = ABS(normal(1, 1)*P(1, 2) + normal(2, 1)*P(2, 2) + normal(3, 1)*P(3, 2))
2333 : ELSE
2334 2628068 : distance(idx) = HUGE(distance(idx))
2335 : END IF
2336 :
2337 : ! Face F (1573) 1 is the reference
2338 2679844 : idx = idx + 1
2339 10719376 : plane_vector(:, 1) = P(:, 5) - P(:, 1)
2340 10719376 : plane_vector(:, 2) = P(:, 3) - P(:, 1)
2341 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2342 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2343 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2344 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2345 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2346 :
2347 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 5), P(:, 7), P(:, 3), point_in_plane)) THEN
2348 51776 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2349 : ELSE
2350 2628068 : distance(idx) = HUGE(distance(idx))
2351 : END IF
2352 :
2353 42877504 : dist_min = MINVAL(distance)
2354 2679844 : IF (max_shell == 0) THEN
2355 7152 : image_cell_found = .TRUE.
2356 : END IF
2357 3332436 : IF (dist_min < R_max) THEN
2358 631076 : total_number_of_cells = total_number_of_cells + 1
2359 2524304 : x_data%neighbor_cells(ub)%cell = REAL([ishell, jshell, kshell], dp)
2360 631076 : ub = ub + 1
2361 631076 : image_cell_found = .TRUE.
2362 : END IF
2363 :
2364 : END DO
2365 : END DO
2366 : END DO
2367 36212 : IF (image_cell_found) THEN
2368 21908 : max_shell = max_shell + 1
2369 : ELSE
2370 : nothing_more_to_add = .TRUE.
2371 : END IF
2372 : END DO
2373 : ! now remove what is not needed
2374 695444 : ALLOCATE (tmp_neighbor_cells(total_number_of_cells))
2375 638228 : DO i = 1, ub - 1
2376 638228 : tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2377 : END DO
2378 7152 : DEALLOCATE (x_data%neighbor_cells)
2379 : ! If we only need the supercell, total_number_of_cells is still 0, repair
2380 7152 : IF (total_number_of_cells == 0) THEN
2381 0 : total_number_of_cells = 1
2382 0 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2383 0 : DO i = 1, total_number_of_cells
2384 0 : x_data%neighbor_cells(i)%cell = 0.0_dp
2385 0 : x_data%neighbor_cells(i)%cell_r = 0.0_dp
2386 : END DO
2387 : ELSE
2388 688292 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2389 638228 : DO i = 1, total_number_of_cells
2390 638228 : x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2391 : END DO
2392 : END IF
2393 7152 : DEALLOCATE (tmp_neighbor_cells)
2394 :
2395 7152 : IF (x_data%periodic_parameter%number_of_shells == do_hfx_auto_shells) THEN
2396 : ! Do nothing
2397 : ELSE
2398 60 : total_number_of_cells = 0
2399 206 : DO i = 0, x_data%periodic_parameter%number_of_shells
2400 206 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2401 : END DO
2402 60 : IF (total_number_of_cells < SIZE(x_data%neighbor_cells)) THEN
2403 60 : IF (i_thread == 1) THEN
2404 4 : WRITE (char_nshells, '(I3)') SIZE(x_data%neighbor_cells)
2405 : WRITE (error_msg, '(A,A,A)') "Periodic Hartree Fock calculation requested with use "// &
2406 : "of a truncated potential. The number of shells to be considered "// &
2407 : "might be too small. CP2K conservatively estimates to need "//TRIM(char_nshells)//" periodic images "// &
2408 4 : "Please carefully check if you get converged results."
2409 4 : CPWARN(error_msg)
2410 : END IF
2411 : END IF
2412 60 : total_number_of_cells = 0
2413 206 : DO i = 0, x_data%periodic_parameter%number_of_shells
2414 206 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2415 : END DO
2416 60 : DEALLOCATE (x_data%neighbor_cells)
2417 :
2418 1272 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2419 60 : m = 0
2420 60 : i = 1
2421 3168 : DO WHILE (SUM(m**2) <= x_data%periodic_parameter%number_of_shells)
2422 2928 : x_data%neighbor_cells(i)%cell = REAL(m, dp)
2423 732 : CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2424 732 : i = i + 1
2425 : END DO
2426 : END IF
2427 : CASE DEFAULT
2428 2525 : total_number_of_cells = 0
2429 2525 : IF (pbc_shells == -1) pbc_shells = 0
2430 5050 : DO i = 0, pbc_shells
2431 5050 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2432 : END DO
2433 2525 : DEALLOCATE (x_data%neighbor_cells)
2434 :
2435 25250 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2436 :
2437 2525 : m = 0
2438 2525 : i = 1
2439 29877 : DO WHILE (SUM(m**2) <= pbc_shells)
2440 10100 : x_data%neighbor_cells(i)%cell = REAL(m, dp)
2441 2525 : CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2442 5050 : i = i + 1
2443 : END DO
2444 : END SELECT
2445 :
2446 : ! ** Transform into real coord
2447 639150 : DO i = 1, SIZE(x_data%neighbor_cells)
2448 : r = 0.0_dp
2449 2517892 : x_data%neighbor_cells(i)%cell_r(:) = 0.0_dp
2450 2517892 : s = x_data%neighbor_cells(i)%cell(:)
2451 639150 : CALL scaled_to_real(x_data%neighbor_cells(i)%cell_r, s, cell)
2452 : END DO
2453 9677 : x_data%periodic_parameter%number_of_shells = pbc_shells
2454 :
2455 9677 : R_max_stress = 0.0_dp
2456 639150 : DO i = 1, SIZE(x_data%neighbor_cells)
2457 3157042 : R_max_stress = MAX(R_max_stress, MAXVAL(ABS(x_data%neighbor_cells(i)%cell_r(:))))
2458 : END DO
2459 125801 : R_max_stress = R_max_stress + ABS(MAXVAL(cell%hmat(:, :)))
2460 9677 : x_data%periodic_parameter%R_max_stress = R_max_stress
2461 :
2462 9677 : END SUBROUTINE hfx_create_neighbor_cells
2463 :
2464 : ! performs a fuzzy check of being in a quadrilateral
2465 : ! **************************************************************************************************
2466 : !> \brief ...
2467 : !> \param A ...
2468 : !> \param B ...
2469 : !> \param C ...
2470 : !> \param D ...
2471 : !> \param P ...
2472 : !> \return ...
2473 : ! **************************************************************************************************
2474 16079064 : FUNCTION point_is_in_quadrilateral(A, B, C, D, P)
2475 : REAL(dp) :: A(3), B(3), C(3), D(3), P(3)
2476 : LOGICAL :: point_is_in_quadrilateral
2477 :
2478 : REAL(dp), PARAMETER :: fuzzy = 1000.0_dp*EPSILON(1.0_dp)
2479 :
2480 : REAL(dp) :: dot00, dot01, dot02, dot11, dot12, &
2481 : invDenom, u, v, v0(3), v1(3), v2(3)
2482 :
2483 16079064 : point_is_in_quadrilateral = .FALSE.
2484 :
2485 : ! ** Check for both triangles ABC and ACD
2486 : ! **
2487 : ! ** D -------------- C
2488 : ! ** / /
2489 : ! ** / /
2490 : ! ** A----------------B
2491 : ! **
2492 : ! **
2493 : ! **
2494 :
2495 : ! ** ABC
2496 :
2497 64316256 : v0 = D - A
2498 64316256 : v1 = C - A
2499 64316256 : v2 = P - A
2500 :
2501 : ! ** Compute dot products
2502 64316256 : dot00 = DOT_PRODUCT(v0, v0)
2503 64316256 : dot01 = DOT_PRODUCT(v0, v1)
2504 64316256 : dot02 = DOT_PRODUCT(v0, v2)
2505 64316256 : dot11 = DOT_PRODUCT(v1, v1)
2506 64316256 : dot12 = DOT_PRODUCT(v1, v2)
2507 :
2508 : ! ** Compute barycentric coordinates
2509 16079064 : invDenom = 1/(dot00*dot11 - dot01*dot01)
2510 16079064 : u = (dot11*dot02 - dot01*dot12)*invDenom
2511 16079064 : v = (dot00*dot12 - dot01*dot02)*invDenom
2512 : ! ** Check if point is in triangle
2513 16079064 : IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2514 16079064 : point_is_in_quadrilateral = .TRUE.
2515 : RETURN
2516 : END IF
2517 63092592 : v0 = C - A
2518 63092592 : v1 = B - A
2519 63092592 : v2 = P - A
2520 :
2521 : ! ** Compute dot products
2522 63092592 : dot00 = DOT_PRODUCT(v0, v0)
2523 63092592 : dot01 = DOT_PRODUCT(v0, v1)
2524 63092592 : dot02 = DOT_PRODUCT(v0, v2)
2525 63092592 : dot11 = DOT_PRODUCT(v1, v1)
2526 63092592 : dot12 = DOT_PRODUCT(v1, v2)
2527 :
2528 : ! ** Compute barycentric coordinates
2529 15773148 : invDenom = 1/(dot00*dot11 - dot01*dot01)
2530 15773148 : u = (dot11*dot02 - dot01*dot12)*invDenom
2531 15773148 : v = (dot00*dot12 - dot01*dot02)*invDenom
2532 :
2533 : ! ** Check if point is in triangle
2534 15773148 : IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2535 5172 : point_is_in_quadrilateral = .TRUE.
2536 5172 : RETURN
2537 : END IF
2538 :
2539 : END FUNCTION point_is_in_quadrilateral
2540 :
2541 : ! **************************************************************************************************
2542 : !> \brief - This routine deletes all list entries in a container in order to
2543 : !> deallocate the memory.
2544 : !> \param container container that contains the compressed elements
2545 : !> \param memory_usage ...
2546 : !> \param do_disk_storage ...
2547 : !> \par History
2548 : !> 10.2007 created [Manuel Guidon]
2549 : !> \author Manuel Guidon
2550 : ! **************************************************************************************************
2551 3816920 : SUBROUTINE hfx_init_container(container, memory_usage, do_disk_storage)
2552 : TYPE(hfx_container_type) :: container
2553 : INTEGER :: memory_usage
2554 : LOGICAL :: do_disk_storage
2555 :
2556 : TYPE(hfx_container_node), POINTER :: current, next
2557 :
2558 : !! DEALLOCATE memory
2559 :
2560 3816920 : current => container%first
2561 7813863 : DO WHILE (ASSOCIATED(current))
2562 3996943 : next => current%next
2563 3996943 : DEALLOCATE (current)
2564 3996943 : current => next
2565 : END DO
2566 :
2567 : !! Allocate first list entry, init members
2568 3916159920 : ALLOCATE (container%first)
2569 : container%first%prev => NULL()
2570 : container%first%next => NULL()
2571 3816920 : container%current => container%first
2572 3912343000 : container%current%data = 0
2573 3816920 : container%element_counter = 1
2574 3816920 : memory_usage = 1
2575 :
2576 3816920 : IF (do_disk_storage) THEN
2577 : !! close the file, if this is no the first time
2578 390 : IF (container%unit /= -1) THEN
2579 0 : CALL close_file(unit_number=container%unit)
2580 : END IF
2581 : CALL open_file(file_name=TRIM(container%filename), file_status="UNKNOWN", file_form="UNFORMATTED", file_action="WRITE", &
2582 390 : unit_number=container%unit)
2583 : END IF
2584 :
2585 3816920 : END SUBROUTINE hfx_init_container
2586 :
2587 : ! **************************************************************************************************
2588 : !> \brief - This routine stores the data obtained from the load balance routine
2589 : !> for the energy
2590 : !> \param ptr_to_distr contains data to store
2591 : !> \param x_data contains all relevant data structures for hfx runs
2592 : !> \par History
2593 : !> 09.2007 created [Manuel Guidon]
2594 : !> \author Manuel Guidon
2595 : ! **************************************************************************************************
2596 2356 : SUBROUTINE hfx_set_distr_energy(ptr_to_distr, x_data)
2597 : TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2598 : TYPE(hfx_type), POINTER :: x_data
2599 :
2600 2356 : DEALLOCATE (x_data%distribution_energy)
2601 :
2602 157726 : ALLOCATE (x_data%distribution_energy(SIZE(ptr_to_distr)))
2603 306028 : x_data%distribution_energy = ptr_to_distr
2604 :
2605 2356 : END SUBROUTINE hfx_set_distr_energy
2606 :
2607 : ! **************************************************************************************************
2608 : !> \brief - This routine stores the data obtained from the load balance routine
2609 : !> for the forces
2610 : !> \param ptr_to_distr contains data to store
2611 : !> \param x_data contains all relevant data structures for hfx runs
2612 : !> \par History
2613 : !> 09.2007 created [Manuel Guidon]
2614 : !> \author Manuel Guidon
2615 : ! **************************************************************************************************
2616 1476 : SUBROUTINE hfx_set_distr_forces(ptr_to_distr, x_data)
2617 : TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2618 : TYPE(hfx_type), POINTER :: x_data
2619 :
2620 1476 : DEALLOCATE (x_data%distribution_forces)
2621 :
2622 98886 : ALLOCATE (x_data%distribution_forces(SIZE(ptr_to_distr)))
2623 191880 : x_data%distribution_forces = ptr_to_distr
2624 :
2625 1476 : END SUBROUTINE hfx_set_distr_forces
2626 :
2627 : ! **************************************************************************************************
2628 : !> \brief - resets the maximum memory usage for a HFX calculation subtracting
2629 : !> all relevant buffers from the input MAX_MEM value and add 10% of
2630 : !> safety margin
2631 : !> \param memory_parameter Memory information
2632 : !> \param subtr_size_mb size of buffers in MiB
2633 : !> \par History
2634 : !> 02.2009 created [Manuel Guidon]
2635 : !> \author Manuel Guidon
2636 : ! **************************************************************************************************
2637 39397 : SUBROUTINE hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
2638 :
2639 : TYPE(hfx_memory_type) :: memory_parameter
2640 : INTEGER(int_8), INTENT(IN) :: subtr_size_mb
2641 :
2642 : INTEGER(int_8) :: max_memory
2643 :
2644 39397 : max_memory = memory_parameter%max_memory
2645 39397 : max_memory = max_memory - subtr_size_mb
2646 39397 : IF (max_memory <= 0) THEN
2647 38 : memory_parameter%do_all_on_the_fly = .TRUE.
2648 38 : memory_parameter%max_compression_counter = 0
2649 : ELSE
2650 39359 : memory_parameter%do_all_on_the_fly = .FALSE.
2651 39359 : memory_parameter%max_compression_counter = max_memory*1024_int_8*128_int_8
2652 : END IF
2653 39397 : END SUBROUTINE hfx_reset_memory_usage_counter
2654 :
2655 : ! **************************************************************************************************
2656 : !> \brief - This routine prints some information on HFX
2657 : !> \param x_data contains all relevant data structures for hfx runs
2658 : !> \param hfx_section HFX input section
2659 : !> \par History
2660 : !> 03.2008 created [Manuel Guidon]
2661 : !> \author Manuel Guidon
2662 : ! **************************************************************************************************
2663 1314 : SUBROUTINE hfx_print_std_info(x_data, hfx_section)
2664 : TYPE(hfx_type), POINTER :: x_data
2665 : TYPE(section_vals_type), POINTER :: hfx_section
2666 :
2667 : INTEGER :: iw
2668 : TYPE(cp_logger_type), POINTER :: logger
2669 :
2670 1314 : NULLIFY (logger)
2671 1314 : logger => cp_get_default_logger()
2672 :
2673 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2674 1314 : extension=".scfLog")
2675 :
2676 1314 : IF (iw > 0) THEN
2677 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2678 320 : "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2679 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2680 320 : "HFX_INFO| EPS_SCHWARZ_FORCES ", x_data%screening_parameter%eps_schwarz_forces
2681 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2682 320 : "HFX_INFO| EPS_STORAGE_SCALING: ", x_data%memory_parameter%eps_storage_scaling
2683 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2684 320 : "HFX_INFO| NBINS: ", x_data%load_balance_parameter%nbins
2685 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2686 320 : "HFX_INFO| BLOCK_SIZE: ", x_data%load_balance_parameter%block_size
2687 320 : IF (x_data%periodic_parameter%do_periodic) THEN
2688 94 : IF (x_data%periodic_parameter%mode == -1) THEN
2689 : WRITE (UNIT=iw, FMT="((T3,A,T77,A))") &
2690 92 : "HFX_INFO| NUMBER_OF_SHELLS: ", "AUTO"
2691 : ELSE
2692 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2693 2 : "HFX_INFO| NUMBER_OF_SHELLS: ", x_data%periodic_parameter%mode
2694 : END IF
2695 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2696 94 : "HFX_INFO| Number of periodic shells considered: ", x_data%periodic_parameter%number_of_shells
2697 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20),/)") &
2698 94 : "HFX_INFO| Number of periodic cells considered: ", SIZE(x_data%neighbor_cells)
2699 : ELSE
2700 : WRITE (UNIT=iw, FMT="((T3,A,T77,A))") &
2701 226 : "HFX_INFO| Number of periodic shells considered: ", "NONE"
2702 : WRITE (UNIT=iw, FMT="((T3,A,T77,A),/)") &
2703 226 : "HFX_INFO| Number of periodic cells considered: ", "NONE"
2704 : END IF
2705 : END IF
2706 1314 : END SUBROUTINE hfx_print_std_info
2707 :
2708 : ! **************************************************************************************************
2709 : !> \brief ...
2710 : !> \param ri_data ...
2711 : !> \param hfx_section ...
2712 : ! **************************************************************************************************
2713 108 : SUBROUTINE hfx_print_ri_info(ri_data, hfx_section)
2714 : TYPE(hfx_ri_type), POINTER :: ri_data
2715 : TYPE(section_vals_type), POINTER :: hfx_section
2716 :
2717 : INTEGER :: iw
2718 : REAL(dp) :: rc_ang
2719 : TYPE(cp_logger_type), POINTER :: logger
2720 : TYPE(section_vals_type), POINTER :: ri_section
2721 :
2722 108 : NULLIFY (logger, ri_section)
2723 108 : logger => cp_get_default_logger()
2724 :
2725 108 : ri_section => ri_data%ri_section
2726 :
2727 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2728 108 : extension=".scfLog")
2729 :
2730 108 : IF (iw > 0) THEN
2731 :
2732 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
2733 59 : SELECT CASE (ri_metric%potential_type)
2734 : CASE (do_potential_coulomb)
2735 : WRITE (UNIT=iw, FMT="(/T3,A,T74,A)") &
2736 11 : "HFX_RI_INFO| RI metric: ", "COULOMB"
2737 : CASE (do_potential_short)
2738 : WRITE (UNIT=iw, FMT="(T3,A,T71,A)") &
2739 1 : "HFX_RI_INFO| RI metric: ", "SHORTRANGE"
2740 : WRITE (iw, '(T3,A,T61,F20.10)') &
2741 1 : "HFX_RI_INFO| Omega: ", ri_metric%omega
2742 1 : rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2743 : WRITE (iw, '(T3,A,T61,F20.10)') &
2744 1 : "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2745 : CASE (do_potential_long)
2746 : WRITE (UNIT=iw, FMT="(T3,A,T72,A)") &
2747 0 : "HFX_RI_INFO| RI metric: ", "LONGRANGE"
2748 : WRITE (iw, '(T3,A,T61,F20.10)') &
2749 0 : "HFX_RI_INFO| Omega: ", ri_metric%omega
2750 : CASE (do_potential_id)
2751 : WRITE (UNIT=iw, FMT="(T3,A,T74,A)") &
2752 30 : "HFX_RI_INFO| RI metric: ", "OVERLAP"
2753 : CASE (do_potential_truncated)
2754 : WRITE (UNIT=iw, FMT="(T3,A,T64,A)") &
2755 5 : "HFX_RI_INFO| RI metric: ", "TRUNCATED COULOMB"
2756 5 : rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2757 : WRITE (iw, '(T3,A,T61,F20.10)') &
2758 53 : "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2759 : END SELECT
2760 :
2761 : END ASSOCIATE
2762 51 : SELECT CASE (ri_data%flavor)
2763 : CASE (ri_mo)
2764 : WRITE (UNIT=iw, FMT="(T3, A, T79, A)") &
2765 3 : "HFX_RI_INFO| RI flavor: ", "MO"
2766 : CASE (ri_pmat)
2767 : WRITE (UNIT=iw, FMT="(T3, A, T78, A)") &
2768 48 : "HFX_RI_INFO| RI flavor: ", "RHO"
2769 : END SELECT
2770 48 : SELECT CASE (ri_data%t2c_method)
2771 : CASE (hfx_ri_do_2c_iter)
2772 : WRITE (UNIT=iw, FMT="(T3, A, T69, A)") &
2773 0 : "HFX_RI_INFO| Matrix SQRT/INV", "DBCSR / iter"
2774 : CASE (hfx_ri_do_2c_diag)
2775 : WRITE (UNIT=iw, FMT="(T3, A, T65, A)") &
2776 48 : "HFX_RI_INFO| Matrix SQRT/INV", "Dense / diag"
2777 : END SELECT
2778 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2779 48 : "HFX_RI_INFO| EPS_FILTER", ri_data%filter_eps
2780 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2781 48 : "HFX_RI_INFO| EPS_FILTER 2-center", ri_data%filter_eps_2c
2782 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2783 48 : "HFX_RI_INFO| EPS_FILTER storage", ri_data%filter_eps_storage
2784 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2785 48 : "HFX_RI_INFO| EPS_FILTER MO", ri_data%filter_eps_mo
2786 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2787 48 : "HFX_RI_INFO| EPS_PGF_ORB", ri_data%eps_pgf_orb
2788 : WRITE (UNIT=iw, FMT="((T3, A, T73, ES8.1))") &
2789 48 : "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
2790 : WRITE (UNIT=iw, FMT="((T3, A, T73, ES8.1))") &
2791 48 : "HFX_RI_INFO| EPS_SCHWARZ_FORCES: ", ri_data%eps_schwarz_forces
2792 : WRITE (UNIT=iw, FMT="(T3, A, T78, I3)") &
2793 48 : "HFX_RI_INFO| Minimum block size", ri_data%min_bsize
2794 : WRITE (UNIT=iw, FMT="(T3, A, T78, I3)") &
2795 48 : "HFX_RI_INFO| MO block size", ri_data%max_bsize_MO
2796 : WRITE (UNIT=iw, FMT="(T3, A, T79, I2)") &
2797 48 : "HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
2798 : END IF
2799 :
2800 108 : END SUBROUTINE hfx_print_ri_info
2801 :
2802 : ! **************************************************************************************************
2803 : !> \brief ...
2804 : !> \param x_data ...
2805 : !> \param hfx_section ...
2806 : !> \param i_rep ...
2807 : ! **************************************************************************************************
2808 1422 : SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep)
2809 : TYPE(hfx_type), POINTER :: x_data
2810 : TYPE(section_vals_type), POINTER :: hfx_section
2811 : INTEGER, INTENT(IN) :: i_rep
2812 :
2813 : INTEGER :: iw
2814 : REAL(dp) :: rc_ang
2815 : TYPE(cp_logger_type), POINTER :: logger
2816 :
2817 1422 : NULLIFY (logger)
2818 1422 : logger => cp_get_default_logger()
2819 :
2820 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2821 1422 : extension=".scfLog")
2822 :
2823 1422 : IF (iw > 0) THEN
2824 : WRITE (UNIT=iw, FMT="(/,(T3,A,T61,I20))") &
2825 368 : "HFX_INFO| Replica ID: ", i_rep
2826 :
2827 : WRITE (iw, '(T3,A,T61,F20.10)') &
2828 368 : "HFX_INFO| FRACTION: ", x_data%general_parameter%fraction
2829 597 : SELECT CASE (x_data%potential_parameter%potential_type)
2830 : CASE (do_potential_coulomb)
2831 : WRITE (UNIT=iw, FMT="((T3,A,T74,A))") &
2832 229 : "HFX_INFO| Interaction Potential: ", "COULOMB"
2833 : CASE (do_potential_short)
2834 : WRITE (UNIT=iw, FMT="((T3,A,T71,A))") &
2835 12 : "HFX_INFO| Interaction Potential: ", "SHORTRANGE"
2836 : WRITE (iw, '(T3,A,T61,F20.10)') &
2837 12 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2838 12 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2839 : WRITE (iw, '(T3,A,T61,F20.10)') &
2840 12 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2841 : CASE (do_potential_long)
2842 : WRITE (UNIT=iw, FMT="((T3,A,T72,A))") &
2843 4 : "HFX_INFO| Interaction Potential: ", "LONGRANGE"
2844 : WRITE (iw, '(T3,A,T61,F20.10)') &
2845 4 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2846 : CASE (do_potential_mix_cl)
2847 : WRITE (UNIT=iw, FMT="((T3,A,T75,A))") &
2848 7 : "HFX_INFO| Interaction Potential: ", "MIX_CL"
2849 : WRITE (iw, '(T3,A,T61,F20.10)') &
2850 7 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2851 : WRITE (iw, '(T3,A,T61,F20.10)') &
2852 7 : "HFX_INFO| SCALE_COULOMB: ", x_data%potential_parameter%scale_coulomb
2853 : WRITE (iw, '(T3,A,T61,F20.10)') &
2854 7 : "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2855 : CASE (do_potential_gaussian)
2856 : WRITE (UNIT=iw, FMT="((T3,A,T73,A))") &
2857 0 : "HFX_INFO| Interaction Potential: ", "GAUSSIAN"
2858 : WRITE (iw, '(T3,A,T61,F20.10)') &
2859 0 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2860 : CASE (do_potential_mix_lg)
2861 : WRITE (UNIT=iw, FMT="((T3,A,T75,A))") &
2862 2 : "HFX_INFO| Interaction Potential: ", "MIX_LG"
2863 : WRITE (iw, '(T3,A,T61,F20.10)') &
2864 2 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2865 : WRITE (iw, '(T3,A,T61,F20.10)') &
2866 2 : "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2867 : WRITE (iw, '(T3,A,T61,F20.10)') &
2868 2 : "HFX_INFO| SCALE_GAUSSIAN: ", x_data%potential_parameter%scale_gaussian
2869 : CASE (do_potential_id)
2870 : WRITE (UNIT=iw, FMT="((T3,A,T73,A))") &
2871 11 : "HFX_INFO| Interaction Potential: ", "IDENTITY"
2872 : CASE (do_potential_truncated)
2873 : WRITE (UNIT=iw, FMT="((T3,A,T72,A))") &
2874 94 : "HFX_INFO| Interaction Potential: ", "TRUNCATED"
2875 94 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2876 : WRITE (iw, '(T3,A,T61,F20.10)') &
2877 94 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2878 : CASE (do_potential_mix_cl_trunc)
2879 : WRITE (UNIT=iw, FMT="((T3,A,T65,A))") &
2880 9 : "HFX_INFO| Interaction Potential: ", "TRUNCATED MIX_CL"
2881 9 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2882 : WRITE (iw, '(T3,A,T61,F20.10)') &
2883 377 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2884 : END SELECT
2885 :
2886 : END IF
2887 1422 : IF (x_data%do_hfx_ri) THEN
2888 108 : CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
2889 : ELSE
2890 1314 : CALL hfx_print_std_info(x_data, hfx_section)
2891 : END IF
2892 :
2893 : CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2894 1422 : "HF_INFO")
2895 1422 : END SUBROUTINE hfx_print_info
2896 :
2897 : ! **************************************************************************************************
2898 : !> \brief ...
2899 : !> \param DATA ...
2900 : !> \param memory_usage ...
2901 : ! **************************************************************************************************
2902 32468 : SUBROUTINE dealloc_containers(DATA, memory_usage)
2903 : TYPE(hfx_compression_type) :: data
2904 : INTEGER :: memory_usage
2905 :
2906 : INTEGER :: bin, i
2907 :
2908 64936 : DO bin = 1, SIZE(data%maxval_container)
2909 : CALL hfx_init_container(data%maxval_container(bin), memory_usage, &
2910 32468 : .FALSE.)
2911 64936 : DEALLOCATE (data%maxval_container(bin)%first)
2912 : END DO
2913 32468 : DEALLOCATE (data%maxval_container)
2914 32468 : DEALLOCATE (data%maxval_cache)
2915 :
2916 64936 : DO bin = 1, SIZE(data%integral_containers, 2)
2917 2142888 : DO i = 1, 64
2918 : CALL hfx_init_container(data%integral_containers(i, bin), memory_usage, &
2919 2077952 : .FALSE.)
2920 2110420 : DEALLOCATE (data%integral_containers(i, bin)%first)
2921 : END DO
2922 : END DO
2923 32468 : DEALLOCATE (data%integral_containers)
2924 :
2925 32468 : DEALLOCATE (data%integral_caches)
2926 :
2927 32468 : END SUBROUTINE dealloc_containers
2928 :
2929 : ! **************************************************************************************************
2930 : !> \brief ...
2931 : !> \param DATA ...
2932 : !> \param bin_size ...
2933 : ! **************************************************************************************************
2934 32468 : SUBROUTINE alloc_containers(DATA, bin_size)
2935 : TYPE(hfx_compression_type) :: data
2936 : INTEGER, INTENT(IN) :: bin_size
2937 :
2938 : INTEGER :: bin, i
2939 :
2940 33377104 : ALLOCATE (data%maxval_cache(bin_size))
2941 64936 : DO bin = 1, bin_size
2942 64936 : data%maxval_cache(bin)%element_counter = 1
2943 : END DO
2944 129872 : ALLOCATE (data%maxval_container(bin_size))
2945 64936 : DO bin = 1, bin_size
2946 33312168 : ALLOCATE (data%maxval_container(bin)%first)
2947 : data%maxval_container(bin)%first%prev => NULL()
2948 : data%maxval_container(bin)%first%next => NULL()
2949 32468 : data%maxval_container(bin)%current => data%maxval_container(bin)%first
2950 33279700 : data%maxval_container(bin)%current%data = 0
2951 64936 : data%maxval_container(bin)%element_counter = 1
2952 : END DO
2953 :
2954 2207824 : ALLOCATE (data%integral_containers(64, bin_size))
2955 35455056 : ALLOCATE (data%integral_caches(64, bin_size))
2956 :
2957 64936 : DO bin = 1, bin_size
2958 2142888 : DO i = 1, 64
2959 2077952 : data%integral_caches(i, bin)%element_counter = 1
2960 2129900800 : data%integral_caches(i, bin)%data = 0
2961 2131978752 : ALLOCATE (data%integral_containers(i, bin)%first)
2962 : data%integral_containers(i, bin)%first%prev => NULL()
2963 : data%integral_containers(i, bin)%first%next => NULL()
2964 2077952 : data%integral_containers(i, bin)%current => data%integral_containers(i, bin)%first
2965 2129900800 : data%integral_containers(i, bin)%current%data = 0
2966 2110420 : data%integral_containers(i, bin)%element_counter = 1
2967 : END DO
2968 : END DO
2969 :
2970 32468 : END SUBROUTINE alloc_containers
2971 :
2972 : ! **************************************************************************************************
2973 : !> \brief Compares the non-technical parts of two HFX input section and check whether they are the same
2974 : !> Ignore things that would not change results (MEMORY, LOAD_BALANCE)
2975 : !> \param hfx_section1 ...
2976 : !> \param hfx_section2 ...
2977 : !> \param is_identical ...
2978 : !> \param same_except_frac ...
2979 : !> \return ...
2980 : ! **************************************************************************************************
2981 582 : SUBROUTINE compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
2982 :
2983 : TYPE(section_vals_type), POINTER :: hfx_section1, hfx_section2
2984 : LOGICAL, INTENT(OUT) :: is_identical
2985 : LOGICAL, INTENT(OUT), OPTIONAL :: same_except_frac
2986 :
2987 : CHARACTER(LEN=default_path_length) :: cval1, cval2
2988 : INTEGER :: irep, ival1, ival2, n_rep_hf1, n_rep_hf2
2989 : LOGICAL :: lval1, lval2
2990 : REAL(dp) :: rval1, rval2
2991 : TYPE(section_vals_type), POINTER :: hfx_sub_section1, hfx_sub_section2
2992 :
2993 194 : is_identical = .TRUE.
2994 194 : IF (PRESENT(same_except_frac)) same_except_frac = .FALSE.
2995 :
2996 194 : CALL section_vals_get(hfx_section1, n_repetition=n_rep_hf1)
2997 194 : CALL section_vals_get(hfx_section2, n_repetition=n_rep_hf2)
2998 194 : is_identical = n_rep_hf1 == n_rep_hf2
2999 200 : IF (.NOT. is_identical) RETURN
3000 :
3001 134 : DO irep = 1, n_rep_hf1
3002 70 : CALL section_vals_val_get(hfx_section1, "PW_HFX", l_val=lval1, i_rep_section=irep)
3003 70 : CALL section_vals_val_get(hfx_section2, "PW_HFX", l_val=lval2, i_rep_section=irep)
3004 70 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3005 :
3006 70 : CALL section_vals_val_get(hfx_section1, "PW_HFX_BLOCKSIZE", i_val=ival1, i_rep_section=irep)
3007 70 : CALL section_vals_val_get(hfx_section2, "PW_HFX_BLOCKSIZE", i_val=ival2, i_rep_section=irep)
3008 70 : IF (ival1 /= ival2) is_identical = .FALSE.
3009 :
3010 70 : CALL section_vals_val_get(hfx_section1, "TREAT_LSD_IN_CORE", l_val=lval1, i_rep_section=irep)
3011 70 : CALL section_vals_val_get(hfx_section2, "TREAT_LSD_IN_CORE", l_val=lval2, i_rep_section=irep)
3012 70 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3013 :
3014 70 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "INTERACTION_POTENTIAL", i_rep_section=irep)
3015 70 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "INTERACTION_POTENTIAL", i_rep_section=irep)
3016 :
3017 70 : CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3018 70 : CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3019 70 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3020 :
3021 70 : CALL section_vals_val_get(hfx_sub_section1, "POTENTIAL_TYPE", i_val=ival1, i_rep_section=irep)
3022 70 : CALL section_vals_val_get(hfx_sub_section2, "POTENTIAL_TYPE", i_val=ival2, i_rep_section=irep)
3023 70 : IF (ival1 /= ival2) is_identical = .FALSE.
3024 70 : IF (.NOT. is_identical) RETURN
3025 :
3026 64 : IF (ival1 == do_potential_truncated .OR. ival1 == do_potential_mix_cl_trunc) THEN
3027 6 : CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3028 6 : CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3029 6 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3030 :
3031 6 : CALL section_vals_val_get(hfx_sub_section1, "T_C_G_DATA", c_val=cval1, i_rep_section=irep)
3032 6 : CALL section_vals_val_get(hfx_sub_section2, "T_C_G_DATA", c_val=cval2, i_rep_section=irep)
3033 6 : IF (cval1 /= cval2) is_identical = .FALSE.
3034 : END IF
3035 :
3036 64 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_COULOMB", r_val=rval1, i_rep_section=irep)
3037 64 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_COULOMB", r_val=rval2, i_rep_section=irep)
3038 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3039 :
3040 64 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_GAUSSIAN", r_val=rval1, i_rep_section=irep)
3041 64 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_GAUSSIAN", r_val=rval2, i_rep_section=irep)
3042 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3043 :
3044 64 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_LONGRANGE", r_val=rval1, i_rep_section=irep)
3045 64 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_LONGRANGE", r_val=rval2, i_rep_section=irep)
3046 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3047 :
3048 64 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "PERIODIC", i_rep_section=irep)
3049 64 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "PERIODIC", i_rep_section=irep)
3050 :
3051 64 : CALL section_vals_val_get(hfx_sub_section1, "NUMBER_OF_SHELLS", i_val=ival1, i_rep_section=irep)
3052 64 : CALL section_vals_val_get(hfx_sub_section2, "NUMBER_OF_SHELLS", i_val=ival2, i_rep_section=irep)
3053 64 : IF (ival1 /= ival2) is_identical = .FALSE.
3054 :
3055 64 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "RI", i_rep_section=irep)
3056 64 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "RI", i_rep_section=irep)
3057 :
3058 64 : CALL section_vals_val_get(hfx_sub_section1, "_SECTION_PARAMETERS_", l_val=lval1, i_rep_section=irep)
3059 64 : CALL section_vals_val_get(hfx_sub_section2, "_SECTION_PARAMETERS_", l_val=lval2, i_rep_section=irep)
3060 64 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3061 :
3062 64 : CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3063 64 : CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3064 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3065 :
3066 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_EIGVAL", r_val=rval1, i_rep_section=irep)
3067 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_EIGVAL", r_val=rval2, i_rep_section=irep)
3068 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3069 :
3070 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER", r_val=rval1, i_rep_section=irep)
3071 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER", r_val=rval2, i_rep_section=irep)
3072 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3073 :
3074 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_2C", r_val=rval1, i_rep_section=irep)
3075 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_2C", r_val=rval2, i_rep_section=irep)
3076 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3077 :
3078 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_MO", r_val=rval1, i_rep_section=irep)
3079 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_MO", r_val=rval2, i_rep_section=irep)
3080 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3081 :
3082 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_PGF_ORB", r_val=rval1, i_rep_section=irep)
3083 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_PGF_ORB", r_val=rval2, i_rep_section=irep)
3084 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3085 :
3086 64 : CALL section_vals_val_get(hfx_sub_section1, "MAX_BLOCK_SIZE_MO", i_val=ival1, i_rep_section=irep)
3087 64 : CALL section_vals_val_get(hfx_sub_section2, "MAX_BLOCK_SIZE_MO", i_val=ival2, i_rep_section=irep)
3088 64 : IF (ival1 /= ival2) is_identical = .FALSE.
3089 :
3090 64 : CALL section_vals_val_get(hfx_sub_section1, "MIN_BLOCK_SIZE", i_val=ival1, i_rep_section=irep)
3091 64 : CALL section_vals_val_get(hfx_sub_section2, "MIN_BLOCK_SIZE", i_val=ival2, i_rep_section=irep)
3092 64 : IF (ival1 /= ival2) is_identical = .FALSE.
3093 :
3094 64 : CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3095 64 : CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3096 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3097 :
3098 64 : CALL section_vals_val_get(hfx_sub_section1, "RI_FLAVOR", i_val=ival1, i_rep_section=irep)
3099 64 : CALL section_vals_val_get(hfx_sub_section2, "RI_FLAVOR", i_val=ival2, i_rep_section=irep)
3100 64 : IF (ival1 /= ival2) is_identical = .FALSE.
3101 :
3102 64 : CALL section_vals_val_get(hfx_sub_section1, "RI_METRIC", i_val=ival1, i_rep_section=irep)
3103 64 : CALL section_vals_val_get(hfx_sub_section2, "RI_METRIC", i_val=ival2, i_rep_section=irep)
3104 64 : IF (ival1 /= ival2) is_identical = .FALSE.
3105 :
3106 64 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "SCREENING", i_rep_section=irep)
3107 64 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "SCREENING", i_rep_section=irep)
3108 :
3109 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ", r_val=rval1, i_rep_section=irep)
3110 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ", r_val=rval2, i_rep_section=irep)
3111 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3112 :
3113 64 : CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ_FORCES", r_val=rval1, i_rep_section=irep)
3114 64 : CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ_FORCES", r_val=rval2, i_rep_section=irep)
3115 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3116 :
3117 64 : CALL section_vals_val_get(hfx_sub_section1, "P_SCREEN_CORRECTION_FACTOR", r_val=rval1, i_rep_section=irep)
3118 64 : CALL section_vals_val_get(hfx_sub_section2, "P_SCREEN_CORRECTION_FACTOR", r_val=rval2, i_rep_section=irep)
3119 64 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3120 :
3121 64 : CALL section_vals_val_get(hfx_sub_section1, "SCREEN_ON_INITIAL_P", l_val=lval1, i_rep_section=irep)
3122 64 : CALL section_vals_val_get(hfx_sub_section2, "SCREEN_ON_INITIAL_P", l_val=lval2, i_rep_section=irep)
3123 64 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3124 :
3125 64 : CALL section_vals_val_get(hfx_sub_section1, "SCREEN_P_FORCES", l_val=lval1, i_rep_section=irep)
3126 64 : CALL section_vals_val_get(hfx_sub_section2, "SCREEN_P_FORCES", l_val=lval2, i_rep_section=irep)
3127 1758 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3128 :
3129 : END DO
3130 :
3131 : !Test of the fraction
3132 64 : IF (is_identical) THEN
3133 120 : DO irep = 1, n_rep_hf1
3134 60 : CALL section_vals_val_get(hfx_section1, "FRACTION", r_val=rval1, i_rep_section=irep)
3135 60 : CALL section_vals_val_get(hfx_section2, "FRACTION", r_val=rval2, i_rep_section=irep)
3136 120 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3137 : END DO
3138 :
3139 60 : IF (PRESENT(same_except_frac)) THEN
3140 36 : IF (.NOT. is_identical) same_except_frac = .TRUE.
3141 : END IF
3142 : END IF
3143 :
3144 : END SUBROUTINE compare_hfx_sections
3145 :
3146 0 : END MODULE hfx_types
3147 :
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