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 1342 : 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 1342 : 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 1342 : CALL timeset(routineN, handle)
623 :
624 1342 : CALL cite_reference(Guidon2008)
625 1342 : CALL cite_reference(Guidon2009)
626 :
627 1342 : natom = SIZE(particle_set)
628 :
629 : !! There might be 2 hf sections
630 1342 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
631 1342 : n_threads = 1
632 1342 : !$ n_threads = omp_get_max_threads()
633 :
634 1342 : CALL section_vals_val_get(hfx_section, "RI%_SECTION_PARAMETERS_", l_val=do_ri)
635 1342 : IF (do_ri) n_threads = 1 ! RI implementation does not use threads
636 :
637 1342 : IF (PRESENT(orb_basis)) THEN
638 1342 : orb_basis_type = orb_basis
639 : ELSE
640 0 : orb_basis_type = "ORB"
641 : END IF
642 1342 : IF (PRESENT(ri_basis)) THEN
643 0 : ri_basis_type = ri_basis
644 : ELSE
645 1342 : ri_basis_type = "RI_HFX"
646 : END IF
647 :
648 5682038 : ALLOCATE (x_data(n_rep_hf, n_threads))
649 2684 : DO i_thread = 1, n_threads
650 4036 : DO irep = 1, n_rep_hf
651 1352 : actual_x_data => x_data(irep, i_thread)
652 : !! Get data from input file
653 : !!
654 : !! GENERAL params
655 1352 : CALL section_vals_val_get(hfx_section, "FRACTION", r_val=real_val, i_rep_section=irep)
656 1352 : actual_x_data%general_parameter%fraction = real_val
657 1352 : actual_x_data%n_rep_hf = n_rep_hf
658 :
659 1352 : NULLIFY (actual_x_data%map_atoms_to_cpus)
660 :
661 1352 : CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=logic_val, i_rep_section=irep)
662 1352 : actual_x_data%general_parameter%treat_lsd_in_core = logic_val
663 :
664 1352 : hfx_ri_section => section_vals_get_subs_vals(hfx_section, "RI")
665 1352 : CALL section_vals_val_get(hfx_ri_section, "_SECTION_PARAMETERS_", l_val=actual_x_data%do_hfx_ri)
666 :
667 : !! MEMORY section
668 1352 : 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 1352 : n_threads, para_env, irep, skip_disk=.FALSE., skip_in_core_forces=.FALSE.)
671 :
672 : !! PERIODIC section
673 1352 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
674 1352 : CALL section_vals_val_get(hf_sub_section, "NUMBER_OF_SHELLS", i_val=int_val)
675 1352 : actual_x_data%periodic_parameter%number_of_shells = int_val
676 1352 : actual_x_data%periodic_parameter%mode = int_val
677 1352 : CALL get_cell(cell=cell, periodic=actual_x_data%periodic_parameter%perd)
678 5408 : IF (SUM(actual_x_data%periodic_parameter%perd) == 0) THEN
679 926 : 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 1352 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "SCREENING", i_rep_section=irep)
686 1352 : CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ", r_val=real_val)
687 1352 : actual_x_data%screening_parameter%eps_schwarz = real_val
688 1352 : CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ_FORCES", r_val=real_val, explicit=explicit)
689 1352 : IF (explicit) THEN
690 194 : actual_x_data%screening_parameter%eps_schwarz_forces = real_val
691 : ELSE
692 : actual_x_data%screening_parameter%eps_schwarz_forces = &
693 1158 : 100._dp*actual_x_data%screening_parameter%eps_schwarz
694 : END IF
695 1352 : CALL section_vals_val_get(hf_sub_section, "SCREEN_P_FORCES", l_val=logic_val)
696 1352 : actual_x_data%screening_parameter%do_p_screening_forces = logic_val
697 1352 : CALL section_vals_val_get(hf_sub_section, "SCREEN_ON_INITIAL_P", l_val=logic_val)
698 1352 : actual_x_data%screening_parameter%do_initial_p_screening = logic_val
699 1352 : actual_x_data%screen_funct_is_initialized = .FALSE.
700 :
701 : !! INTERACTION_POTENTIAL section
702 1352 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
703 1352 : CALL section_vals_val_get(hf_sub_section, "POTENTIAL_TYPE", i_val=int_val)
704 1352 : actual_x_data%potential_parameter%potential_type = int_val
705 1352 : CALL section_vals_val_get(hf_sub_section, "OMEGA", r_val=real_val)
706 1352 : actual_x_data%potential_parameter%omega = real_val
707 1352 : CALL section_vals_val_get(hf_sub_section, "SCALE_COULOMB", r_val=real_val)
708 1352 : actual_x_data%potential_parameter%scale_coulomb = real_val
709 1352 : CALL section_vals_val_get(hf_sub_section, "SCALE_LONGRANGE", r_val=real_val)
710 1352 : actual_x_data%potential_parameter%scale_longrange = real_val
711 1352 : CALL section_vals_val_get(hf_sub_section, "SCALE_GAUSSIAN", r_val=real_val)
712 1352 : actual_x_data%potential_parameter%scale_gaussian = real_val
713 1352 : 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 1352 : 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 : END IF
734 1352 : IF (actual_x_data%potential_parameter%potential_type == do_potential_id) THEN
735 22 : actual_x_data%potential_parameter%cutoff_radius = 0.0_dp
736 : END IF
737 :
738 : !! LOAD_BALANCE section
739 1352 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "LOAD_BALANCE", i_rep_section=irep)
740 1352 : CALL section_vals_val_get(hf_sub_section, "NBINS", i_val=int_val)
741 1352 : actual_x_data%load_balance_parameter%nbins = MAX(1, int_val)
742 1352 : actual_x_data%load_balance_parameter%blocks_initialized = .FALSE.
743 :
744 1352 : CALL section_vals_val_get(hf_sub_section, "RANDOMIZE", l_val=logic_val)
745 1352 : actual_x_data%load_balance_parameter%do_randomize = logic_val
746 :
747 1352 : actual_x_data%load_balance_parameter%rtp_redistribute = .FALSE.
748 1352 : IF (ASSOCIATED(dft_control%rtp_control)) &
749 34 : actual_x_data%load_balance_parameter%rtp_redistribute = dft_control%rtp_control%hfx_redistribute
750 :
751 1352 : CALL section_vals_val_get(hf_sub_section, "BLOCK_SIZE", i_val=int_val)
752 : ! negative values ask for a computed default
753 1352 : IF (int_val <= 0) THEN
754 : ! this gives a reasonable number of blocks for binning, yet typically results in blocking.
755 : int_val = CEILING(0.1_dp*natom/ &
756 1352 : REAL(actual_x_data%load_balance_parameter%nbins*n_threads*para_env%num_pe, KIND=dp)**(0.25_dp))
757 : END IF
758 : ! at least 1 atom per block, and avoid overly large blocks
759 1352 : actual_x_data%load_balance_parameter%block_size = MIN(max_atom_block, MAX(1, int_val))
760 :
761 : CALL hfx_create_basis_types(actual_x_data%basis_parameter, actual_x_data%basis_info, qs_kind_set, &
762 1352 : orb_basis_type)
763 :
764 : !!**************************************************************************************************
765 : !! ** !! ** This code writes the contraction routines
766 : !! ** !! ** Very UGLY: BASIS_SET has to be 1 primitive and lmin=lmax=l. For g-functions
767 : !! ** !! **
768 : !! ** !! ** 1 4 4 1 1
769 : !! ** !! ** 1.0 1.0
770 : !! ** !! **
771 : !! ** k = max_am - 1
772 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"a"
773 : !! ** OPEN(UNIT=31415,FILE=filename)
774 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
775 : !! ** DO j=1,SIZE(sphi_a,2)
776 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
777 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
778 : !! ** j,&
779 : !! ** "-1)) = buffer1(i+imax*(",&
780 : !! ** j,&
781 : !! ** "-1)) + work(",&
782 : !! ** i-ncoset(k),&
783 : !! ** "+(i-1)*kmax) * sphi_a(",&
784 : !! ** i-ncoset(k),&
785 : !! ** ",",&
786 : !! ** j,&
787 : !! ** "+s_offset_a1)"
788 : !! ** END IF
789 : !! ** END DO
790 : !! ** END DO
791 : !! ** CLOSE(UNIT=31415)
792 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"b"
793 : !! ** OPEN(UNIT=31415,FILE=filename)
794 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
795 : !! ** DO j=1,SIZE(sphi_a,2)
796 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
797 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer2(i+imax*(",&
798 : !! ** j,&
799 : !! ** "-1)) = buffer2(i+imax*(",&
800 : !! ** j,&
801 : !! ** "-1)) + buffer1(",&
802 : !! ** i-ncoset(k),&
803 : !! ** "+(i-1)*kmax) * sphi_b(",&
804 : !! ** i-ncoset(k),&
805 : !! ** ",",&
806 : !! ** j,&
807 : !! ** "+s_offset_b1)"
808 : !! **
809 : !! ** END IF
810 : !! ** END DO
811 : !! ** END DO
812 : !! ** CLOSE(UNIT=31415)
813 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"c"
814 : !! ** OPEN(UNIT=31415,FILE=filename)
815 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
816 : !! ** DO j=1,SIZE(sphi_a,2)
817 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
818 : !! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
819 : !! ** j,&
820 : !! ** "-1)) = buffer1(i+imax*(",&
821 : !! ** j,&
822 : !! ** "-1)) + buffer2(",&
823 : !! ** i-ncoset(k),&
824 : !! ** "+(i-1)*kmax) * sphi_c(",&
825 : !! ** i-ncoset(k),&
826 : !! ** ",",&
827 : !! ** j,&
828 : !! ** "+s_offset_c1)"
829 : !! **
830 : !! ** END IF
831 : !! ** END DO
832 : !! ** END DO
833 : !! ** CLOSE(UNIT=31415)
834 : !! ** write(filename,'(A,I0,A)') "sphi",k+1,"d"
835 : !! ** OPEN(UNIT=31415,FILE=filename)
836 : !! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
837 : !! ** DO j=1,SIZE(sphi_a,2)
838 : !! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
839 : !! **
840 : !! **
841 : !! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
842 : !! ** j,")= &"
843 : !! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
844 : !! ** j,")+ &"
845 : !! ** write(31415,'(A,I0,A,I0,A,I0,A)') "buffer1(",&
846 : !! ** i-ncoset(k),&
847 : !! ** "+(i-1)*kmax) * sphi_d(",&
848 : !! ** i-ncoset(k),&
849 : !! ** ",",&
850 : !! ** j,&
851 : !! ** "+s_offset_d1)"
852 : !! **
853 : !! **
854 : !! ** END IF
855 : !! ** END DO
856 : !! ** END DO
857 : !! ** CLOSE(UNIT=31415)
858 : !! ** stop
859 : !! *************************************************************************************************************************
860 :
861 1352 : IF (actual_x_data%periodic_parameter%do_periodic) THEN
862 426 : hf_pbc_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
863 426 : CALL section_vals_val_get(hf_pbc_section, "NUMBER_OF_SHELLS", i_val=pbc_shells)
864 426 : actual_x_data%periodic_parameter%number_of_shells_from_input = pbc_shells
865 3408 : ALLOCATE (actual_x_data%neighbor_cells(1))
866 852 : CALL hfx_create_neighbor_cells(actual_x_data, pbc_shells, cell, i_thread, nkp_grid=nkp_grid)
867 : ELSE
868 7408 : ALLOCATE (actual_x_data%neighbor_cells(1))
869 : ! ** Initialize this guy to enable non periodic stress regtests
870 926 : actual_x_data%periodic_parameter%R_max_stress = 1.0_dp
871 : END IF
872 :
873 1352 : nkind = SIZE(qs_kind_set, 1)
874 1352 : max_set = actual_x_data%basis_info%max_set
875 :
876 : !! ** This guy is allocated on the master thread only
877 1352 : IF (i_thread == 1) THEN
878 5408 : ALLOCATE (actual_x_data%is_assoc_atomic_block(natom, natom))
879 4056 : ALLOCATE (actual_x_data%atomic_block_offset(natom, natom))
880 8112 : ALLOCATE (actual_x_data%set_offset(max_set, max_set, nkind, nkind))
881 4056 : ALLOCATE (actual_x_data%block_offset(para_env%num_pe + 1))
882 : END IF
883 :
884 2704 : ALLOCATE (actual_x_data%distribution_forces(1))
885 2704 : ALLOCATE (actual_x_data%distribution_energy(1))
886 :
887 1352 : actual_x_data%memory_parameter%size_p_screen = 0_int_8
888 1352 : IF (i_thread == 1) THEN
889 5408 : ALLOCATE (actual_x_data%atomic_pair_list(natom, natom))
890 4056 : ALLOCATE (actual_x_data%atomic_pair_list_forces(natom, natom))
891 : END IF
892 :
893 1352 : IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
894 : actual_x_data%screening_parameter%do_p_screening_forces) THEN
895 : !! ** This guy is allocated on the master thread only
896 1330 : IF (i_thread == 1) THEN
897 5320 : ALLOCATE (actual_x_data%pmax_atom(natom, natom))
898 8052 : ALLOCATE (actual_x_data%initial_p(nkind*(nkind + 1)/2))
899 1330 : i = 1
900 3764 : DO ikind = 1, nkind
901 2434 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
902 2434 : nseta = actual_x_data%basis_parameter(ikind)%nset
903 7826 : DO jkind = ikind, nkind
904 4062 : CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
905 4062 : nsetb = actual_x_data%basis_parameter(jkind)%nset
906 24372 : ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b))
907 : actual_x_data%memory_parameter%size_p_screen = &
908 4062 : actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
909 10558 : i = i + 1
910 : END DO
911 : END DO
912 :
913 3990 : ALLOCATE (actual_x_data%pmax_atom_forces(natom, natom))
914 6722 : ALLOCATE (actual_x_data%initial_p_forces(nkind*(nkind + 1)/2))
915 1330 : i = 1
916 3764 : DO ikind = 1, nkind
917 2434 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
918 2434 : nseta = actual_x_data%basis_parameter(ikind)%nset
919 7826 : DO jkind = ikind, nkind
920 4062 : CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
921 4062 : nsetb = actual_x_data%basis_parameter(jkind)%nset
922 24372 : ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b))
923 : actual_x_data%memory_parameter%size_p_screen = &
924 4062 : actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
925 10558 : i = i + 1
926 : END DO
927 : END DO
928 : END IF
929 3990 : ALLOCATE (actual_x_data%map_atom_to_kind_atom(natom))
930 1330 : CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
931 :
932 3990 : ALLOCATE (atom2kind(nkind))
933 3764 : atom2kind = 0
934 5530 : DO iatom = 1, natom
935 4200 : ikind = kind_of(iatom)
936 4200 : atom2kind(ikind) = atom2kind(ikind) + 1
937 5530 : actual_x_data%map_atom_to_kind_atom(iatom) = atom2kind(ikind)
938 : END DO
939 1330 : DEALLOCATE (kind_of, atom2kind)
940 : END IF
941 :
942 : ! ** Initialize libint type
943 1352 : CALL cp_libint_static_init()
944 1352 : CALL cp_libint_init_eri(actual_x_data%lib, actual_x_data%basis_info%max_am)
945 1352 : CALL cp_libint_init_eri1(actual_x_data%lib_deriv, actual_x_data%basis_info%max_am)
946 1352 : CALL cp_libint_set_contrdepth(actual_x_data%lib, 1)
947 1352 : CALL cp_libint_set_contrdepth(actual_x_data%lib_deriv, 1)
948 :
949 1352 : CALL alloc_containers(actual_x_data%store_ints, 1)
950 1352 : CALL alloc_containers(actual_x_data%store_forces, 1)
951 :
952 1352 : actual_x_data%store_ints%maxval_cache_disk%element_counter = 1
953 1352 : ALLOCATE (actual_x_data%store_ints%maxval_container_disk)
954 1385800 : ALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
955 1352 : actual_x_data%store_ints%maxval_container_disk%first%prev => NULL()
956 1352 : actual_x_data%store_ints%maxval_container_disk%first%next => NULL()
957 1352 : actual_x_data%store_ints%maxval_container_disk%current => actual_x_data%store_ints%maxval_container_disk%first
958 1385800 : actual_x_data%store_ints%maxval_container_disk%current%data = 0
959 1352 : actual_x_data%store_ints%maxval_container_disk%element_counter = 1
960 1352 : actual_x_data%store_ints%maxval_container_disk%file_counter = 1
961 1352 : actual_x_data%store_ints%maxval_container_disk%desc = 'Max_'
962 1352 : actual_x_data%store_ints%maxval_container_disk%unit = -1
963 : WRITE (actual_x_data%store_ints%maxval_container_disk%filename, '(A,I0,A,A,A)') &
964 1352 : TRIM(actual_x_data%memory_parameter%storage_location), &
965 2704 : storage_id, "_", actual_x_data%store_ints%maxval_container_disk%desc, "6"
966 1352 : CALL compress(actual_x_data%store_ints%maxval_container_disk%filename, .TRUE.)
967 87880 : ALLOCATE (actual_x_data%store_ints%integral_containers_disk(64))
968 87880 : DO i = 1, 64
969 86528 : actual_x_data%store_ints%integral_caches_disk(i)%element_counter = 1
970 88691200 : actual_x_data%store_ints%integral_caches_disk(i)%data = 0
971 88691200 : ALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
972 86528 : actual_x_data%store_ints%integral_containers_disk(i)%first%prev => NULL()
973 86528 : actual_x_data%store_ints%integral_containers_disk(i)%first%next => NULL()
974 : actual_x_data%store_ints%integral_containers_disk(i)%current => &
975 86528 : actual_x_data%store_ints%integral_containers_disk(i)%first
976 88691200 : actual_x_data%store_ints%integral_containers_disk(i)%current%data = 0
977 86528 : actual_x_data%store_ints%integral_containers_disk(i)%element_counter = 1
978 86528 : actual_x_data%store_ints%integral_containers_disk(i)%file_counter = 1
979 86528 : actual_x_data%store_ints%integral_containers_disk(i)%desc = 'Int_'
980 86528 : actual_x_data%store_ints%integral_containers_disk(i)%unit = -1
981 : WRITE (actual_x_data%store_ints%integral_containers_disk(i)%filename, '(A,I0,A,A,I0)') &
982 86528 : TRIM(actual_x_data%memory_parameter%storage_location), &
983 173056 : storage_id, "_", actual_x_data%store_ints%integral_containers_disk(i)%desc, i
984 87880 : CALL compress(actual_x_data%store_ints%integral_containers_disk(i)%filename, .TRUE.)
985 : END DO
986 :
987 1352 : actual_x_data%b_first_load_balance_energy = .TRUE.
988 1352 : actual_x_data%b_first_load_balance_forces = .TRUE.
989 :
990 1352 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "RI", i_rep_section=irep)
991 12158 : IF (actual_x_data%do_hfx_ri) THEN
992 108 : CPASSERT(PRESENT(nelectron_total))
993 756 : ALLOCATE (actual_x_data%ri_data)
994 : CALL hfx_ri_init_read_input_from_hfx(actual_x_data%ri_data, actual_x_data, hfx_section, &
995 : hf_sub_section, qs_kind_set, &
996 : particle_set, atomic_kind_set, dft_control, para_env, irep, &
997 108 : nelectron_total, orb_basis_type, ri_basis_type)
998 : END IF
999 : END DO
1000 : END DO
1001 :
1002 2694 : DO irep = 1, n_rep_hf
1003 1352 : actual_x_data => x_data(irep, 1)
1004 2694 : CALL hfx_print_info(actual_x_data, hfx_section, irep)
1005 : END DO
1006 :
1007 1342 : CALL timestop(handle)
1008 :
1009 5368 : END SUBROUTINE hfx_create
1010 :
1011 : ! **************************************************************************************************
1012 : !> \brief Read RI input and initialize RI data for use within Hartree-Fock
1013 : !> \param ri_data ...
1014 : !> \param x_data ...
1015 : !> \param hfx_section ...
1016 : !> \param ri_section ...
1017 : !> \param qs_kind_set ...
1018 : !> \param particle_set ...
1019 : !> \param atomic_kind_set ...
1020 : !> \param dft_control ...
1021 : !> \param para_env ...
1022 : !> \param irep ...
1023 : !> \param nelectron_total ...
1024 : !> \param orb_basis_type ...
1025 : !> \param ri_basis_type ...
1026 : ! **************************************************************************************************
1027 108 : SUBROUTINE hfx_ri_init_read_input_from_hfx(ri_data, x_data, hfx_section, ri_section, qs_kind_set, &
1028 : particle_set, atomic_kind_set, dft_control, para_env, irep, &
1029 : nelectron_total, orb_basis_type, ri_basis_type)
1030 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1031 : TYPE(hfx_type), INTENT(INOUT) :: x_data
1032 : TYPE(section_vals_type), POINTER :: hfx_section, ri_section
1033 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1034 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1035 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1036 : TYPE(dft_control_type), POINTER :: dft_control
1037 : TYPE(mp_para_env_type) :: para_env
1038 : INTEGER, INTENT(IN) :: irep, nelectron_total
1039 : CHARACTER(LEN=*) :: orb_basis_type, ri_basis_type
1040 :
1041 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init_read_input_from_hfx'
1042 :
1043 : CHARACTER(LEN=512) :: error_msg
1044 : CHARACTER(LEN=default_path_length) :: char_val, t_c_filename
1045 : INTEGER :: handle, unit_nr, unit_nr_dbcsr
1046 : TYPE(cp_logger_type), POINTER :: logger
1047 : TYPE(section_vals_type), POINTER :: hf_sub_section
1048 :
1049 108 : CALL timeset(routineN, handle)
1050 :
1051 108 : NULLIFY (hf_sub_section)
1052 :
1053 : ASSOCIATE (hfx_pot => ri_data%hfx_pot)
1054 108 : hfx_pot%potential_type = x_data%potential_parameter%potential_type
1055 108 : hfx_pot%omega = x_data%potential_parameter%omega
1056 108 : hfx_pot%cutoff_radius = x_data%potential_parameter%cutoff_radius
1057 108 : hfx_pot%scale_coulomb = x_data%potential_parameter%scale_coulomb
1058 108 : hfx_pot%scale_longrange = x_data%potential_parameter%scale_longrange
1059 : END ASSOCIATE
1060 108 : ri_data%ri_section => ri_section
1061 108 : ri_data%hfx_section => hfx_section
1062 108 : ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1063 108 : ri_data%eps_schwarz_forces = x_data%screening_parameter%eps_schwarz_forces
1064 :
1065 108 : logger => cp_get_default_logger()
1066 : unit_nr_dbcsr = cp_print_key_unit_nr(logger, ri_data%ri_section, "PRINT%RI_INFO", &
1067 108 : extension=".dbcsrLog")
1068 :
1069 : unit_nr = cp_print_key_unit_nr(logger, ri_data%hfx_section, "HF_INFO", &
1070 108 : extension=".scfLog")
1071 :
1072 108 : hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
1073 108 : CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
1074 108 : CALL compress(char_val, .TRUE.)
1075 :
1076 108 : IF (.NOT. file_exists(char_val)) THEN
1077 : WRITE (error_msg, '(A,A,A)') "File not found. Please check T_C_G_DATA "// &
1078 0 : "in the INTERACTION_POTENTIAL section"
1079 0 : CPABORT(error_msg)
1080 : ELSE
1081 108 : t_c_filename = char_val
1082 : END IF
1083 :
1084 : CALL hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, particle_set, atomic_kind_set, &
1085 : orb_basis_type, ri_basis_type, para_env, unit_nr, unit_nr_dbcsr, &
1086 108 : nelectron_total, t_c_filename=t_c_filename)
1087 :
1088 108 : IF (dft_control%smear .AND. ri_data%flavor == ri_mo) THEN
1089 0 : CPABORT("RI_FLAVOR MO is not consistent with smearing. Please use RI_FLAVOR RHO.")
1090 : END IF
1091 :
1092 108 : CALL timestop(handle)
1093 :
1094 108 : END SUBROUTINE hfx_ri_init_read_input_from_hfx
1095 :
1096 : ! **************************************************************************************************
1097 : !> \brief General routine for reading input of RI section and initializing RI data
1098 : !> \param ri_data ...
1099 : !> \param ri_section ...
1100 : !> \param qs_kind_set ...
1101 : !> \param particle_set ...
1102 : !> \param atomic_kind_set ...
1103 : !> \param orb_basis_type ...
1104 : !> \param ri_basis_type ...
1105 : !> \param para_env ...
1106 : !> \param unit_nr unit number of general output
1107 : !> \param unit_nr_dbcsr unit number for logging DBCSR tensor operations
1108 : !> \param nelectron_total ...
1109 : !> \param t_c_filename ...
1110 : ! **************************************************************************************************
1111 108 : SUBROUTINE hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, &
1112 : particle_set, atomic_kind_set, orb_basis_type, ri_basis_type, para_env, &
1113 : unit_nr, unit_nr_dbcsr, nelectron_total, t_c_filename)
1114 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1115 : TYPE(section_vals_type), POINTER :: ri_section
1116 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1117 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1118 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1119 : CHARACTER(LEN=*), INTENT(IN) :: orb_basis_type, ri_basis_type
1120 : TYPE(mp_para_env_type) :: para_env
1121 : INTEGER, INTENT(IN) :: unit_nr, unit_nr_dbcsr, nelectron_total
1122 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: t_c_filename
1123 :
1124 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init_read_input'
1125 :
1126 : INTEGER :: handle
1127 : LOGICAL :: explicit
1128 : REAL(dp) :: eps_storage_scaling
1129 :
1130 108 : CALL timeset(routineN, handle)
1131 :
1132 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER", r_val=ri_data%filter_eps)
1133 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER_2C", r_val=ri_data%filter_eps_2c)
1134 108 : CALL section_vals_val_get(ri_section, "EPS_STORAGE_SCALING", r_val=eps_storage_scaling)
1135 108 : ri_data%filter_eps_storage = ri_data%filter_eps*eps_storage_scaling
1136 108 : CALL section_vals_val_get(ri_section, "EPS_FILTER_MO", r_val=ri_data%filter_eps_mo)
1137 :
1138 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1139 108 : CALL section_vals_val_get(ri_section, "RI_METRIC", i_val=ri_metric%potential_type, explicit=explicit)
1140 108 : IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN
1141 44 : ri_metric%potential_type = hfx_pot%potential_type
1142 : END IF
1143 :
1144 108 : CALL section_vals_val_get(ri_section, "OMEGA", r_val=ri_metric%omega, explicit=explicit)
1145 108 : IF (.NOT. explicit) THEN
1146 108 : ri_metric%omega = hfx_pot%omega
1147 : END IF
1148 :
1149 108 : CALL section_vals_val_get(ri_section, "CUTOFF_RADIUS", r_val=ri_metric%cutoff_radius, explicit=explicit)
1150 108 : IF (.NOT. explicit) THEN
1151 100 : ri_metric%cutoff_radius = hfx_pot%cutoff_radius
1152 : END IF
1153 :
1154 108 : CALL section_vals_val_get(ri_section, "SCALE_COULOMB", r_val=ri_metric%scale_coulomb, explicit=explicit)
1155 108 : IF (.NOT. explicit) THEN
1156 108 : ri_metric%scale_coulomb = hfx_pot%scale_coulomb
1157 : END IF
1158 :
1159 108 : CALL section_vals_val_get(ri_section, "SCALE_LONGRANGE", r_val=ri_metric%scale_longrange, explicit=explicit)
1160 108 : IF (.NOT. explicit) THEN
1161 108 : ri_metric%scale_longrange = hfx_pot%scale_longrange
1162 : END IF
1163 :
1164 108 : IF (ri_metric%potential_type == do_potential_short) &
1165 2 : CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1166 108 : IF (ri_metric%potential_type == do_potential_id) ri_metric%cutoff_radius = 0.0_dp
1167 : END ASSOCIATE
1168 :
1169 108 : CALL section_vals_val_get(ri_section, "2C_MATRIX_FUNCTIONS", i_val=ri_data%t2c_method)
1170 108 : CALL section_vals_val_get(ri_section, "EPS_EIGVAL", r_val=ri_data%eps_eigval)
1171 108 : CALL section_vals_val_get(ri_section, "CHECK_2C_MATRIX", l_val=ri_data%check_2c_inv)
1172 108 : CALL section_vals_val_get(ri_section, "CALC_COND_NUM", l_val=ri_data%calc_condnum)
1173 108 : CALL section_vals_val_get(ri_section, "SQRT_ORDER", i_val=ri_data%t2c_sqrt_order)
1174 108 : CALL section_vals_val_get(ri_section, "EPS_LANCZOS", r_val=ri_data%eps_lanczos)
1175 108 : CALL section_vals_val_get(ri_section, "MAX_ITER_LANCZOS", i_val=ri_data%max_iter_lanczos)
1176 108 : CALL section_vals_val_get(ri_section, "RI_FLAVOR", i_val=ri_data%flavor)
1177 108 : CALL section_vals_val_get(ri_section, "EPS_PGF_ORB", r_val=ri_data%eps_pgf_orb)
1178 108 : CALL section_vals_val_get(ri_section, "MIN_BLOCK_SIZE", i_val=ri_data%min_bsize)
1179 108 : CALL section_vals_val_get(ri_section, "MAX_BLOCK_SIZE_MO", i_val=ri_data%max_bsize_MO)
1180 108 : CALL section_vals_val_get(ri_section, "MEMORY_CUT", i_val=ri_data%n_mem_input)
1181 108 : CALL section_vals_val_get(ri_section, "FLAVOR_SWITCH_MEMORY_CUT", i_val=ri_data%n_mem_flavor_switch)
1182 :
1183 108 : ri_data%orb_basis_type = orb_basis_type
1184 108 : ri_data%ri_basis_type = ri_basis_type
1185 108 : ri_data%nelectron_total = nelectron_total
1186 108 : ri_data%input_flavor = ri_data%flavor
1187 :
1188 108 : IF (PRESENT(t_c_filename)) THEN
1189 108 : ri_data%ri_metric%filename = t_c_filename
1190 108 : ri_data%hfx_pot%filename = t_c_filename
1191 : END IF
1192 :
1193 108 : ri_data%unit_nr_dbcsr = unit_nr_dbcsr
1194 108 : ri_data%unit_nr = unit_nr
1195 108 : ri_data%dbcsr_nflop = 0
1196 108 : ri_data%dbcsr_time = 0.0_dp
1197 :
1198 108 : CALL hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1199 :
1200 108 : CALL timestop(handle)
1201 :
1202 756 : END SUBROUTINE hfx_ri_init_read_input
1203 :
1204 : ! **************************************************************************************************
1205 : !> \brief ...
1206 : !> \param ri_data ...
1207 : !> \param qs_kind_set ...
1208 : !> \param particle_set ...
1209 : !> \param atomic_kind_set ...
1210 : !> \param para_env ...
1211 : ! **************************************************************************************************
1212 130 : SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1213 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1214 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1215 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1216 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1217 : TYPE(mp_para_env_type) :: para_env
1218 :
1219 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_init'
1220 :
1221 : INTEGER :: handle, i_mem, j_mem, MO_dim, natom, &
1222 : nkind, nproc
1223 130 : INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_AO_store, bsizes_RI_store, dist1, &
1224 130 : dist2, dist3, dist_AO_1, dist_AO_2, &
1225 : dist_RI
1226 : INTEGER, DIMENSION(2) :: pdims_2d
1227 : INTEGER, DIMENSION(3) :: pdims
1228 : LOGICAL :: same_op
1229 : TYPE(distribution_3d_type) :: dist_3d
1230 : TYPE(gto_basis_set_p_type), ALLOCATABLE, &
1231 130 : DIMENSION(:) :: basis_set_AO, basis_set_RI
1232 130 : TYPE(mp_cart_type) :: mp_comm_3d
1233 :
1234 130 : CALL cite_reference(Bussy2023)
1235 :
1236 130 : CALL timeset(routineN, handle)
1237 :
1238 : ! initialize libint
1239 130 : CALL cp_libint_static_init()
1240 :
1241 130 : natom = SIZE(particle_set)
1242 130 : nkind = SIZE(qs_kind_set, 1)
1243 130 : nproc = para_env%num_pe
1244 :
1245 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1246 130 : IF (ri_metric%potential_type == do_potential_short) THEN
1247 2 : CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1248 : END IF
1249 :
1250 130 : IF (hfx_pot%potential_type == do_potential_short) THEN
1251 : ! need a more accurate threshold for determining 2-center integral operator range
1252 : ! because stability of matrix inversion/sqrt is sensitive to this
1253 4 : CALL erfc_cutoff(ri_data%filter_eps_2c, hfx_pot%omega, hfx_pot%cutoff_radius)
1254 : END IF
1255 : ! determine whether RI metric is same operator as used in HFX
1256 130 : same_op = compare_potential_types(ri_metric, hfx_pot)
1257 : END ASSOCIATE
1258 :
1259 130 : ri_data%same_op = same_op
1260 :
1261 130 : pdims = 0
1262 130 : CALL mp_comm_3d%create(para_env, 3, pdims)
1263 :
1264 390 : ALLOCATE (ri_data%bsizes_RI(natom))
1265 260 : ALLOCATE (ri_data%bsizes_AO(natom))
1266 972 : ALLOCATE (basis_set_RI(nkind), basis_set_AO(nkind))
1267 130 : CALL basis_set_list_setup(basis_set_RI, ri_data%ri_basis_type, qs_kind_set)
1268 130 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_RI, basis=basis_set_RI)
1269 130 : CALL basis_set_list_setup(basis_set_AO, ri_data%orb_basis_type, qs_kind_set)
1270 130 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_AO, basis=basis_set_AO)
1271 :
1272 260 : ALLOCATE (dist_RI(natom))
1273 260 : ALLOCATE (dist_AO_1(natom))
1274 260 : ALLOCATE (dist_AO_2(natom))
1275 130 : CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_RI)
1276 130 : CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_AO_1)
1277 130 : CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_AO_2)
1278 : CALL distribution_3d_create(dist_3d, dist_RI, dist_ao_1, dist_ao_2, nkind, particle_set, &
1279 130 : mp_comm_3d, own_comm=.TRUE.)
1280 :
1281 390 : ALLOCATE (ri_data%pgrid)
1282 130 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid)
1283 :
1284 390 : ALLOCATE (ri_data%pgrid_2d)
1285 130 : pdims_2d = 0
1286 130 : CALL dbt_pgrid_create(para_env, pdims_2d, ri_data%pgrid_2d)
1287 :
1288 130 : ri_data%dist_3d = dist_3d
1289 :
1290 : CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
1291 130 : dist_RI, dist_AO_1, dist_AO_2)
1292 :
1293 130 : DEALLOCATE (dist_AO_1, dist_AO_2, dist_RI)
1294 :
1295 130 : ri_data%num_pe = para_env%num_pe
1296 :
1297 : ! initialize tensors expressed in basis representation
1298 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_AO, ri_data%min_bsize, ri_data%bsizes_AO_split)
1299 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_RI, ri_data%min_bsize, ri_data%bsizes_RI_split)
1300 :
1301 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_AO, 1, bsizes_AO_store)
1302 130 : CALL pgf_block_sizes(atomic_kind_set, basis_set_RI, 1, bsizes_RI_store)
1303 :
1304 642 : CALL split_block_sizes([SUM(ri_data%bsizes_AO)], ri_data%bsizes_AO_fit, default_block_size)
1305 642 : CALL split_block_sizes([SUM(ri_data%bsizes_RI)], ri_data%bsizes_RI_fit, default_block_size)
1306 :
1307 130 : IF (ri_data%flavor == ri_pmat) THEN
1308 :
1309 : !2 batching loops in RHO flavor SCF calculations => need to take the square root of MEMORY_CUT
1310 112 : ri_data%n_mem = ri_data%n_mem_input
1311 112 : ri_data%n_mem_RI = ri_data%n_mem_input
1312 :
1313 : CALL create_tensor_batches(ri_data%bsizes_AO_split, ri_data%n_mem, ri_data%starts_array_mem, &
1314 : ri_data%ends_array_mem, ri_data%starts_array_mem_block, &
1315 112 : ri_data%ends_array_mem_block)
1316 :
1317 : CALL create_tensor_batches(ri_data%bsizes_RI_split, ri_data%n_mem_RI, &
1318 : ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem, &
1319 112 : ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block)
1320 :
1321 336 : ALLOCATE (ri_data%pgrid_1)
1322 336 : ALLOCATE (ri_data%pgrid_2)
1323 112 : pdims = 0
1324 :
1325 : CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
1326 448 : SIZE(ri_data%bsizes_AO_split)])
1327 :
1328 112 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1329 :
1330 784 : pdims = pdims([2, 1, 3])
1331 112 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1332 :
1333 1008 : ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1334 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1335 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1336 112 : ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1337 112 : DEALLOCATE (dist1, dist2, dist3)
1338 :
1339 1456 : ALLOCATE (ri_data%blk_indices(ri_data%n_mem, ri_data%n_mem_RI))
1340 238000 : ALLOCATE (ri_data%store_3c(ri_data%n_mem, ri_data%n_mem_RI))
1341 392 : DO i_mem = 1, ri_data%n_mem
1342 1120 : DO j_mem = 1, ri_data%n_mem_RI
1343 1008 : CALL alloc_containers(ri_data%store_3c(i_mem, j_mem), 1)
1344 : END DO
1345 : END DO
1346 :
1347 1008 : ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1348 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1349 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1350 112 : ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1351 112 : DEALLOCATE (dist1, dist2, dist3)
1352 :
1353 1008 : ALLOCATE (ri_data%t_3c_int_ctr_3(1, 1))
1354 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_3(1, 1), dist1, dist2, dist3, &
1355 : ri_data%pgrid_2, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1356 112 : ri_data%bsizes_AO_split, [1], [2, 3], name="(RI | AO AO)")
1357 112 : DEALLOCATE (dist1, dist2, dist3)
1358 :
1359 1008 : ALLOCATE (ri_data%t_2c_int(1, 1))
1360 : CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1361 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1362 112 : name="(RI | RI)")
1363 112 : DEALLOCATE (dist1, dist2)
1364 :
1365 : !We store previous Pmat and KS mat, so that we can work with Delta P and gain sprasity as we go
1366 1120 : ALLOCATE (ri_data%rho_ao_t(2, 1))
1367 : CALL create_2c_tensor(ri_data%rho_ao_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1368 : ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1369 112 : name="(AO | AO)")
1370 112 : DEALLOCATE (dist1, dist2)
1371 112 : CALL dbt_create(ri_data%rho_ao_t(1, 1), ri_data%rho_ao_t(2, 1))
1372 :
1373 1120 : ALLOCATE (ri_data%ks_t(2, 1))
1374 : CALL create_2c_tensor(ri_data%ks_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1375 : ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1376 112 : name="(AO | AO)")
1377 112 : DEALLOCATE (dist1, dist2)
1378 672 : CALL dbt_create(ri_data%ks_t(1, 1), ri_data%ks_t(2, 1))
1379 :
1380 18 : ELSEIF (ri_data%flavor == ri_mo) THEN
1381 180 : ALLOCATE (ri_data%t_2c_int(2, 1))
1382 :
1383 : CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1384 : ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
1385 18 : name="(RI | RI)")
1386 18 : CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
1387 :
1388 18 : DEALLOCATE (dist1, dist2)
1389 :
1390 162 : ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1391 :
1392 54 : ALLOCATE (ri_data%pgrid_1)
1393 54 : ALLOCATE (ri_data%pgrid_2)
1394 : pdims = 0
1395 :
1396 18 : ri_data%n_mem = ri_data%n_mem_input**2
1397 18 : IF (ri_data%n_mem > ri_data%nelectron_total/2) ri_data%n_mem = MAX(ri_data%nelectron_total/2, 1)
1398 : ! Size of dimension corresponding to MOs is nelectron/2 and divided by the memory factor
1399 : ! we are using ceiling of that division to make sure that no MO dimension (after memory cut)
1400 : ! is larger than this (it is however not a problem for load balancing if actual MO dimension
1401 : ! is slightly smaller)
1402 18 : MO_dim = MAX((ri_data%nelectron_total/2 - 1)/ri_data%n_mem + 1, 1)
1403 18 : MO_dim = (MO_dim - 1)/ri_data%max_bsize_MO + 1
1404 :
1405 18 : pdims = 0
1406 72 : CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), MO_dim])
1407 :
1408 18 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1409 :
1410 126 : pdims = pdims([3, 2, 1])
1411 18 : CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1412 :
1413 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1414 : ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1415 18 : [1, 2], [3], name="(AO RI | AO)")
1416 18 : DEALLOCATE (dist1, dist2, dist3)
1417 :
1418 162 : ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1419 : CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1420 : ri_data%pgrid_2, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1421 18 : [1], [2, 3], name="(AO | RI AO)")
1422 36 : DEALLOCATE (dist1, dist2, dist3)
1423 :
1424 : END IF
1425 :
1426 : !For forces
1427 1170 : ALLOCATE (ri_data%t_2c_inv(1, 1))
1428 : CALL create_2c_tensor(ri_data%t_2c_inv(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1429 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1430 130 : name="(RI | RI)")
1431 130 : DEALLOCATE (dist1, dist2)
1432 :
1433 1170 : ALLOCATE (ri_data%t_2c_pot(1, 1))
1434 : CALL create_2c_tensor(ri_data%t_2c_pot(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1435 : ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1436 130 : name="(RI | RI)")
1437 130 : DEALLOCATE (dist1, dist2)
1438 :
1439 130 : CALL timestop(handle)
1440 :
1441 780 : END SUBROUTINE hfx_ri_init
1442 :
1443 : ! **************************************************************************************************
1444 : !> \brief ...
1445 : !> \param ri_data ...
1446 : ! **************************************************************************************************
1447 108 : SUBROUTINE hfx_ri_write_stats(ri_data)
1448 : TYPE(hfx_ri_type), INTENT(IN) :: ri_data
1449 :
1450 : REAL(dp) :: my_flop_rate
1451 :
1452 : ASSOCIATE (unit_nr => ri_data%unit_nr, dbcsr_nflop => ri_data%dbcsr_nflop, &
1453 : dbcsr_time => ri_data%dbcsr_time, num_pe => ri_data%num_pe)
1454 108 : my_flop_rate = REAL(dbcsr_nflop, dp)/(1.0E09_dp*ri_data%dbcsr_time)
1455 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(/T2,A,T73,ES8.2)") &
1456 48 : "RI-HFX PERFORMANCE| DBT total number of flops:", REAL(dbcsr_nflop*num_pe, dp)
1457 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T2,A,T66,F15.2)") &
1458 48 : "RI-HFX PERFORMANCE| DBT total execution time:", dbcsr_time
1459 108 : IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T2,A,T66,F15.2)") &
1460 156 : "RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
1461 : END ASSOCIATE
1462 108 : END SUBROUTINE hfx_ri_write_stats
1463 :
1464 : ! **************************************************************************************************
1465 : !> \brief ...
1466 : !> \param ri_data ...
1467 : !> \param write_stats ...
1468 : ! **************************************************************************************************
1469 130 : SUBROUTINE hfx_ri_release(ri_data, write_stats)
1470 : TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1471 : LOGICAL, OPTIONAL :: write_stats
1472 :
1473 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ri_release'
1474 :
1475 : INTEGER :: handle, i, i_mem, ispin, j, j_mem, unused
1476 : LOGICAL :: my_write_stats
1477 :
1478 130 : CALL timeset(routineN, handle)
1479 :
1480 : ! cleanup libint
1481 130 : CALL cp_libint_static_cleanup()
1482 :
1483 130 : my_write_stats = .TRUE.
1484 130 : IF (PRESENT(write_stats)) my_write_stats = write_stats
1485 130 : IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)
1486 :
1487 130 : IF (ASSOCIATED(ri_data%pgrid)) THEN
1488 130 : CALL dbt_pgrid_destroy(ri_data%pgrid)
1489 130 : DEALLOCATE (ri_data%pgrid)
1490 : END IF
1491 130 : IF (ASSOCIATED(ri_data%pgrid_1)) THEN
1492 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_1)
1493 130 : DEALLOCATE (ri_data%pgrid_1)
1494 : END IF
1495 130 : IF (ASSOCIATED(ri_data%pgrid_2)) THEN
1496 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_2)
1497 130 : DEALLOCATE (ri_data%pgrid_2)
1498 : END IF
1499 130 : IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
1500 130 : CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
1501 130 : DEALLOCATE (ri_data%pgrid_2d)
1502 : END IF
1503 :
1504 130 : CALL distribution_3d_destroy(ri_data%dist_3d)
1505 130 : CALL dbt_distribution_destroy(ri_data%dist)
1506 :
1507 130 : DEALLOCATE (ri_data%bsizes_RI)
1508 130 : DEALLOCATE (ri_data%bsizes_AO)
1509 130 : DEALLOCATE (ri_data%bsizes_AO_split)
1510 130 : DEALLOCATE (ri_data%bsizes_RI_split)
1511 130 : DEALLOCATE (ri_data%bsizes_AO_fit)
1512 130 : DEALLOCATE (ri_data%bsizes_RI_fit)
1513 :
1514 130 : IF (ri_data%flavor == ri_pmat) THEN
1515 392 : DO i_mem = 1, ri_data%n_mem
1516 1120 : DO j_mem = 1, ri_data%n_mem_RI
1517 1008 : CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
1518 : END DO
1519 : END DO
1520 :
1521 1478 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_1, 2)
1522 2844 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_1, 1)
1523 2732 : CALL dbt_destroy(ri_data%t_3c_int_ctr_1(i, j))
1524 : END DO
1525 : END DO
1526 1478 : DEALLOCATE (ri_data%t_3c_int_ctr_1)
1527 :
1528 224 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_2, 2)
1529 336 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_2, 1)
1530 224 : CALL dbt_destroy(ri_data%t_3c_int_ctr_2(i, j))
1531 : END DO
1532 : END DO
1533 224 : DEALLOCATE (ri_data%t_3c_int_ctr_2)
1534 :
1535 224 : DO j = 1, SIZE(ri_data%t_3c_int_ctr_3, 2)
1536 336 : DO i = 1, SIZE(ri_data%t_3c_int_ctr_3, 1)
1537 224 : CALL dbt_destroy(ri_data%t_3c_int_ctr_3(i, j))
1538 : END DO
1539 : END DO
1540 224 : DEALLOCATE (ri_data%t_3c_int_ctr_3)
1541 :
1542 278 : DO j = 1, SIZE(ri_data%t_2c_int, 2)
1543 444 : DO i = 1, SIZE(ri_data%t_2c_int, 1)
1544 332 : CALL dbt_destroy(ri_data%t_2c_int(i, j))
1545 : END DO
1546 : END DO
1547 278 : DEALLOCATE (ri_data%t_2c_int)
1548 :
1549 1478 : DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1550 3106 : DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1551 2994 : CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1552 : END DO
1553 : END DO
1554 1740 : DEALLOCATE (ri_data%rho_ao_t)
1555 :
1556 1478 : DO j = 1, SIZE(ri_data%ks_t, 2)
1557 3106 : DO i = 1, SIZE(ri_data%ks_t, 1)
1558 2994 : CALL dbt_destroy(ri_data%ks_t(i, j))
1559 : END DO
1560 : END DO
1561 1740 : DEALLOCATE (ri_data%ks_t)
1562 :
1563 0 : DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
1564 112 : ri_data%starts_array_mem, ri_data%ends_array_mem)
1565 0 : DEALLOCATE (ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block, &
1566 112 : ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem)
1567 :
1568 840 : DEALLOCATE (ri_data%blk_indices)
1569 112 : DEALLOCATE (ri_data%store_3c)
1570 18 : ELSEIF (ri_data%flavor == ri_mo) THEN
1571 18 : CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
1572 18 : CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
1573 36 : DEALLOCATE (ri_data%t_3c_int_ctr_1)
1574 36 : DEALLOCATE (ri_data%t_3c_int_ctr_2)
1575 :
1576 40 : DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
1577 22 : CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
1578 22 : CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
1579 22 : CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
1580 40 : CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
1581 : END DO
1582 54 : DO ispin = 1, 2
1583 54 : CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
1584 : END DO
1585 54 : DEALLOCATE (ri_data%t_2c_int)
1586 40 : DEALLOCATE (ri_data%t_3c_int_mo)
1587 40 : DEALLOCATE (ri_data%t_3c_ctr_RI)
1588 40 : DEALLOCATE (ri_data%t_3c_ctr_KS)
1589 40 : DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
1590 : END IF
1591 :
1592 314 : DO j = 1, SIZE(ri_data%t_2c_inv, 2)
1593 498 : DO i = 1, SIZE(ri_data%t_2c_inv, 1)
1594 368 : CALL dbt_destroy(ri_data%t_2c_inv(i, j))
1595 : END DO
1596 : END DO
1597 314 : DEALLOCATE (ri_data%t_2c_inv)
1598 :
1599 314 : DO j = 1, SIZE(ri_data%t_2c_pot, 2)
1600 498 : DO i = 1, SIZE(ri_data%t_2c_pot, 1)
1601 368 : CALL dbt_destroy(ri_data%t_2c_pot(i, j))
1602 : END DO
1603 : END DO
1604 314 : DEALLOCATE (ri_data%t_2c_pot)
1605 :
1606 130 : IF (ALLOCATED(ri_data%kp_mat_2c_pot)) THEN
1607 1362 : DO j = 1, SIZE(ri_data%kp_mat_2c_pot, 2)
1608 2670 : DO i = 1, SIZE(ri_data%kp_mat_2c_pot, 1)
1609 2616 : CALL dbcsr_release(ri_data%kp_mat_2c_pot(i, j))
1610 : END DO
1611 : END DO
1612 54 : DEALLOCATE (ri_data%kp_mat_2c_pot)
1613 : END IF
1614 :
1615 130 : IF (ALLOCATED(ri_data%kp_t_3c_int)) THEN
1616 1362 : DO i = 1, SIZE(ri_data%kp_t_3c_int)
1617 1362 : CALL dbt_destroy(ri_data%kp_t_3c_int(i))
1618 : END DO
1619 1362 : DEALLOCATE (ri_data%kp_t_3c_int)
1620 : END IF
1621 :
1622 130 : IF (ALLOCATED(ri_data%rho_ao_t)) THEN
1623 0 : DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1624 0 : DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1625 0 : CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1626 : END DO
1627 : END DO
1628 0 : DEALLOCATE (ri_data%rho_ao_t)
1629 : END IF
1630 :
1631 130 : IF (ALLOCATED(ri_data%ks_t)) THEN
1632 0 : DO j = 1, SIZE(ri_data%ks_t, 2)
1633 0 : DO i = 1, SIZE(ri_data%ks_t, 1)
1634 0 : CALL dbt_destroy(ri_data%ks_t(i, j))
1635 : END DO
1636 : END DO
1637 0 : DEALLOCATE (ri_data%ks_t)
1638 : END IF
1639 :
1640 130 : IF (ALLOCATED(ri_data%iatom_to_subgroup)) THEN
1641 162 : DO i = 1, SIZE(ri_data%iatom_to_subgroup)
1642 162 : DEALLOCATE (ri_data%iatom_to_subgroup(i)%array)
1643 : END DO
1644 54 : DEALLOCATE (ri_data%iatom_to_subgroup)
1645 : END IF
1646 :
1647 130 : CALL timestop(handle)
1648 130 : END SUBROUTINE hfx_ri_release
1649 :
1650 : ! **************************************************************************************************
1651 : !> \brief - This routine allocates and initializes the basis_info and basis_parameter types
1652 : !> \param basis_parameter ...
1653 : !> \param basis_info ...
1654 : !> \param qs_kind_set ...
1655 : !> \param basis_type ...
1656 : !> \par History
1657 : !> 07.2011 refactored
1658 : ! **************************************************************************************************
1659 2044 : SUBROUTINE hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, &
1660 : basis_type)
1661 : TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1662 : TYPE(hfx_basis_info_type) :: basis_info
1663 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1664 : CHARACTER(LEN=*) :: basis_type
1665 :
1666 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_create_basis_types'
1667 :
1668 : INTEGER :: co_counter, handle, i, ikind, ipgf, iset, j, k, la, max_am_kind, max_coeff, &
1669 : max_nsgfl, max_pgf, max_pgf_kind, max_set, nkind, nl_count, nset, nseta, offset_a, &
1670 : offset_a1, s_offset_nl_a, sgfa, so_counter
1671 2044 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
1672 2044 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
1673 2044 : REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
1674 : TYPE(gto_basis_set_type), POINTER :: orb_basis_a
1675 :
1676 2044 : CALL timeset(routineN, handle)
1677 :
1678 : ! BASIS parameter
1679 2044 : nkind = SIZE(qs_kind_set, 1)
1680 : !
1681 9868 : ALLOCATE (basis_parameter(nkind))
1682 2044 : max_set = 0
1683 5780 : DO ikind = 1, nkind
1684 3736 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_a, basis_type=basis_type)
1685 : CALL get_qs_kind_set(qs_kind_set, &
1686 : maxsgf=basis_info%max_sgf, &
1687 : maxnset=basis_info%max_set, &
1688 : maxlgto=basis_info%max_am, &
1689 3736 : basis_type=basis_type)
1690 3736 : IF (basis_info%max_set < max_set) CPABORT("UNEXPECTED MAX_SET")
1691 3736 : max_set = MAX(max_set, basis_info%max_set)
1692 : CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
1693 : lmax=basis_parameter(ikind)%lmax, &
1694 : lmin=basis_parameter(ikind)%lmin, &
1695 : npgf=basis_parameter(ikind)%npgf, &
1696 : nset=basis_parameter(ikind)%nset, &
1697 : zet=basis_parameter(ikind)%zet, &
1698 : nsgf_set=basis_parameter(ikind)%nsgf, &
1699 : first_sgf=basis_parameter(ikind)%first_sgf, &
1700 : sphi=basis_parameter(ikind)%sphi, &
1701 : nsgf=basis_parameter(ikind)%nsgf_total, &
1702 : l=basis_parameter(ikind)%nl, &
1703 : nshell=basis_parameter(ikind)%nshell, &
1704 : set_radius=basis_parameter(ikind)%set_radius, &
1705 : pgf_radius=basis_parameter(ikind)%pgf_radius, &
1706 5780 : kind_radius=basis_parameter(ikind)%kind_radius)
1707 : END DO
1708 5780 : DO ikind = 1, nkind
1709 14944 : ALLOCATE (basis_parameter(ikind)%nsgfl(0:basis_info%max_am, max_set))
1710 46864 : basis_parameter(ikind)%nsgfl = 0
1711 3736 : nset = basis_parameter(ikind)%nset
1712 3736 : nshell => basis_parameter(ikind)%nshell
1713 16508 : DO iset = 1, nset
1714 43168 : DO i = 0, basis_info%max_am
1715 28704 : nl_count = 0
1716 66880 : DO j = 1, nshell(iset)
1717 66880 : IF (basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
1718 : END DO
1719 39432 : basis_parameter(ikind)%nsgfl(i, iset) = nl_count
1720 : END DO
1721 : END DO
1722 : END DO
1723 :
1724 : max_nsgfl = 0
1725 : max_pgf = 0
1726 5780 : DO ikind = 1, nkind
1727 3736 : max_coeff = 0
1728 3736 : max_am_kind = 0
1729 3736 : max_pgf_kind = 0
1730 3736 : npgfa => basis_parameter(ikind)%npgf
1731 3736 : nseta = basis_parameter(ikind)%nset
1732 3736 : nl_a => basis_parameter(ikind)%nsgfl
1733 3736 : la_max => basis_parameter(ikind)%lmax
1734 3736 : la_min => basis_parameter(ikind)%lmin
1735 14464 : DO iset = 1, nseta
1736 10728 : max_pgf_kind = MAX(max_pgf_kind, npgfa(iset))
1737 : max_pgf = MAX(max_pgf, npgfa(iset))
1738 27626 : DO la = la_min(iset), la_max(iset)
1739 13162 : max_nsgfl = MAX(max_nsgfl, nl_a(la, iset))
1740 13162 : max_coeff = MAX(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
1741 23890 : max_am_kind = MAX(max_am_kind, la)
1742 : END DO
1743 : END DO
1744 22416 : ALLOCATE (basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
1745 2138054 : basis_parameter(ikind)%sphi_ext = 0.0_dp
1746 : END DO
1747 :
1748 5780 : DO ikind = 1, nkind
1749 3736 : sphi_a => basis_parameter(ikind)%sphi
1750 3736 : nseta = basis_parameter(ikind)%nset
1751 3736 : la_max => basis_parameter(ikind)%lmax
1752 3736 : la_min => basis_parameter(ikind)%lmin
1753 3736 : npgfa => basis_parameter(ikind)%npgf
1754 3736 : first_sgfa => basis_parameter(ikind)%first_sgf
1755 3736 : nl_a => basis_parameter(ikind)%nsgfl
1756 16508 : DO iset = 1, nseta
1757 10728 : sgfa = first_sgfa(1, iset)
1758 34686 : DO ipgf = 1, npgfa(iset)
1759 20222 : offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
1760 20222 : s_offset_nl_a = 0
1761 57344 : DO la = la_min(iset), la_max(iset)
1762 26394 : offset_a = offset_a1 + ncoset(la - 1)
1763 : co_counter = 0
1764 26394 : co_counter = co_counter + 1
1765 26394 : so_counter = 0
1766 81652 : DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
1767 233480 : DO i = offset_a + 1, offset_a + nco(la)
1768 151828 : so_counter = so_counter + 1
1769 207086 : basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
1770 : END DO
1771 : END DO
1772 46616 : s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
1773 : END DO
1774 : END DO
1775 : END DO
1776 : END DO
1777 :
1778 2044 : CALL timestop(handle)
1779 :
1780 2044 : END SUBROUTINE hfx_create_basis_types
1781 :
1782 : ! **************************************************************************************************
1783 : !> \brief ...
1784 : !> \param basis_parameter ...
1785 : ! **************************************************************************************************
1786 2044 : SUBROUTINE hfx_release_basis_types(basis_parameter)
1787 : TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1788 :
1789 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_release_basis_types'
1790 :
1791 : INTEGER :: handle, i
1792 :
1793 2044 : CALL timeset(routineN, handle)
1794 :
1795 : !! BASIS parameter
1796 5780 : DO i = 1, SIZE(basis_parameter)
1797 3736 : DEALLOCATE (basis_parameter(i)%nsgfl)
1798 5780 : DEALLOCATE (basis_parameter(i)%sphi_ext)
1799 : END DO
1800 2044 : DEALLOCATE (basis_parameter)
1801 2044 : CALL timestop(handle)
1802 :
1803 2044 : END SUBROUTINE hfx_release_basis_types
1804 :
1805 : ! **************************************************************************************************
1806 : !> \brief - Parses the memory section
1807 : !> \param memory_parameter ...
1808 : !> \param hf_sub_section ...
1809 : !> \param storage_id ...
1810 : !> \param i_thread ...
1811 : !> \param n_threads ...
1812 : !> \param para_env ...
1813 : !> \param irep ...
1814 : !> \param skip_disk ...
1815 : !> \param skip_in_core_forces ...
1816 : ! **************************************************************************************************
1817 2350 : SUBROUTINE parse_memory_section(memory_parameter, hf_sub_section, storage_id, &
1818 : i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
1819 : TYPE(hfx_memory_type) :: memory_parameter
1820 : TYPE(section_vals_type), POINTER :: hf_sub_section
1821 : INTEGER, INTENT(OUT), OPTIONAL :: storage_id
1822 : INTEGER, INTENT(IN), OPTIONAL :: i_thread, n_threads
1823 : TYPE(mp_para_env_type), OPTIONAL :: para_env
1824 : INTEGER, INTENT(IN), OPTIONAL :: irep
1825 : LOGICAL, INTENT(IN) :: skip_disk, skip_in_core_forces
1826 :
1827 : CHARACTER(LEN=512) :: error_msg
1828 : CHARACTER(LEN=default_path_length) :: char_val, filename, orig_wd
1829 : INTEGER :: int_val, stat
1830 : LOGICAL :: check, logic_val
1831 : REAL(dp) :: real_val
1832 :
1833 : check = (PRESENT(storage_id) .EQV. PRESENT(i_thread)) .AND. &
1834 : (PRESENT(storage_id) .EQV. PRESENT(n_threads)) .AND. &
1835 : (PRESENT(storage_id) .EQV. PRESENT(para_env)) .AND. &
1836 2350 : (PRESENT(storage_id) .EQV. PRESENT(irep))
1837 0 : CPASSERT(check)
1838 :
1839 : ! Memory Storage
1840 2350 : CALL section_vals_val_get(hf_sub_section, "MAX_MEMORY", i_val=int_val)
1841 2350 : memory_parameter%max_memory = int_val
1842 2350 : memory_parameter%max_compression_counter = int_val*1024_int_8*128_int_8
1843 2350 : CALL section_vals_val_get(hf_sub_section, "EPS_STORAGE", r_val=real_val)
1844 2350 : memory_parameter%eps_storage_scaling = real_val
1845 2350 : IF (int_val == 0) THEN
1846 20 : memory_parameter%do_all_on_the_fly = .TRUE.
1847 : ELSE
1848 2330 : memory_parameter%do_all_on_the_fly = .FALSE.
1849 : END IF
1850 2350 : memory_parameter%cache_size = CACHE_SIZE
1851 2350 : memory_parameter%bits_max_val = BITS_MAX_VAL
1852 2350 : memory_parameter%actual_memory_usage = 1
1853 2350 : IF (.NOT. skip_in_core_forces) THEN
1854 1352 : CALL section_vals_val_get(hf_sub_section, "TREAT_FORCES_IN_CORE", l_val=logic_val)
1855 1352 : memory_parameter%treat_forces_in_core = logic_val
1856 : END IF
1857 :
1858 : ! ** IF MAX_MEM == 0 overwrite this flag to false
1859 2350 : IF (memory_parameter%do_all_on_the_fly) memory_parameter%treat_forces_in_core = .FALSE.
1860 :
1861 : ! Disk Storage
1862 2350 : IF (.NOT. skip_disk) THEN
1863 1352 : memory_parameter%actual_memory_usage_disk = 1
1864 1352 : CALL section_vals_val_get(hf_sub_section, "MAX_DISK_SPACE", i_val=int_val)
1865 1352 : memory_parameter%max_compression_counter_disk = int_val*1024_int_8*128_int_8
1866 1352 : IF (int_val == 0) THEN
1867 1346 : memory_parameter%do_disk_storage = .FALSE.
1868 : ELSE
1869 6 : memory_parameter%do_disk_storage = .TRUE.
1870 : END IF
1871 1352 : CALL section_vals_val_get(hf_sub_section, "STORAGE_LOCATION", c_val=char_val)
1872 1352 : CALL compress(char_val, .TRUE.)
1873 : !! Add ending / if necessary
1874 :
1875 1352 : IF (SCAN(char_val, "/", .TRUE.) /= LEN_TRIM(char_val)) THEN
1876 1352 : WRITE (filename, '(A,A)') TRIM(char_val), "/"
1877 1352 : CALL compress(filename)
1878 : ELSE
1879 0 : filename = TRIM(char_val)
1880 : END IF
1881 1352 : CALL compress(filename, .TRUE.)
1882 :
1883 : !! quickly check if we can write on storage_location
1884 1352 : CALL m_getcwd(orig_wd)
1885 1352 : CALL m_chdir(TRIM(filename), stat)
1886 1352 : IF (stat /= 0) THEN
1887 0 : WRITE (error_msg, '(A,A,A)') "Request for disk storage failed due to unknown error while writing to ", &
1888 0 : TRIM(filename), ". Please check STORAGE_LOCATION"
1889 0 : CPABORT(error_msg)
1890 : END IF
1891 1352 : CALL m_chdir(orig_wd, stat)
1892 :
1893 1352 : memory_parameter%storage_location = filename
1894 1352 : CALL compress(memory_parameter%storage_location, .TRUE.)
1895 : ELSE
1896 998 : memory_parameter%do_disk_storage = .FALSE.
1897 : END IF
1898 2350 : IF (PRESENT(storage_id)) THEN
1899 1352 : storage_id = (irep - 1)*para_env%num_pe*n_threads + para_env%mepos*n_threads + i_thread - 1
1900 : END IF
1901 2350 : END SUBROUTINE parse_memory_section
1902 :
1903 : ! **************************************************************************************************
1904 : !> \brief - This routine deallocates all data structures
1905 : !> \param x_data contains all relevant data structures for hfx runs
1906 : !> \par History
1907 : !> 09.2007 created [Manuel Guidon]
1908 : !> \author Manuel Guidon
1909 : ! **************************************************************************************************
1910 1342 : SUBROUTINE hfx_release(x_data)
1911 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1912 :
1913 : INTEGER :: i, i_thread, irep, n_rep_hf, n_threads
1914 : TYPE(cp_logger_type), POINTER :: logger
1915 : TYPE(hfx_type), POINTER :: actual_x_data
1916 :
1917 : !! There might be 2 hf sections
1918 :
1919 1342 : n_rep_hf = x_data(1, 1)%n_rep_hf
1920 1342 : n_threads = SIZE(x_data, 2)
1921 :
1922 1342 : IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. &
1923 : x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
1924 368 : init_t_c_g0_lmax = -1
1925 368 : CALL free_C0()
1926 : END IF
1927 2684 : DO i_thread = 1, n_threads
1928 4036 : DO irep = 1, n_rep_hf
1929 1352 : actual_x_data => x_data(irep, i_thread)
1930 1352 : DEALLOCATE (actual_x_data%neighbor_cells)
1931 1352 : DEALLOCATE (actual_x_data%distribution_energy)
1932 1352 : DEALLOCATE (actual_x_data%distribution_forces)
1933 :
1934 1352 : IF (actual_x_data%load_balance_parameter%blocks_initialized) THEN
1935 1236 : DEALLOCATE (actual_x_data%blocks)
1936 1236 : IF (i_thread == 1) THEN
1937 1236 : DEALLOCATE (actual_x_data%pmax_block)
1938 : END IF
1939 : END IF
1940 :
1941 1352 : IF (i_thread == 1) THEN
1942 1352 : DEALLOCATE (actual_x_data%atomic_pair_list)
1943 1352 : DEALLOCATE (actual_x_data%atomic_pair_list_forces)
1944 : END IF
1945 :
1946 1352 : IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1947 : actual_x_data%screening_parameter%do_p_screening_forces) THEN
1948 1330 : IF (i_thread == 1) THEN
1949 1330 : DEALLOCATE (actual_x_data%pmax_atom)
1950 5392 : DO i = 1, SIZE(actual_x_data%initial_p)
1951 5392 : DEALLOCATE (actual_x_data%initial_p(i)%p_kind)
1952 : END DO
1953 1330 : DEALLOCATE (actual_x_data%initial_p)
1954 :
1955 1330 : DEALLOCATE (actual_x_data%pmax_atom_forces)
1956 5392 : DO i = 1, SIZE(actual_x_data%initial_p_forces)
1957 5392 : DEALLOCATE (actual_x_data%initial_p_forces(i)%p_kind)
1958 : END DO
1959 1330 : DEALLOCATE (actual_x_data%initial_p_forces)
1960 : END IF
1961 1330 : DEALLOCATE (actual_x_data%map_atom_to_kind_atom)
1962 : END IF
1963 1352 : IF (i_thread == 1) THEN
1964 1352 : DEALLOCATE (actual_x_data%is_assoc_atomic_block)
1965 1352 : DEALLOCATE (actual_x_data%atomic_block_offset)
1966 1352 : DEALLOCATE (actual_x_data%set_offset)
1967 1352 : DEALLOCATE (actual_x_data%block_offset)
1968 : END IF
1969 :
1970 : !! BASIS parameter
1971 1352 : CALL hfx_release_basis_types(actual_x_data%basis_parameter)
1972 :
1973 : !MK Release libint and libderiv data structure
1974 1352 : CALL cp_libint_cleanup_eri(actual_x_data%lib)
1975 1352 : CALL cp_libint_cleanup_eri1(actual_x_data%lib_deriv)
1976 1352 : CALL cp_libint_static_cleanup()
1977 :
1978 : !! Deallocate containers
1979 1352 : CALL dealloc_containers(actual_x_data%store_ints, actual_x_data%memory_parameter%actual_memory_usage)
1980 1352 : CALL dealloc_containers(actual_x_data%store_forces, actual_x_data%memory_parameter%actual_memory_usage)
1981 :
1982 : !! Deallocate containers
1983 : CALL hfx_init_container(actual_x_data%store_ints%maxval_container_disk, &
1984 : actual_x_data%memory_parameter%actual_memory_usage_disk, &
1985 1352 : .FALSE.)
1986 1352 : IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1987 6 : CALL close_file(unit_number=actual_x_data%store_ints%maxval_container_disk%unit, file_status="DELETE")
1988 : END IF
1989 1352 : DEALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
1990 1352 : DEALLOCATE (actual_x_data%store_ints%maxval_container_disk)
1991 :
1992 87880 : DO i = 1, 64
1993 : CALL hfx_init_container(actual_x_data%store_ints%integral_containers_disk(i), &
1994 : actual_x_data%memory_parameter%actual_memory_usage_disk, &
1995 86528 : .FALSE.)
1996 86528 : IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1997 384 : CALL close_file(unit_number=actual_x_data%store_ints%integral_containers_disk(i)%unit, file_status="DELETE")
1998 : END IF
1999 87880 : DEALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
2000 : END DO
2001 1352 : DEALLOCATE (actual_x_data%store_ints%integral_containers_disk)
2002 :
2003 : ! ** screening functions
2004 1352 : IF (actual_x_data%screen_funct_is_initialized) THEN
2005 1236 : DEALLOCATE (actual_x_data%screen_funct_coeffs_set)
2006 1236 : DEALLOCATE (actual_x_data%screen_funct_coeffs_kind)
2007 1236 : DEALLOCATE (actual_x_data%pair_dist_radii_pgf)
2008 1236 : DEALLOCATE (actual_x_data%screen_funct_coeffs_pgf)
2009 1236 : actual_x_data%screen_funct_is_initialized = .FALSE.
2010 : END IF
2011 :
2012 : ! ** maps
2013 1352 : IF (ASSOCIATED(actual_x_data%map_atoms_to_cpus)) THEN
2014 3706 : DO i = 1, SIZE(actual_x_data%map_atoms_to_cpus)
2015 2470 : DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%iatom_list)
2016 3706 : DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%jatom_list)
2017 : END DO
2018 1236 : DEALLOCATE (actual_x_data%map_atoms_to_cpus)
2019 : END IF
2020 :
2021 2694 : IF (actual_x_data%do_hfx_ri) THEN
2022 108 : CALL hfx_ri_release(actual_x_data%ri_data)
2023 108 : IF (ASSOCIATED(actual_x_data%ri_data%ri_section)) THEN
2024 108 : logger => cp_get_default_logger()
2025 : CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr_dbcsr, logger, actual_x_data%ri_data%ri_section, &
2026 108 : "PRINT%RI_INFO")
2027 : END IF
2028 108 : IF (ASSOCIATED(actual_x_data%ri_data%hfx_section)) THEN
2029 108 : logger => cp_get_default_logger()
2030 : CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr, logger, actual_x_data%ri_data%hfx_section, &
2031 108 : "HF_INFO")
2032 : END IF
2033 108 : DEALLOCATE (actual_x_data%ri_data)
2034 : END IF
2035 : END DO
2036 :
2037 : END DO
2038 :
2039 1342 : DEALLOCATE (x_data)
2040 1342 : END SUBROUTINE hfx_release
2041 :
2042 : ! **************************************************************************************************
2043 : !> \brief - This routine computes the neighbor cells that are taken into account
2044 : !> in periodic runs
2045 : !> \param x_data contains all relevant data structures for hfx runs
2046 : !> \param pbc_shells number of shells taken into account
2047 : !> \param cell cell
2048 : !> \param i_thread current thread ID
2049 : !> \param nkp_grid ...
2050 : !> \par History
2051 : !> 09.2007 created [Manuel Guidon]
2052 : !> \author Manuel Guidon
2053 : ! **************************************************************************************************
2054 9677 : SUBROUTINE hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
2055 : TYPE(hfx_type), POINTER :: x_data
2056 : INTEGER, INTENT(INOUT) :: pbc_shells
2057 : TYPE(cell_type), POINTER :: cell
2058 : INTEGER, INTENT(IN) :: i_thread
2059 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
2060 :
2061 : CHARACTER(LEN=512) :: error_msg
2062 : CHARACTER(LEN=64) :: char_nshells
2063 : INTEGER :: i, idx, ikind, ipgf, iset, ishell, j, jkind, jpgf, jset, jshell, k, kshell, l, &
2064 : m(3), max_shell, nkp(3), nseta, nsetb, perd(3), total_number_of_cells, ub, ub_max
2065 9677 : INTEGER, DIMENSION(:), POINTER :: la_max, lb_max, npgfa, npgfb
2066 : LOGICAL :: do_kpoints, image_cell_found, &
2067 : nothing_more_to_add
2068 : REAL(dp) :: cross_product(3), dist_min, distance(14), l_min, normal(3, 6), P(3, 14), &
2069 : plane_vector(3, 2), point_in_plane(3), r(3), R1, R_max, R_max_stress, s(3), x, y, z, Zeta1
2070 9677 : REAL(dp), DIMENSION(:, :), POINTER :: zeta, zetb
2071 9677 : TYPE(hfx_cell_type), ALLOCATABLE, DIMENSION(:) :: tmp_neighbor_cells
2072 :
2073 9677 : total_number_of_cells = 0
2074 :
2075 38708 : nkp = 1
2076 9677 : IF (PRESENT(nkp_grid)) nkp = nkp_grid
2077 38546 : do_kpoints = ANY(nkp > 1)
2078 :
2079 : ! ** Check some settings
2080 9677 : IF (i_thread == 1) THEN
2081 : IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. &
2082 : x_data%potential_parameter%potential_type /= do_potential_short .AND. &
2083 426 : x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. &
2084 : x_data%potential_parameter%potential_type /= do_potential_id) THEN
2085 : CALL cp_warn(__LOCATION__, &
2086 : "Periodic Hartree Fock calculation requested without use "// &
2087 : "of a truncated or shortrange potential. This may lead to unphysical total energies. "// &
2088 96 : "Use a truncated potential to avoid possible problems.")
2089 330 : ELSE IF (x_data%potential_parameter%potential_type /= do_potential_id) THEN
2090 : !If k-points, use the Born-von Karman super cell as reference
2091 : l_min = MIN(REAL(nkp(1), dp)*plane_distance(1, 0, 0, cell), &
2092 : REAL(nkp(2), dp)*plane_distance(0, 1, 0, cell), &
2093 308 : REAL(nkp(3), dp)*plane_distance(0, 0, 1, cell))
2094 308 : l_min = 0.5_dp*l_min
2095 308 : IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
2096 38 : IF (.NOT. do_kpoints) THEN
2097 : WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2098 : "Periodic Hartree Fock calculation requested with the use "// &
2099 : "of a truncated or shortrange potential. "// &
2100 38 : "The cutoff radius (", x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
2101 38 : " A) is larger than half the minimal cell dimension (", &
2102 38 : l_min/a_bohr*1e-10_dp, " A). This may lead to unphysical "// &
2103 : "total energies. Reduce the cutoff radius in order to avoid "// &
2104 76 : "possible problems."
2105 : ELSE
2106 : WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2107 : "K-point Hartree-Fock calculation requested with the use of a "// &
2108 0 : "truncated or shortrange potential. The cutoff radius (", &
2109 0 : x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
2110 0 : " A) is larger than half the minimal Born-von Karman supercell dimension (", &
2111 0 : l_min/a_bohr*1e-10_dp, " A). This may lead "// &
2112 : "to unphysical total energies. Reduce the cutoff radius or increase "// &
2113 0 : "the number of K-points in order to avoid possible problems."
2114 : END IF
2115 38 : CALL cp_warn(__LOCATION__, error_msg)
2116 : END IF
2117 : END IF
2118 : END IF
2119 :
2120 16829 : SELECT CASE (x_data%potential_parameter%potential_type)
2121 : CASE (do_potential_truncated, do_potential_mix_cl_trunc, do_potential_short)
2122 7152 : R_max = 0.0_dp
2123 19754 : DO ikind = 1, SIZE(x_data%basis_parameter)
2124 12602 : la_max => x_data%basis_parameter(ikind)%lmax
2125 12602 : zeta => x_data%basis_parameter(ikind)%zet
2126 12602 : nseta = x_data%basis_parameter(ikind)%nset
2127 12602 : npgfa => x_data%basis_parameter(ikind)%npgf
2128 43376 : DO jkind = 1, SIZE(x_data%basis_parameter)
2129 23622 : lb_max => x_data%basis_parameter(jkind)%lmax
2130 23622 : zetb => x_data%basis_parameter(jkind)%zet
2131 23622 : nsetb = x_data%basis_parameter(jkind)%nset
2132 23622 : npgfb => x_data%basis_parameter(jkind)%npgf
2133 98196 : DO iset = 1, nseta
2134 267136 : DO jset = 1, nsetb
2135 557076 : DO ipgf = 1, npgfa(iset)
2136 1080230 : DO jpgf = 1, npgfb(jset)
2137 585126 : Zeta1 = zeta(ipgf, iset) + zetb(jpgf, jset)
2138 : R1 = 1.0_dp/SQRT(Zeta1)*mul_fact(la_max(iset) + lb_max(jset))* &
2139 585126 : SQRT(-LOG(x_data%screening_parameter%eps_schwarz))
2140 898688 : R_max = MAX(R1, R_max)
2141 : END DO
2142 : END DO
2143 : END DO
2144 : END DO
2145 : END DO
2146 : END DO
2147 :
2148 7152 : R_max = 2.0_dp*R_max + x_data%potential_parameter%cutoff_radius
2149 7152 : nothing_more_to_add = .FALSE.
2150 7152 : max_shell = 0
2151 7152 : total_number_of_cells = 0
2152 7152 : ub = 1
2153 7152 : DEALLOCATE (x_data%neighbor_cells)
2154 57216 : ALLOCATE (x_data%neighbor_cells(1))
2155 28608 : x_data%neighbor_cells(1)%cell = 0.0_dp
2156 28608 : x_data%neighbor_cells(1)%cell_r = 0.0_dp
2157 :
2158 : ! ** What follows is kind of a ray tracing algorithm
2159 : ! ** Given a image cell (ishell, jshell, kshell) we try to figure out the
2160 : ! ** shortest distance of this image cell to the basic unit cell (0,0,0), i.e. the point
2161 : ! ** (0.0, 0.0, 0.0)
2162 : ! ** This is achieved by checking the 8 Corners of the cell, and, in addition, the shortest distance
2163 : ! ** to all 6 faces. The faces are only taken into account if the penetration point of the normal
2164 : ! ** to the plane defined by a face lies within this face.
2165 : ! ** This is very fast, because no trigonometric functions are being used
2166 : ! ** The points are defined as follows
2167 : ! **
2168 : ! **
2169 : ! ** _________________________
2170 : ! ** /P4____________________P8/|
2171 : ! ** / / ___________________/ / |
2172 : ! ** / / /| | / / | z
2173 : ! ** / / / | | / / . | /|\ _ y
2174 : ! ** / / /| | | / / /| | | /|
2175 : ! ** / / / | | | / / / | | | /
2176 : ! ** / / / | | | / / /| | | | /
2177 : ! ** / /_/___| | |__________/ / / | | | |/
2178 : ! ** /P2______| | |_________P6/ / | | | ----------> x
2179 : ! ** | _______| | |_________| | | | | |
2180 : ! ** | | | | | |________________| | |
2181 : ! ** | | | |P3___________________P7 |
2182 : ! ** | | | / / _________________ / /
2183 : ! ** | | | / / / | | |/ / /
2184 : ! ** | | | / / / | | | / /
2185 : ! ** | | |/ / / | | |/ /
2186 : ! ** | | | / / | | ' /
2187 : ! ** | | |/_/_______________| | /
2188 : ! ** | |____________________| | /
2189 : ! ** |P1_____________________P5/
2190 : ! **
2191 : ! **
2192 :
2193 36212 : DO WHILE (.NOT. nothing_more_to_add)
2194 : ! Calculate distances to the eight points P1 to P8
2195 29060 : image_cell_found = .FALSE.
2196 1225012 : ALLOCATE (tmp_neighbor_cells(1:ub))
2197 963472 : DO i = 1, ub - 1
2198 963472 : tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2199 : END DO
2200 29060 : ub_max = (2*max_shell + 1)**3
2201 29060 : DEALLOCATE (x_data%neighbor_cells)
2202 4415880 : ALLOCATE (x_data%neighbor_cells(1:ub_max))
2203 963472 : DO i = 1, ub - 1
2204 963472 : x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2205 : END DO
2206 3248988 : DO i = ub, ub_max
2207 12879712 : x_data%neighbor_cells(i)%cell = 0.0_dp
2208 12908772 : x_data%neighbor_cells(i)%cell_r = 0.0_dp
2209 : END DO
2210 :
2211 29060 : DEALLOCATE (tmp_neighbor_cells)
2212 :
2213 116240 : perd(1:3) = x_data%periodic_parameter%perd(1:3)
2214 :
2215 148136 : DO ishell = -max_shell*perd(1), max_shell*perd(1)
2216 800728 : DO jshell = -max_shell*perd(2), max_shell*perd(2)
2217 4809680 : DO kshell = -max_shell*perd(3), max_shell*perd(3)
2218 4038012 : IF (MAX(ABS(ishell), ABS(jshell), ABS(kshell)) /= max_shell) CYCLE
2219 : idx = 0
2220 8039532 : DO j = 0, 1
2221 5359688 : x = -1.0_dp/2.0_dp + j*1.0_dp
2222 18758908 : DO k = 0, 1
2223 10719376 : y = -1.0_dp/2.0_dp + k*1.0_dp
2224 37517816 : DO l = 0, 1
2225 21438752 : z = -1.0_dp/2.0_dp + l*1.0_dp
2226 21438752 : idx = idx + 1
2227 21438752 : P(1, idx) = x + ishell
2228 21438752 : P(2, idx) = y + jshell
2229 21438752 : P(3, idx) = z + kshell
2230 21438752 : CALL scaled_to_real(r, P(:, idx), cell)
2231 85755008 : distance(idx) = SQRT(SUM(r**2))
2232 96474384 : P(1:3, idx) = r
2233 : END DO
2234 : END DO
2235 : END DO
2236 : ! Now check distance to Faces and only take them into account if the base point lies within quadrilateral
2237 :
2238 : ! Face A (1342) 1 is the reference
2239 2679844 : idx = idx + 1
2240 10719376 : plane_vector(:, 1) = P(:, 3) - P(:, 1)
2241 10719376 : plane_vector(:, 2) = P(:, 2) - P(:, 1)
2242 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2243 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2244 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2245 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2246 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2247 :
2248 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 3), P(:, 4), P(:, 2), point_in_plane)) THEN
2249 51796 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2250 : ELSE
2251 2628048 : distance(idx) = HUGE(distance(idx))
2252 : END IF
2253 :
2254 : ! Face B (1562) 1 is the reference
2255 2679844 : idx = idx + 1
2256 10719376 : plane_vector(:, 1) = P(:, 2) - P(:, 1)
2257 10719376 : plane_vector(:, 2) = P(:, 5) - P(:, 1)
2258 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2259 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2260 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2261 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2262 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2263 :
2264 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 5), P(:, 6), P(:, 2), point_in_plane)) THEN
2265 51972 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2266 : ELSE
2267 2627872 : distance(idx) = HUGE(distance(idx))
2268 : END IF
2269 :
2270 : ! Face C (5786) 5 is the reference
2271 2679844 : idx = idx + 1
2272 10719376 : plane_vector(:, 1) = P(:, 7) - P(:, 5)
2273 10719376 : plane_vector(:, 2) = P(:, 6) - P(:, 5)
2274 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2275 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2276 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2277 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2278 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 5) + normal(2, 1)*P(2, 5) + normal(3, 1)*P(3, 5))
2279 :
2280 2679844 : IF (point_is_in_quadrilateral(P(:, 5), P(:, 7), P(:, 8), P(:, 6), point_in_plane)) THEN
2281 51796 : distance(idx) = ABS(normal(1, 1)*P(1, 5) + normal(2, 1)*P(2, 5) + normal(3, 1)*P(3, 5))
2282 : ELSE
2283 2628048 : distance(idx) = HUGE(distance(idx))
2284 : END IF
2285 :
2286 : ! Face D (3784) 3 is the reference
2287 2679844 : idx = idx + 1
2288 10719376 : plane_vector(:, 1) = P(:, 7) - P(:, 3)
2289 10719376 : plane_vector(:, 2) = P(:, 4) - P(:, 3)
2290 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2291 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2292 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2293 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2294 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 3) + normal(2, 1)*P(2, 3) + normal(3, 1)*P(3, 3))
2295 :
2296 2679844 : IF (point_is_in_quadrilateral(P(:, 3), P(:, 7), P(:, 8), P(:, 4), point_in_plane)) THEN
2297 51972 : distance(idx) = ABS(normal(1, 1)*P(1, 3) + normal(2, 1)*P(2, 3) + normal(3, 1)*P(3, 3))
2298 : ELSE
2299 2627872 : distance(idx) = HUGE(distance(idx))
2300 : END IF
2301 :
2302 : ! Face E (2684) 2 is the reference
2303 2679844 : idx = idx + 1
2304 10719376 : plane_vector(:, 1) = P(:, 6) - P(:, 2)
2305 10719376 : plane_vector(:, 2) = P(:, 4) - P(:, 2)
2306 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2307 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2308 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2309 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2310 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 2) + normal(2, 1)*P(2, 2) + normal(3, 1)*P(3, 2))
2311 :
2312 2679844 : IF (point_is_in_quadrilateral(P(:, 2), P(:, 6), P(:, 8), P(:, 4), point_in_plane)) THEN
2313 51776 : distance(idx) = ABS(normal(1, 1)*P(1, 2) + normal(2, 1)*P(2, 2) + normal(3, 1)*P(3, 2))
2314 : ELSE
2315 2628068 : distance(idx) = HUGE(distance(idx))
2316 : END IF
2317 :
2318 : ! Face F (1573) 1 is the reference
2319 2679844 : idx = idx + 1
2320 10719376 : plane_vector(:, 1) = P(:, 5) - P(:, 1)
2321 10719376 : plane_vector(:, 2) = P(:, 3) - P(:, 1)
2322 2679844 : cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2323 2679844 : cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2324 2679844 : cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2325 18758908 : normal(:, 1) = cross_product/SQRT(SUM(cross_product**2))
2326 10719376 : point_in_plane = -normal(:, 1)*(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2327 :
2328 2679844 : IF (point_is_in_quadrilateral(P(:, 1), P(:, 5), P(:, 7), P(:, 3), point_in_plane)) THEN
2329 51776 : distance(idx) = ABS(normal(1, 1)*P(1, 1) + normal(2, 1)*P(2, 1) + normal(3, 1)*P(3, 1))
2330 : ELSE
2331 2628068 : distance(idx) = HUGE(distance(idx))
2332 : END IF
2333 :
2334 42877504 : dist_min = MINVAL(distance)
2335 2679844 : IF (max_shell == 0) THEN
2336 7152 : image_cell_found = .TRUE.
2337 : END IF
2338 3332436 : IF (dist_min < R_max) THEN
2339 631076 : total_number_of_cells = total_number_of_cells + 1
2340 2524304 : x_data%neighbor_cells(ub)%cell = REAL([ishell, jshell, kshell], dp)
2341 631076 : ub = ub + 1
2342 631076 : image_cell_found = .TRUE.
2343 : END IF
2344 :
2345 : END DO
2346 : END DO
2347 : END DO
2348 36212 : IF (image_cell_found) THEN
2349 21908 : max_shell = max_shell + 1
2350 : ELSE
2351 : nothing_more_to_add = .TRUE.
2352 : END IF
2353 : END DO
2354 : ! now remove what is not needed
2355 695444 : ALLOCATE (tmp_neighbor_cells(total_number_of_cells))
2356 638228 : DO i = 1, ub - 1
2357 638228 : tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2358 : END DO
2359 7152 : DEALLOCATE (x_data%neighbor_cells)
2360 : ! If we only need the supercell, total_number_of_cells is still 0, repair
2361 7152 : IF (total_number_of_cells == 0) THEN
2362 0 : total_number_of_cells = 1
2363 0 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2364 0 : DO i = 1, total_number_of_cells
2365 0 : x_data%neighbor_cells(i)%cell = 0.0_dp
2366 0 : x_data%neighbor_cells(i)%cell_r = 0.0_dp
2367 : END DO
2368 : ELSE
2369 688292 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2370 638228 : DO i = 1, total_number_of_cells
2371 638228 : x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2372 : END DO
2373 : END IF
2374 7152 : DEALLOCATE (tmp_neighbor_cells)
2375 :
2376 7152 : IF (x_data%periodic_parameter%number_of_shells == do_hfx_auto_shells) THEN
2377 : ! Do nothing
2378 : ELSE
2379 60 : total_number_of_cells = 0
2380 206 : DO i = 0, x_data%periodic_parameter%number_of_shells
2381 206 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2382 : END DO
2383 60 : IF (total_number_of_cells < SIZE(x_data%neighbor_cells)) THEN
2384 60 : IF (i_thread == 1) THEN
2385 4 : WRITE (char_nshells, '(I3)') SIZE(x_data%neighbor_cells)
2386 : WRITE (error_msg, '(A,A,A)') "Periodic Hartree Fock calculation requested with use "// &
2387 : "of a truncated potential. The number of shells to be considered "// &
2388 : "might be too small. CP2K conservatively estimates to need "//TRIM(char_nshells)//" periodic images "// &
2389 4 : "Please carefully check if you get converged results."
2390 4 : CPWARN(error_msg)
2391 : END IF
2392 : END IF
2393 60 : total_number_of_cells = 0
2394 206 : DO i = 0, x_data%periodic_parameter%number_of_shells
2395 206 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2396 : END DO
2397 60 : DEALLOCATE (x_data%neighbor_cells)
2398 :
2399 1272 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2400 60 : m = 0
2401 60 : i = 1
2402 3168 : DO WHILE (SUM(m**2) <= x_data%periodic_parameter%number_of_shells)
2403 2928 : x_data%neighbor_cells(i)%cell = REAL(m, dp)
2404 732 : CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2405 732 : i = i + 1
2406 : END DO
2407 : END IF
2408 : CASE DEFAULT
2409 2525 : total_number_of_cells = 0
2410 2525 : IF (pbc_shells == -1) pbc_shells = 0
2411 5050 : DO i = 0, pbc_shells
2412 5050 : total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2413 : END DO
2414 2525 : DEALLOCATE (x_data%neighbor_cells)
2415 :
2416 25250 : ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2417 :
2418 2525 : m = 0
2419 2525 : i = 1
2420 29877 : DO WHILE (SUM(m**2) <= pbc_shells)
2421 10100 : x_data%neighbor_cells(i)%cell = REAL(m, dp)
2422 2525 : CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2423 5050 : i = i + 1
2424 : END DO
2425 : END SELECT
2426 :
2427 : ! ** Transform into real coord
2428 639150 : DO i = 1, SIZE(x_data%neighbor_cells)
2429 : r = 0.0_dp
2430 2517892 : x_data%neighbor_cells(i)%cell_r(:) = 0.0_dp
2431 2517892 : s = x_data%neighbor_cells(i)%cell(:)
2432 639150 : CALL scaled_to_real(x_data%neighbor_cells(i)%cell_r, s, cell)
2433 : END DO
2434 9677 : x_data%periodic_parameter%number_of_shells = pbc_shells
2435 :
2436 9677 : R_max_stress = 0.0_dp
2437 639150 : DO i = 1, SIZE(x_data%neighbor_cells)
2438 3157042 : R_max_stress = MAX(R_max_stress, MAXVAL(ABS(x_data%neighbor_cells(i)%cell_r(:))))
2439 : END DO
2440 125801 : R_max_stress = R_max_stress + ABS(MAXVAL(cell%hmat(:, :)))
2441 9677 : x_data%periodic_parameter%R_max_stress = R_max_stress
2442 :
2443 9677 : END SUBROUTINE hfx_create_neighbor_cells
2444 :
2445 : ! performs a fuzzy check of being in a quadrilateral
2446 : ! **************************************************************************************************
2447 : !> \brief ...
2448 : !> \param A ...
2449 : !> \param B ...
2450 : !> \param C ...
2451 : !> \param D ...
2452 : !> \param P ...
2453 : !> \return ...
2454 : ! **************************************************************************************************
2455 16079064 : FUNCTION point_is_in_quadrilateral(A, B, C, D, P)
2456 : REAL(dp) :: A(3), B(3), C(3), D(3), P(3)
2457 : LOGICAL :: point_is_in_quadrilateral
2458 :
2459 : REAL(dp), PARAMETER :: fuzzy = 1000.0_dp*EPSILON(1.0_dp)
2460 :
2461 : REAL(dp) :: dot00, dot01, dot02, dot11, dot12, &
2462 : invDenom, u, v, v0(3), v1(3), v2(3)
2463 :
2464 16079064 : point_is_in_quadrilateral = .FALSE.
2465 :
2466 : ! ** Check for both triangles ABC and ACD
2467 : ! **
2468 : ! ** D -------------- C
2469 : ! ** / /
2470 : ! ** / /
2471 : ! ** A----------------B
2472 : ! **
2473 : ! **
2474 : ! **
2475 :
2476 : ! ** ABC
2477 :
2478 64316256 : v0 = D - A
2479 64316256 : v1 = C - A
2480 64316256 : v2 = P - A
2481 :
2482 : ! ** Compute dot products
2483 64316256 : dot00 = DOT_PRODUCT(v0, v0)
2484 64316256 : dot01 = DOT_PRODUCT(v0, v1)
2485 64316256 : dot02 = DOT_PRODUCT(v0, v2)
2486 64316256 : dot11 = DOT_PRODUCT(v1, v1)
2487 64316256 : dot12 = DOT_PRODUCT(v1, v2)
2488 :
2489 : ! ** Compute barycentric coordinates
2490 16079064 : invDenom = 1/(dot00*dot11 - dot01*dot01)
2491 16079064 : u = (dot11*dot02 - dot01*dot12)*invDenom
2492 16079064 : v = (dot00*dot12 - dot01*dot02)*invDenom
2493 : ! ** Check if point is in triangle
2494 16079064 : IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2495 16079064 : point_is_in_quadrilateral = .TRUE.
2496 : RETURN
2497 : END IF
2498 63092592 : v0 = C - A
2499 63092592 : v1 = B - A
2500 63092592 : v2 = P - A
2501 :
2502 : ! ** Compute dot products
2503 63092592 : dot00 = DOT_PRODUCT(v0, v0)
2504 63092592 : dot01 = DOT_PRODUCT(v0, v1)
2505 63092592 : dot02 = DOT_PRODUCT(v0, v2)
2506 63092592 : dot11 = DOT_PRODUCT(v1, v1)
2507 63092592 : dot12 = DOT_PRODUCT(v1, v2)
2508 :
2509 : ! ** Compute barycentric coordinates
2510 15773148 : invDenom = 1/(dot00*dot11 - dot01*dot01)
2511 15773148 : u = (dot11*dot02 - dot01*dot12)*invDenom
2512 15773148 : v = (dot00*dot12 - dot01*dot02)*invDenom
2513 :
2514 : ! ** Check if point is in triangle
2515 15773148 : IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2516 5172 : point_is_in_quadrilateral = .TRUE.
2517 5172 : RETURN
2518 : END IF
2519 :
2520 : END FUNCTION point_is_in_quadrilateral
2521 :
2522 : ! **************************************************************************************************
2523 : !> \brief - This routine deletes all list entries in a container in order to
2524 : !> deallocate the memory.
2525 : !> \param container container that contains the compressed elements
2526 : !> \param memory_usage ...
2527 : !> \param do_disk_storage ...
2528 : !> \par History
2529 : !> 10.2007 created [Manuel Guidon]
2530 : !> \author Manuel Guidon
2531 : ! **************************************************************************************************
2532 3780650 : SUBROUTINE hfx_init_container(container, memory_usage, do_disk_storage)
2533 : TYPE(hfx_container_type) :: container
2534 : INTEGER :: memory_usage
2535 : LOGICAL :: do_disk_storage
2536 :
2537 : TYPE(hfx_container_node), POINTER :: current, next
2538 :
2539 : !! DEALLOCATE memory
2540 :
2541 3780650 : current => container%first
2542 7737448 : DO WHILE (ASSOCIATED(current))
2543 3956798 : next => current%next
2544 3956798 : DEALLOCATE (current)
2545 3956798 : current => next
2546 : END DO
2547 :
2548 : !! Allocate first list entry, init members
2549 3878946900 : ALLOCATE (container%first)
2550 : container%first%prev => NULL()
2551 : container%first%next => NULL()
2552 3780650 : container%current => container%first
2553 3875166250 : container%current%data = 0
2554 3780650 : container%element_counter = 1
2555 3780650 : memory_usage = 1
2556 :
2557 3780650 : IF (do_disk_storage) THEN
2558 : !! close the file, if this is no the first time
2559 390 : IF (container%unit /= -1) THEN
2560 0 : CALL close_file(unit_number=container%unit)
2561 : END IF
2562 : CALL open_file(file_name=TRIM(container%filename), file_status="UNKNOWN", file_form="UNFORMATTED", file_action="WRITE", &
2563 390 : unit_number=container%unit)
2564 : END IF
2565 :
2566 3780650 : END SUBROUTINE hfx_init_container
2567 :
2568 : ! **************************************************************************************************
2569 : !> \brief - This routine stores the data obtained from the load balance routine
2570 : !> for the energy
2571 : !> \param ptr_to_distr contains data to store
2572 : !> \param x_data contains all relevant data structures for hfx runs
2573 : !> \par History
2574 : !> 09.2007 created [Manuel Guidon]
2575 : !> \author Manuel Guidon
2576 : ! **************************************************************************************************
2577 2188 : SUBROUTINE hfx_set_distr_energy(ptr_to_distr, x_data)
2578 : TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2579 : TYPE(hfx_type), POINTER :: x_data
2580 :
2581 2188 : DEALLOCATE (x_data%distribution_energy)
2582 :
2583 146470 : ALLOCATE (x_data%distribution_energy(SIZE(ptr_to_distr)))
2584 284188 : x_data%distribution_energy = ptr_to_distr
2585 :
2586 2188 : END SUBROUTINE hfx_set_distr_energy
2587 :
2588 : ! **************************************************************************************************
2589 : !> \brief - This routine stores the data obtained from the load balance routine
2590 : !> for the forces
2591 : !> \param ptr_to_distr contains data to store
2592 : !> \param x_data contains all relevant data structures for hfx runs
2593 : !> \par History
2594 : !> 09.2007 created [Manuel Guidon]
2595 : !> \author Manuel Guidon
2596 : ! **************************************************************************************************
2597 1376 : SUBROUTINE hfx_set_distr_forces(ptr_to_distr, x_data)
2598 : TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2599 : TYPE(hfx_type), POINTER :: x_data
2600 :
2601 1376 : DEALLOCATE (x_data%distribution_forces)
2602 :
2603 92186 : ALLOCATE (x_data%distribution_forces(SIZE(ptr_to_distr)))
2604 178880 : x_data%distribution_forces = ptr_to_distr
2605 :
2606 1376 : END SUBROUTINE hfx_set_distr_forces
2607 :
2608 : ! **************************************************************************************************
2609 : !> \brief - resets the maximum memory usage for a HFX calculation subtracting
2610 : !> all relevant buffers from the input MAX_MEM value and add 10% of
2611 : !> safety margin
2612 : !> \param memory_parameter Memory information
2613 : !> \param subtr_size_mb size of buffers in MiB
2614 : !> \par History
2615 : !> 02.2009 created [Manuel Guidon]
2616 : !> \author Manuel Guidon
2617 : ! **************************************************************************************************
2618 36293 : SUBROUTINE hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
2619 :
2620 : TYPE(hfx_memory_type) :: memory_parameter
2621 : INTEGER(int_8), INTENT(IN) :: subtr_size_mb
2622 :
2623 : INTEGER(int_8) :: max_memory
2624 :
2625 36293 : max_memory = memory_parameter%max_memory
2626 36293 : max_memory = max_memory - subtr_size_mb
2627 36293 : IF (max_memory <= 0) THEN
2628 38 : memory_parameter%do_all_on_the_fly = .TRUE.
2629 38 : memory_parameter%max_compression_counter = 0
2630 : ELSE
2631 36255 : memory_parameter%do_all_on_the_fly = .FALSE.
2632 36255 : memory_parameter%max_compression_counter = max_memory*1024_int_8*128_int_8
2633 : END IF
2634 36293 : END SUBROUTINE hfx_reset_memory_usage_counter
2635 :
2636 : ! **************************************************************************************************
2637 : !> \brief - This routine prints some information on HFX
2638 : !> \param x_data contains all relevant data structures for hfx runs
2639 : !> \param hfx_section HFX input section
2640 : !> \par History
2641 : !> 03.2008 created [Manuel Guidon]
2642 : !> \author Manuel Guidon
2643 : ! **************************************************************************************************
2644 1244 : SUBROUTINE hfx_print_std_info(x_data, hfx_section)
2645 : TYPE(hfx_type), POINTER :: x_data
2646 : TYPE(section_vals_type), POINTER :: hfx_section
2647 :
2648 : INTEGER :: iw
2649 : TYPE(cp_logger_type), POINTER :: logger
2650 :
2651 1244 : NULLIFY (logger)
2652 1244 : logger => cp_get_default_logger()
2653 :
2654 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2655 1244 : extension=".scfLog")
2656 :
2657 1244 : IF (iw > 0) THEN
2658 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2659 309 : "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2660 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2661 309 : "HFX_INFO| EPS_SCHWARZ_FORCES ", x_data%screening_parameter%eps_schwarz_forces
2662 : WRITE (UNIT=iw, FMT="((T3,A,T73,ES8.1))") &
2663 309 : "HFX_INFO| EPS_STORAGE_SCALING: ", x_data%memory_parameter%eps_storage_scaling
2664 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2665 309 : "HFX_INFO| NBINS: ", x_data%load_balance_parameter%nbins
2666 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2667 309 : "HFX_INFO| BLOCK_SIZE: ", x_data%load_balance_parameter%block_size
2668 309 : IF (x_data%periodic_parameter%do_periodic) THEN
2669 94 : IF (x_data%periodic_parameter%mode == -1) THEN
2670 : WRITE (UNIT=iw, FMT="((T3,A,T77,A))") &
2671 92 : "HFX_INFO| NUMBER_OF_SHELLS: ", "AUTO"
2672 : ELSE
2673 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2674 2 : "HFX_INFO| NUMBER_OF_SHELLS: ", x_data%periodic_parameter%mode
2675 : END IF
2676 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20))") &
2677 94 : "HFX_INFO| Number of periodic shells considered: ", x_data%periodic_parameter%number_of_shells
2678 : WRITE (UNIT=iw, FMT="((T3,A,T61,I20),/)") &
2679 94 : "HFX_INFO| Number of periodic cells considered: ", SIZE(x_data%neighbor_cells)
2680 : ELSE
2681 : WRITE (UNIT=iw, FMT="((T3,A,T77,A))") &
2682 215 : "HFX_INFO| Number of periodic shells considered: ", "NONE"
2683 : WRITE (UNIT=iw, FMT="((T3,A,T77,A),/)") &
2684 215 : "HFX_INFO| Number of periodic cells considered: ", "NONE"
2685 : END IF
2686 : END IF
2687 1244 : END SUBROUTINE hfx_print_std_info
2688 :
2689 : ! **************************************************************************************************
2690 : !> \brief ...
2691 : !> \param ri_data ...
2692 : !> \param hfx_section ...
2693 : ! **************************************************************************************************
2694 108 : SUBROUTINE hfx_print_ri_info(ri_data, hfx_section)
2695 : TYPE(hfx_ri_type), POINTER :: ri_data
2696 : TYPE(section_vals_type), POINTER :: hfx_section
2697 :
2698 : INTEGER :: iw
2699 : REAL(dp) :: rc_ang
2700 : TYPE(cp_logger_type), POINTER :: logger
2701 : TYPE(section_vals_type), POINTER :: ri_section
2702 :
2703 108 : NULLIFY (logger, ri_section)
2704 108 : logger => cp_get_default_logger()
2705 :
2706 108 : ri_section => ri_data%ri_section
2707 :
2708 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2709 108 : extension=".scfLog")
2710 :
2711 108 : IF (iw > 0) THEN
2712 :
2713 : ASSOCIATE (ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
2714 59 : SELECT CASE (ri_metric%potential_type)
2715 : CASE (do_potential_coulomb)
2716 : WRITE (UNIT=iw, FMT="(/T3,A,T74,A)") &
2717 11 : "HFX_RI_INFO| RI metric: ", "COULOMB"
2718 : CASE (do_potential_short)
2719 : WRITE (UNIT=iw, FMT="(T3,A,T71,A)") &
2720 1 : "HFX_RI_INFO| RI metric: ", "SHORTRANGE"
2721 : WRITE (iw, '(T3,A,T61,F20.10)') &
2722 1 : "HFX_RI_INFO| Omega: ", ri_metric%omega
2723 1 : rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2724 : WRITE (iw, '(T3,A,T61,F20.10)') &
2725 1 : "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2726 : CASE (do_potential_long)
2727 : WRITE (UNIT=iw, FMT="(T3,A,T72,A)") &
2728 0 : "HFX_RI_INFO| RI metric: ", "LONGRANGE"
2729 : WRITE (iw, '(T3,A,T61,F20.10)') &
2730 0 : "HFX_RI_INFO| Omega: ", ri_metric%omega
2731 : CASE (do_potential_id)
2732 : WRITE (UNIT=iw, FMT="(T3,A,T74,A)") &
2733 30 : "HFX_RI_INFO| RI metric: ", "OVERLAP"
2734 : CASE (do_potential_truncated)
2735 : WRITE (UNIT=iw, FMT="(T3,A,T64,A)") &
2736 5 : "HFX_RI_INFO| RI metric: ", "TRUNCATED COULOMB"
2737 5 : rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2738 : WRITE (iw, '(T3,A,T61,F20.10)') &
2739 53 : "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2740 : END SELECT
2741 :
2742 : END ASSOCIATE
2743 51 : SELECT CASE (ri_data%flavor)
2744 : CASE (ri_mo)
2745 : WRITE (UNIT=iw, FMT="(T3, A, T79, A)") &
2746 3 : "HFX_RI_INFO| RI flavor: ", "MO"
2747 : CASE (ri_pmat)
2748 : WRITE (UNIT=iw, FMT="(T3, A, T78, A)") &
2749 48 : "HFX_RI_INFO| RI flavor: ", "RHO"
2750 : END SELECT
2751 48 : SELECT CASE (ri_data%t2c_method)
2752 : CASE (hfx_ri_do_2c_iter)
2753 : WRITE (UNIT=iw, FMT="(T3, A, T69, A)") &
2754 0 : "HFX_RI_INFO| Matrix SQRT/INV", "DBCSR / iter"
2755 : CASE (hfx_ri_do_2c_diag)
2756 : WRITE (UNIT=iw, FMT="(T3, A, T65, A)") &
2757 48 : "HFX_RI_INFO| Matrix SQRT/INV", "Dense / diag"
2758 : END SELECT
2759 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2760 48 : "HFX_RI_INFO| EPS_FILTER", ri_data%filter_eps
2761 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2762 48 : "HFX_RI_INFO| EPS_FILTER 2-center", ri_data%filter_eps_2c
2763 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2764 48 : "HFX_RI_INFO| EPS_FILTER storage", ri_data%filter_eps_storage
2765 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2766 48 : "HFX_RI_INFO| EPS_FILTER MO", ri_data%filter_eps_mo
2767 : WRITE (UNIT=iw, FMT="(T3, A, T73, ES8.1)") &
2768 48 : "HFX_RI_INFO| EPS_PGF_ORB", ri_data%eps_pgf_orb
2769 : WRITE (UNIT=iw, FMT="((T3, A, T73, ES8.1))") &
2770 48 : "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
2771 : WRITE (UNIT=iw, FMT="((T3, A, T73, ES8.1))") &
2772 48 : "HFX_RI_INFO| EPS_SCHWARZ_FORCES: ", ri_data%eps_schwarz_forces
2773 : WRITE (UNIT=iw, FMT="(T3, A, T78, I3)") &
2774 48 : "HFX_RI_INFO| Minimum block size", ri_data%min_bsize
2775 : WRITE (UNIT=iw, FMT="(T3, A, T78, I3)") &
2776 48 : "HFX_RI_INFO| MO block size", ri_data%max_bsize_MO
2777 : WRITE (UNIT=iw, FMT="(T3, A, T79, I2)") &
2778 48 : "HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
2779 : END IF
2780 :
2781 108 : END SUBROUTINE hfx_print_ri_info
2782 :
2783 : ! **************************************************************************************************
2784 : !> \brief ...
2785 : !> \param x_data ...
2786 : !> \param hfx_section ...
2787 : !> \param i_rep ...
2788 : ! **************************************************************************************************
2789 1352 : SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep)
2790 : TYPE(hfx_type), POINTER :: x_data
2791 : TYPE(section_vals_type), POINTER :: hfx_section
2792 : INTEGER, INTENT(IN) :: i_rep
2793 :
2794 : INTEGER :: iw
2795 : REAL(dp) :: rc_ang
2796 : TYPE(cp_logger_type), POINTER :: logger
2797 :
2798 1352 : NULLIFY (logger)
2799 1352 : logger => cp_get_default_logger()
2800 :
2801 : iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2802 1352 : extension=".scfLog")
2803 :
2804 1352 : IF (iw > 0) THEN
2805 : WRITE (UNIT=iw, FMT="(/,(T3,A,T61,I20))") &
2806 357 : "HFX_INFO| Replica ID: ", i_rep
2807 :
2808 : WRITE (iw, '(T3,A,T61,F20.10)') &
2809 357 : "HFX_INFO| FRACTION: ", x_data%general_parameter%fraction
2810 575 : SELECT CASE (x_data%potential_parameter%potential_type)
2811 : CASE (do_potential_coulomb)
2812 : WRITE (UNIT=iw, FMT="((T3,A,T74,A))") &
2813 218 : "HFX_INFO| Interaction Potential: ", "COULOMB"
2814 : CASE (do_potential_short)
2815 : WRITE (UNIT=iw, FMT="((T3,A,T71,A))") &
2816 12 : "HFX_INFO| Interaction Potential: ", "SHORTRANGE"
2817 : WRITE (iw, '(T3,A,T61,F20.10)') &
2818 12 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2819 12 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2820 : WRITE (iw, '(T3,A,T61,F20.10)') &
2821 12 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2822 : CASE (do_potential_long)
2823 : WRITE (UNIT=iw, FMT="((T3,A,T72,A))") &
2824 4 : "HFX_INFO| Interaction Potential: ", "LONGRANGE"
2825 : WRITE (iw, '(T3,A,T61,F20.10)') &
2826 4 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2827 : CASE (do_potential_mix_cl)
2828 : WRITE (UNIT=iw, FMT="((T3,A,T75,A))") &
2829 7 : "HFX_INFO| Interaction Potential: ", "MIX_CL"
2830 : WRITE (iw, '(T3,A,T61,F20.10)') &
2831 7 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2832 : WRITE (iw, '(T3,A,T61,F20.10)') &
2833 7 : "HFX_INFO| SCALE_COULOMB: ", x_data%potential_parameter%scale_coulomb
2834 : WRITE (iw, '(T3,A,T61,F20.10)') &
2835 7 : "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2836 : CASE (do_potential_gaussian)
2837 : WRITE (UNIT=iw, FMT="((T3,A,T73,A))") &
2838 0 : "HFX_INFO| Interaction Potential: ", "GAUSSIAN"
2839 : WRITE (iw, '(T3,A,T61,F20.10)') &
2840 0 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2841 : CASE (do_potential_mix_lg)
2842 : WRITE (UNIT=iw, FMT="((T3,A,T75,A))") &
2843 2 : "HFX_INFO| Interaction Potential: ", "MIX_LG"
2844 : WRITE (iw, '(T3,A,T61,F20.10)') &
2845 2 : "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2846 : WRITE (iw, '(T3,A,T61,F20.10)') &
2847 2 : "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2848 : WRITE (iw, '(T3,A,T61,F20.10)') &
2849 2 : "HFX_INFO| SCALE_GAUSSIAN: ", x_data%potential_parameter%scale_gaussian
2850 : CASE (do_potential_id)
2851 : WRITE (UNIT=iw, FMT="((T3,A,T73,A))") &
2852 11 : "HFX_INFO| Interaction Potential: ", "IDENTITY"
2853 : CASE (do_potential_truncated)
2854 : WRITE (UNIT=iw, FMT="((T3,A,T72,A))") &
2855 94 : "HFX_INFO| Interaction Potential: ", "TRUNCATED"
2856 94 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2857 : WRITE (iw, '(T3,A,T61,F20.10)') &
2858 94 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2859 : CASE (do_potential_mix_cl_trunc)
2860 : WRITE (UNIT=iw, FMT="((T3,A,T65,A))") &
2861 9 : "HFX_INFO| Interaction Potential: ", "TRUNCATED MIX_CL"
2862 9 : rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2863 : WRITE (iw, '(T3,A,T61,F20.10)') &
2864 366 : "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2865 : END SELECT
2866 :
2867 : END IF
2868 1352 : IF (x_data%do_hfx_ri) THEN
2869 108 : CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
2870 : ELSE
2871 1244 : CALL hfx_print_std_info(x_data, hfx_section)
2872 : END IF
2873 :
2874 : CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2875 1352 : "HF_INFO")
2876 1352 : END SUBROUTINE hfx_print_info
2877 :
2878 : ! **************************************************************************************************
2879 : !> \brief ...
2880 : !> \param DATA ...
2881 : !> \param memory_usage ...
2882 : ! **************************************************************************************************
2883 32154 : SUBROUTINE dealloc_containers(DATA, memory_usage)
2884 : TYPE(hfx_compression_type) :: data
2885 : INTEGER :: memory_usage
2886 :
2887 : INTEGER :: bin, i
2888 :
2889 64308 : DO bin = 1, SIZE(data%maxval_container)
2890 : CALL hfx_init_container(data%maxval_container(bin), memory_usage, &
2891 32154 : .FALSE.)
2892 64308 : DEALLOCATE (data%maxval_container(bin)%first)
2893 : END DO
2894 32154 : DEALLOCATE (data%maxval_container)
2895 32154 : DEALLOCATE (data%maxval_cache)
2896 :
2897 64308 : DO bin = 1, SIZE(data%integral_containers, 2)
2898 2122164 : DO i = 1, 64
2899 : CALL hfx_init_container(data%integral_containers(i, bin), memory_usage, &
2900 2057856 : .FALSE.)
2901 2090010 : DEALLOCATE (data%integral_containers(i, bin)%first)
2902 : END DO
2903 : END DO
2904 32154 : DEALLOCATE (data%integral_containers)
2905 :
2906 32154 : DEALLOCATE (data%integral_caches)
2907 :
2908 32154 : END SUBROUTINE dealloc_containers
2909 :
2910 : ! **************************************************************************************************
2911 : !> \brief ...
2912 : !> \param DATA ...
2913 : !> \param bin_size ...
2914 : ! **************************************************************************************************
2915 32154 : SUBROUTINE alloc_containers(DATA, bin_size)
2916 : TYPE(hfx_compression_type) :: data
2917 : INTEGER, INTENT(IN) :: bin_size
2918 :
2919 : INTEGER :: bin, i
2920 :
2921 33054312 : ALLOCATE (data%maxval_cache(bin_size))
2922 64308 : DO bin = 1, bin_size
2923 64308 : data%maxval_cache(bin)%element_counter = 1
2924 : END DO
2925 128616 : ALLOCATE (data%maxval_container(bin_size))
2926 64308 : DO bin = 1, bin_size
2927 32990004 : ALLOCATE (data%maxval_container(bin)%first)
2928 : data%maxval_container(bin)%first%prev => NULL()
2929 : data%maxval_container(bin)%first%next => NULL()
2930 32154 : data%maxval_container(bin)%current => data%maxval_container(bin)%first
2931 32957850 : data%maxval_container(bin)%current%data = 0
2932 64308 : data%maxval_container(bin)%element_counter = 1
2933 : END DO
2934 :
2935 2186472 : ALLOCATE (data%integral_containers(64, bin_size))
2936 35112168 : ALLOCATE (data%integral_caches(64, bin_size))
2937 :
2938 64308 : DO bin = 1, bin_size
2939 2122164 : DO i = 1, 64
2940 2057856 : data%integral_caches(i, bin)%element_counter = 1
2941 2109302400 : data%integral_caches(i, bin)%data = 0
2942 2111360256 : ALLOCATE (data%integral_containers(i, bin)%first)
2943 : data%integral_containers(i, bin)%first%prev => NULL()
2944 : data%integral_containers(i, bin)%first%next => NULL()
2945 2057856 : data%integral_containers(i, bin)%current => data%integral_containers(i, bin)%first
2946 2109302400 : data%integral_containers(i, bin)%current%data = 0
2947 2090010 : data%integral_containers(i, bin)%element_counter = 1
2948 : END DO
2949 : END DO
2950 :
2951 32154 : END SUBROUTINE alloc_containers
2952 :
2953 : ! **************************************************************************************************
2954 : !> \brief Compares the non-technical parts of two HFX input section and check whether they are the same
2955 : !> Ignore things that would not change results (MEMORY, LOAD_BALANCE)
2956 : !> \param hfx_section1 ...
2957 : !> \param hfx_section2 ...
2958 : !> \param is_identical ...
2959 : !> \param same_except_frac ...
2960 : !> \return ...
2961 : ! **************************************************************************************************
2962 534 : SUBROUTINE compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
2963 :
2964 : TYPE(section_vals_type), POINTER :: hfx_section1, hfx_section2
2965 : LOGICAL, INTENT(OUT) :: is_identical
2966 : LOGICAL, INTENT(OUT), OPTIONAL :: same_except_frac
2967 :
2968 : CHARACTER(LEN=default_path_length) :: cval1, cval2
2969 : INTEGER :: irep, ival1, ival2, n_rep_hf1, n_rep_hf2
2970 : LOGICAL :: lval1, lval2
2971 : REAL(dp) :: rval1, rval2
2972 : TYPE(section_vals_type), POINTER :: hfx_sub_section1, hfx_sub_section2
2973 :
2974 178 : is_identical = .TRUE.
2975 178 : IF (PRESENT(same_except_frac)) same_except_frac = .FALSE.
2976 :
2977 178 : CALL section_vals_get(hfx_section1, n_repetition=n_rep_hf1)
2978 178 : CALL section_vals_get(hfx_section2, n_repetition=n_rep_hf2)
2979 178 : is_identical = n_rep_hf1 == n_rep_hf2
2980 184 : IF (.NOT. is_identical) RETURN
2981 :
2982 106 : DO irep = 1, n_rep_hf1
2983 56 : CALL section_vals_val_get(hfx_section1, "PW_HFX", l_val=lval1, i_rep_section=irep)
2984 56 : CALL section_vals_val_get(hfx_section2, "PW_HFX", l_val=lval2, i_rep_section=irep)
2985 56 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
2986 :
2987 56 : CALL section_vals_val_get(hfx_section1, "PW_HFX_BLOCKSIZE", i_val=ival1, i_rep_section=irep)
2988 56 : CALL section_vals_val_get(hfx_section2, "PW_HFX_BLOCKSIZE", i_val=ival2, i_rep_section=irep)
2989 56 : IF (ival1 /= ival2) is_identical = .FALSE.
2990 :
2991 56 : CALL section_vals_val_get(hfx_section1, "TREAT_LSD_IN_CORE", l_val=lval1, i_rep_section=irep)
2992 56 : CALL section_vals_val_get(hfx_section2, "TREAT_LSD_IN_CORE", l_val=lval2, i_rep_section=irep)
2993 56 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
2994 :
2995 56 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "INTERACTION_POTENTIAL", i_rep_section=irep)
2996 56 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "INTERACTION_POTENTIAL", i_rep_section=irep)
2997 :
2998 56 : CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
2999 56 : CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3000 56 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3001 :
3002 56 : CALL section_vals_val_get(hfx_sub_section1, "POTENTIAL_TYPE", i_val=ival1, i_rep_section=irep)
3003 56 : CALL section_vals_val_get(hfx_sub_section2, "POTENTIAL_TYPE", i_val=ival2, i_rep_section=irep)
3004 56 : IF (ival1 /= ival2) is_identical = .FALSE.
3005 56 : IF (.NOT. is_identical) RETURN
3006 :
3007 50 : IF (ival1 == do_potential_truncated .OR. ival1 == do_potential_mix_cl_trunc) THEN
3008 6 : CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3009 6 : CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3010 6 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3011 :
3012 6 : CALL section_vals_val_get(hfx_sub_section1, "T_C_G_DATA", c_val=cval1, i_rep_section=irep)
3013 6 : CALL section_vals_val_get(hfx_sub_section2, "T_C_G_DATA", c_val=cval2, i_rep_section=irep)
3014 6 : IF (cval1 /= cval2) is_identical = .FALSE.
3015 : END IF
3016 :
3017 50 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_COULOMB", r_val=rval1, i_rep_section=irep)
3018 50 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_COULOMB", r_val=rval2, i_rep_section=irep)
3019 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3020 :
3021 50 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_GAUSSIAN", r_val=rval1, i_rep_section=irep)
3022 50 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_GAUSSIAN", r_val=rval2, i_rep_section=irep)
3023 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3024 :
3025 50 : CALL section_vals_val_get(hfx_sub_section1, "SCALE_LONGRANGE", r_val=rval1, i_rep_section=irep)
3026 50 : CALL section_vals_val_get(hfx_sub_section2, "SCALE_LONGRANGE", r_val=rval2, i_rep_section=irep)
3027 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3028 :
3029 50 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "PERIODIC", i_rep_section=irep)
3030 50 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "PERIODIC", i_rep_section=irep)
3031 :
3032 50 : CALL section_vals_val_get(hfx_sub_section1, "NUMBER_OF_SHELLS", i_val=ival1, i_rep_section=irep)
3033 50 : CALL section_vals_val_get(hfx_sub_section2, "NUMBER_OF_SHELLS", i_val=ival2, i_rep_section=irep)
3034 50 : IF (ival1 /= ival2) is_identical = .FALSE.
3035 :
3036 50 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "RI", i_rep_section=irep)
3037 50 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "RI", i_rep_section=irep)
3038 :
3039 50 : CALL section_vals_val_get(hfx_sub_section1, "_SECTION_PARAMETERS_", l_val=lval1, i_rep_section=irep)
3040 50 : CALL section_vals_val_get(hfx_sub_section2, "_SECTION_PARAMETERS_", l_val=lval2, i_rep_section=irep)
3041 50 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3042 :
3043 50 : CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3044 50 : CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3045 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3046 :
3047 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_EIGVAL", r_val=rval1, i_rep_section=irep)
3048 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_EIGVAL", r_val=rval2, i_rep_section=irep)
3049 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3050 :
3051 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER", r_val=rval1, i_rep_section=irep)
3052 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER", r_val=rval2, i_rep_section=irep)
3053 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3054 :
3055 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_2C", r_val=rval1, i_rep_section=irep)
3056 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_2C", r_val=rval2, i_rep_section=irep)
3057 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3058 :
3059 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_MO", r_val=rval1, i_rep_section=irep)
3060 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_MO", r_val=rval2, i_rep_section=irep)
3061 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3062 :
3063 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_PGF_ORB", r_val=rval1, i_rep_section=irep)
3064 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_PGF_ORB", r_val=rval2, i_rep_section=irep)
3065 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3066 :
3067 50 : CALL section_vals_val_get(hfx_sub_section1, "MAX_BLOCK_SIZE_MO", i_val=ival1, i_rep_section=irep)
3068 50 : CALL section_vals_val_get(hfx_sub_section2, "MAX_BLOCK_SIZE_MO", i_val=ival2, i_rep_section=irep)
3069 50 : IF (ival1 /= ival2) is_identical = .FALSE.
3070 :
3071 50 : CALL section_vals_val_get(hfx_sub_section1, "MIN_BLOCK_SIZE", i_val=ival1, i_rep_section=irep)
3072 50 : CALL section_vals_val_get(hfx_sub_section2, "MIN_BLOCK_SIZE", i_val=ival2, i_rep_section=irep)
3073 50 : IF (ival1 /= ival2) is_identical = .FALSE.
3074 :
3075 50 : CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3076 50 : CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3077 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3078 :
3079 50 : CALL section_vals_val_get(hfx_sub_section1, "RI_FLAVOR", i_val=ival1, i_rep_section=irep)
3080 50 : CALL section_vals_val_get(hfx_sub_section2, "RI_FLAVOR", i_val=ival2, i_rep_section=irep)
3081 50 : IF (ival1 /= ival2) is_identical = .FALSE.
3082 :
3083 50 : CALL section_vals_val_get(hfx_sub_section1, "RI_METRIC", i_val=ival1, i_rep_section=irep)
3084 50 : CALL section_vals_val_get(hfx_sub_section2, "RI_METRIC", i_val=ival2, i_rep_section=irep)
3085 50 : IF (ival1 /= ival2) is_identical = .FALSE.
3086 :
3087 50 : hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "SCREENING", i_rep_section=irep)
3088 50 : hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "SCREENING", i_rep_section=irep)
3089 :
3090 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ", r_val=rval1, i_rep_section=irep)
3091 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ", r_val=rval2, i_rep_section=irep)
3092 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3093 :
3094 50 : CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ_FORCES", r_val=rval1, i_rep_section=irep)
3095 50 : CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ_FORCES", r_val=rval2, i_rep_section=irep)
3096 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3097 :
3098 50 : CALL section_vals_val_get(hfx_sub_section1, "P_SCREEN_CORRECTION_FACTOR", r_val=rval1, i_rep_section=irep)
3099 50 : CALL section_vals_val_get(hfx_sub_section2, "P_SCREEN_CORRECTION_FACTOR", r_val=rval2, i_rep_section=irep)
3100 50 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3101 :
3102 50 : CALL section_vals_val_get(hfx_sub_section1, "SCREEN_ON_INITIAL_P", l_val=lval1, i_rep_section=irep)
3103 50 : CALL section_vals_val_get(hfx_sub_section2, "SCREEN_ON_INITIAL_P", l_val=lval2, i_rep_section=irep)
3104 50 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3105 :
3106 50 : CALL section_vals_val_get(hfx_sub_section1, "SCREEN_P_FORCES", l_val=lval1, i_rep_section=irep)
3107 50 : CALL section_vals_val_get(hfx_sub_section2, "SCREEN_P_FORCES", l_val=lval2, i_rep_section=irep)
3108 1380 : IF (lval1 .NEQV. lval2) is_identical = .FALSE.
3109 :
3110 : END DO
3111 :
3112 : !Test of the fraction
3113 50 : IF (is_identical) THEN
3114 92 : DO irep = 1, n_rep_hf1
3115 46 : CALL section_vals_val_get(hfx_section1, "FRACTION", r_val=rval1, i_rep_section=irep)
3116 46 : CALL section_vals_val_get(hfx_section2, "FRACTION", r_val=rval2, i_rep_section=irep)
3117 92 : IF (ABS(rval1 - rval2) > EPSILON(1.0_dp)) is_identical = .FALSE.
3118 : END DO
3119 :
3120 46 : IF (PRESENT(same_except_frac)) THEN
3121 34 : IF (.NOT. is_identical) same_except_frac = .TRUE.
3122 : END IF
3123 : END IF
3124 :
3125 : END SUBROUTINE compare_hfx_sections
3126 :
3127 0 : END MODULE hfx_types
3128 :
|
