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hfx_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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! **************************************************************************************************
15MODULE 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_files, ONLY: close_file,&
33 file_exists,&
34 open_file
35 USE cp_log_handling, ONLY: cp_get_default_logger,&
36 cp_logger_type
37 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
38 cp_print_key_unit_nr
39 USE cp_units, ONLY: cp_unit_from_cp2k
40 USE dbcsr_api, ONLY: dbcsr_release,&
41 dbcsr_type
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: libint_potential_type
63 USE libint_wrapper, ONLY: &
64 cp_libint_cleanup_eri, cp_libint_cleanup_eri1, cp_libint_init_eri, cp_libint_init_eri1, &
65 cp_libint_set_contrdepth, cp_libint_static_cleanup, cp_libint_static_init, cp_libint_t, &
66 prim_data_f_size
67 USE machine, ONLY: m_chdir,&
68 m_getcwd
69 USE mathlib, ONLY: erfc_cutoff
70 USE message_passing, ONLY: mp_cart_type,&
71 mp_para_env_type
72 USE orbital_pointers, ONLY: nco,&
73 ncoset,&
74 nso
75 USE particle_methods, ONLY: get_particle_set
76 USE particle_types, ONLY: particle_type
77 USE qs_integral_utils, ONLY: basis_set_list_setup
78 USE qs_kind_types, ONLY: get_qs_kind,&
79 get_qs_kind_set,&
80 qs_kind_type
81 USE qs_tensors_types, ONLY: &
82 create_2c_tensor, create_3c_tensor, create_tensor_batches, default_block_size, &
83 distribution_3d_create, distribution_3d_destroy, distribution_3d_type, pgf_block_sizes, &
84 split_block_sizes
85 USE string_utilities, ONLY: compress
86 USE t_c_g0, ONLY: free_c0
87
88!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
89
90#include "./base/base_uses.f90"
91
92 IMPLICIT NONE
93 PRIVATE
94 PUBLIC :: hfx_type, hfx_create, hfx_release, &
95 hfx_set_distr_energy, &
96 hfx_set_distr_forces, &
97 hfx_cell_type, hfx_distribution, &
98 hfx_potential_type, hfx_screening_type, &
99 hfx_memory_type, hfx_load_balance_type, hfx_general_type, &
100 hfx_container_type, hfx_cache_type, &
101 hfx_basis_type, parse_memory_section, &
102 hfx_init_container, &
103 hfx_basis_info_type, hfx_screen_coeff_type, &
104 hfx_reset_memory_usage_counter, pair_list_type, pair_list_element_type, &
105 pair_set_list_type, hfx_p_kind, hfx_2d_map, hfx_pgf_list, &
106 hfx_pgf_product_list, hfx_block_range_type, &
107 alloc_containers, dealloc_containers, hfx_task_list_type, init_t_c_g0_lmax, &
108 hfx_create_neighbor_cells, hfx_create_basis_types, hfx_release_basis_types, &
109 hfx_ri_type, hfx_compression_type, block_ind_type, hfx_ri_init, hfx_ri_release, &
110 compare_hfx_sections
111
112#define CACHE_SIZE 1024
113#define BITS_MAX_VAL 6
114
115 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_types'
116 INTEGER, PARAMETER, PUBLIC :: max_atom_block = 32
117 INTEGER, PARAMETER, PUBLIC :: max_images = 27
118 REAL(dp), PARAMETER, PUBLIC :: log_zero = -1000.0_dp
119 REAL(dp), PARAMETER, PUBLIC :: powell_min_log = -20.0_dp
120 REAL(kind=dp), DIMENSION(0:10), &
121 PARAMETER, PUBLIC :: mul_fact = (/1.0_dp, &
122 1.1781_dp, &
123 1.3333_dp, &
124 1.4726_dp, &
125 1.6000_dp, &
126 1.7181_dp, &
127 1.8286_dp, &
128 1.9328_dp, &
129 2.0317_dp, &
130 2.1261_dp, &
131 2.2165_dp/)
132
133 INTEGER, SAVE :: init_t_c_g0_lmax = -1
134
135!***
136
137! **************************************************************************************************
138 TYPE hfx_potential_type
139 INTEGER :: potential_type = do_potential_coulomb !! 1/r/ erfc(wr)/r ...
140 REAL(dp) :: omega = 0.0_dp !! w
141 REAL(dp) :: scale_coulomb = 0.0_dp !! scaling factor for mixed potential
142 REAL(dp) :: scale_longrange = 0.0_dp !! scaling factor for mixed potential
143 REAL(dp) :: scale_gaussian = 0.0_dp!! scaling factor for mixed potential
144 REAL(dp) :: cutoff_radius = 0.0_dp!! cutoff radius if cutoff potential in use
145 CHARACTER(default_path_length) :: filename = ""
146 END TYPE
147
148! **************************************************************************************************
149 TYPE hfx_screening_type
150 REAL(dp) :: eps_schwarz = 0.0_dp !! threshold
151 REAL(dp) :: eps_schwarz_forces = 0.0_dp !! threshold
152 LOGICAL :: do_p_screening_forces = .false. !! screen on P^2 ?
153 LOGICAL :: do_initial_p_screening = .false. !! screen on initial guess?
154 END TYPE
155
156! **************************************************************************************************
157 TYPE hfx_memory_type
158 INTEGER :: max_memory = 0 !! user def max memory MiB
159 INTEGER(int_8) :: max_compression_counter = 0_int_8 !! corresponding number of reals
160 INTEGER(int_8) :: final_comp_counter_energy = 0_int_8
161 LOGICAL :: do_all_on_the_fly = .false. !! max mem == 0 ?
162 REAL(dp) :: eps_storage_scaling = 0.0_dp
163 INTEGER :: cache_size = 0
164 INTEGER :: bits_max_val = 0
165 INTEGER :: actual_memory_usage = 0
166 INTEGER :: actual_memory_usage_disk = 0
167 INTEGER(int_8) :: max_compression_counter_disk = 0_int_8
168 LOGICAL :: do_disk_storage = .false.
169 CHARACTER(len=default_path_length) :: storage_location = ""
170 INTEGER(int_8) :: ram_counter = 0_int_8
171 INTEGER(int_8) :: ram_counter_forces = 0_int_8
172 INTEGER(int_8) :: size_p_screen = 0_int_8
173 LOGICAL :: treat_forces_in_core = .false.
174 LOGICAL :: recalc_forces = .false.
175 END TYPE
176
177! **************************************************************************************************
178 TYPE hfx_periodic_type
179 INTEGER :: number_of_shells = -1 !! number of periodic image cells
180 LOGICAL :: do_periodic = .false. !! periodic ?
181 INTEGER :: perd(3) = -1 !! x,xy,xyz,...
182 INTEGER :: mode = -1
183 REAL(dp) :: r_max_stress = 0.0_dp
184 INTEGER :: number_of_shells_from_input = 0
185 END TYPE
186
187! **************************************************************************************************
188 TYPE hfx_load_balance_type
189 INTEGER :: nbins = 0
190 INTEGER :: block_size = 0
191 INTEGER :: nblocks = 0
192 LOGICAL :: rtp_redistribute = .false.
193 LOGICAL :: blocks_initialized = .false.
194 LOGICAL :: do_randomize = .false.
195 END TYPE
196
197! **************************************************************************************************
198 TYPE hfx_general_type
199 REAL(dp) :: fraction = 0.0_dp !! for hybrids
200 LOGICAL :: treat_lsd_in_core = .false.
201 END TYPE
202
203! **************************************************************************************************
204 TYPE hfx_cell_type
205 REAL(dp) :: cell(3) = 0.0_dp
206 REAL(dp) :: cell_r(3) = 0.0_dp
207 END TYPE
208
209! **************************************************************************************************
210 TYPE hfx_distribution
211 INTEGER(int_8) :: istart = 0_int_8
212 INTEGER(int_8) :: number_of_atom_quartets = 0_int_8
213 INTEGER(int_8) :: cost = 0_int_8
214 REAL(kind=dp) :: time_first_scf = 0.0_dp
215 REAL(kind=dp) :: time_other_scf = 0.0_dp
216 REAL(kind=dp) :: time_forces = 0.0_dp
217 INTEGER(int_8) :: ram_counter = 0_int_8
218 END TYPE
219
220! **************************************************************************************************
221 TYPE pair_list_element_type
222 INTEGER, DIMENSION(2) :: pair = 0
223 INTEGER, DIMENSION(2) :: set_bounds = 0
224 INTEGER, DIMENSION(2) :: kind_pair = 0
225 REAL(kind=dp) :: r1(3) = 0.0_dp, r2(3) = 0.0_dp
226 REAL(kind=dp) :: dist2 = 0.0_dp
227 END TYPE
228
229 ! **************************************************************************************************
230 TYPE pair_set_list_type
231 INTEGER, DIMENSION(2) :: pair = 0
232 END TYPE
233
234! **************************************************************************************************
235 TYPE pair_list_type
236 TYPE(pair_list_element_type), DIMENSION(max_atom_block**2) :: elements = pair_list_element_type()
237 INTEGER :: n_element = 0
238 END TYPE pair_list_type
239
240! **************************************************************************************************
241 TYPE hfx_cache_type
242 INTEGER(int_8), DIMENSION(CACHE_SIZE) :: data = 0_int_8
243 INTEGER :: element_counter = 0
244 END TYPE
245
246! **************************************************************************************************
247 TYPE hfx_container_node
248 TYPE(hfx_container_node), POINTER :: next => null(), prev => null()
249 INTEGER(int_8), DIMENSION(CACHE_SIZE) :: data = 0_int_8
250 END TYPE
251
252! **************************************************************************************************
253 TYPE hfx_container_type
254 TYPE(hfx_container_node), POINTER :: first => null(), current => null()
255 INTEGER :: element_counter = 0
256 INTEGER(int_8) :: file_counter = 0
257 CHARACTER(LEN=5) :: desc = ""
258 INTEGER :: unit = -1
259 CHARACTER(default_path_length) :: filename = ""
260 END TYPE
261
262! **************************************************************************************************
263 TYPE hfx_basis_type
264 INTEGER, DIMENSION(:), POINTER :: lmax => null()
265 INTEGER, DIMENSION(:), POINTER :: lmin => null()
266 INTEGER, DIMENSION(:), POINTER :: npgf => null()
267 INTEGER :: nset = 0
268 REAL(dp), DIMENSION(:, :), POINTER :: zet => null()
269 INTEGER, DIMENSION(:), POINTER :: nsgf => null()
270 INTEGER, DIMENSION(:, :), POINTER :: first_sgf => null()
271 REAL(dp), DIMENSION(:, :), POINTER :: sphi => null()
272 INTEGER :: nsgf_total = 0
273 INTEGER, DIMENSION(:, :), POINTER :: nl => null()
274 INTEGER, DIMENSION(:, :), POINTER :: nsgfl => null()
275 INTEGER, DIMENSION(:), POINTER :: nshell => null()
276 REAL(dp), DIMENSION(:, :, :, :), POINTER &
277 :: sphi_ext => null()
278 REAL(dp), DIMENSION(:), POINTER :: set_radius => null()
279 REAL(dp), DIMENSION(:, :), POINTER :: pgf_radius => null()
280 REAL(dp) :: kind_radius = 0.0_dp
281 END TYPE
282
283! **************************************************************************************************
284 TYPE hfx_basis_info_type
285 INTEGER :: max_set = 0
286 INTEGER :: max_sgf = 0
287 INTEGER :: max_am = 0
288 END TYPE
289
290! **************************************************************************************************
291 TYPE hfx_screen_coeff_type
292 REAL(dp) :: x(2) = 0.0_dp
293 END TYPE
294
295! **************************************************************************************************
296 TYPE hfx_p_kind
297 REAL(dp), DIMENSION(:, :, :, :), POINTER :: p_kind => null()
298 END TYPE
299
300! **************************************************************************************************
301 TYPE hfx_2d_map
302 INTEGER, DIMENSION(:), POINTER :: iatom_list => null()
303 INTEGER, DIMENSION(:), POINTER :: jatom_list => null()
304 END TYPE
305
306! **************************************************************************************************
307 TYPE hfx_pgf_image
308 REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp
309 REAL(dp) :: rab2 = 0.0_dp
310 REAL(dp) :: s1234 = 0.0_dp
311 REAL(dp) :: p(3) = 0.0_dp
312 REAL(dp) :: r = 0.0_dp
313 REAL(dp) :: pgf_max = 0.0_dp
314 REAL(dp), DIMENSION(3) :: bcell = 0.0_dp
315 END TYPE
316
317! **************************************************************************************************
318 TYPE hfx_pgf_list
319 TYPE(hfx_pgf_image), DIMENSION(:), POINTER &
320 :: image_list => null()
321 INTEGER :: nimages = 0
322 REAL(dp) :: zetapzetb = 0.0_dp
323 REAL(dp) :: zetainv = 0.0_dp
324 REAL(dp) :: zeta = 0.0_dp, zetb = 0.0_dp
325 INTEGER :: ipgf = 0, jpgf = 0
326 END TYPE
327
328! **************************************************************************************************
329 TYPE hfx_pgf_product_list
330 REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp, rc(3) = 0.0_dp, rd(3) = 0.0_dp
331 REAL(dp) :: zetapetainv = 0.0_dp
332 REAL(dp) :: rho = 0.0_dp, rhoinv = 0.0_dp
333 REAL(dp) :: p(3) = 0.0_dp, q(3) = 0.0_dp, w(3) = 0.0_dp
334 REAL(dp) :: ab(3) = 0.0_dp, cd(3) = 0.0_dp
335 REAL(dp) :: fm(prim_data_f_size) = 0.0_dp
336 END TYPE
337
338! **************************************************************************************************
339 TYPE hfx_block_range_type
340 INTEGER :: istart = 0, iend = 0
341 INTEGER(int_8) :: cost = 0_int_8
342 END TYPE
343
344! **************************************************************************************************
345 TYPE hfx_task_list_type
346 INTEGER :: thread_id = 0
347 INTEGER :: bin_id = 0
348 INTEGER(int_8) :: cost = 0_int_8
349 END TYPE
350
351 TYPE :: hfx_compression_type
352 TYPE(hfx_container_type), DIMENSION(:), &
353 POINTER :: maxval_container => null()
354 TYPE(hfx_cache_type), DIMENSION(:), &
355 POINTER :: maxval_cache => null()
356 TYPE(hfx_container_type), DIMENSION(:, :), &
357 POINTER :: integral_containers => null()
358 TYPE(hfx_cache_type), DIMENSION(:, :), &
359 POINTER :: integral_caches => null()
360 TYPE(hfx_container_type), POINTER :: maxval_container_disk => null()
361 TYPE(hfx_cache_type) :: maxval_cache_disk = hfx_cache_type()
362 TYPE(hfx_cache_type) :: integral_caches_disk(64) = hfx_cache_type()
363 TYPE(hfx_container_type), POINTER, &
364 DIMENSION(:) :: integral_containers_disk => null()
365 END TYPE
366
367 TYPE :: block_ind_type
368 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind
369 END TYPE
370
371 TYPE hfx_ri_type
372 ! input parameters (see input_cp2k_hfx)
373 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, &
374 eps_lanczos = 0.0_dp, eps_pgf_orb = 0.0_dp, eps_eigval = 0.0_dp, kp_ri_range = 0.0_dp, &
375 kp_image_range = 0.0_dp, kp_bump_rad = 0.0_dp
376 INTEGER :: t2c_sqrt_order = 0, max_iter_lanczos = 0, flavor = 0, unit_nr_dbcsr = -1, unit_nr = -1, &
377 min_bsize = 0, max_bsize_mo = 0, t2c_method = 0, nelectron_total = 0, input_flavor = 0, &
378 ncell_ri = 0, nimg = 0, kp_stack_size = 0, nimg_nze = 0
379 LOGICAL :: check_2c_inv = .false., calc_condnum = .false.
380
381 TYPE(libint_potential_type) :: ri_metric = libint_potential_type()
382
383 ! input parameters from hfx
384 TYPE(libint_potential_type) :: hfx_pot = libint_potential_type() ! interaction potential
385 REAL(kind=dp) :: eps_schwarz = 0.0_dp ! integral screening threshold
386 REAL(kind=dp) :: eps_schwarz_forces = 0.0_dp ! integral derivatives screening threshold
387
388 LOGICAL :: same_op = .false. ! whether RI operator is same as HF potential
389
390 ! default process grid used for 3c tensors
391 TYPE(dbt_pgrid_type), POINTER :: pgrid => null()
392 TYPE(dbt_pgrid_type), POINTER :: pgrid_2d => null()
393
394 ! distributions for (RI | AO AO) 3c integral tensor (non split)
395 TYPE(distribution_3d_type) :: dist_3d = distribution_3d_type()
396 TYPE(dbt_distribution_type) :: dist
397
398 ! block sizes for RI and AO tensor dimensions (split)
399 INTEGER, DIMENSION(:), ALLOCATABLE :: bsizes_ri, bsizes_ao, bsizes_ri_split, bsizes_ao_split, &
400 bsizes_ri_fit, bsizes_ao_fit
401
402 ! KP RI-HFX basis info
403 INTEGER, DIMENSION(:), ALLOCATABLE :: img_to_ri_cell, present_images, idx_to_img, img_to_idx, &
404 ri_cell_to_img
405
406 ! KP RI-HFX cost information for a given atom pair i,j at a given cell b
407 REAL(dp), DIMENSION(:, :, :), ALLOCATABLE :: kp_cost
408
409 ! KP distribution of iatom (of i,j atom pairs) to subgroups
410 TYPE(cp_1d_logical_p_type), DIMENSION(:), ALLOCATABLE :: iatom_to_subgroup
411
412 ! KP 3c tensors replicated on the subgroups
413 TYPE(dbt_type), DIMENSION(:), ALLOCATABLE :: kp_t_3c_int
414
415 ! Note: changed static DIMENSION(1,1) of dbt_type to allocatables as workaround for gfortran 8.3.0,
416 ! with static dimension gfortran gets stuck during compilation
417
418 ! 2c tensors in (AO | AO) format
419 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: rho_ao_t, ks_t
420
421 ! 2c tensors in (RI | RI) format for forces
422 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_inv
423 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_pot
424
425 ! 2c tensor in matrix format for K-points RI-HFX
426 TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: kp_mat_2c_pot
427
428 ! 2c tensor in (RI | RI) format for contraction
429 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_int
430
431 ! 3c integral tensor in (AO RI | AO) format for contraction
432 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_1
433 TYPE(block_ind_type), DIMENSION(:, :), ALLOCATABLE :: blk_indices
434 TYPE(dbt_pgrid_type), POINTER :: pgrid_1 => null()
435
436 ! 3c integral tensor in ( AO | RI AO) (MO) or (AO RI | AO) (RHO) format for contraction
437 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_2
438 TYPE(dbt_pgrid_type), POINTER :: pgrid_2 => null()
439
440 ! 3c integral tensor in ( RI | AO AO ) format for contraction
441 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_3
442
443 ! 3c integral tensor in (RI | MO AO ) format for contraction
444 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_int_mo
445 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ri
446 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ks
447 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ks_copy
448
449 ! optional: sections for output handling
450 ! alternatively set unit_nr_dbcsr (for logging tensor operations) and unit_nr (for general
451 ! output) directly
452 TYPE(section_vals_type), POINTER :: ri_section => null(), hfx_section => null()
453
454 ! types of primary and auxiliary basis
455 CHARACTER(len=default_string_length) :: orb_basis_type = "", ri_basis_type = ""
456
457 ! memory reduction factor
458 INTEGER :: n_mem_input = 0, n_mem = 0, n_mem_ri = 0, n_mem_flavor_switch = 0
459
460 ! offsets for memory batches
461 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem_block, ends_array_mem_block
462 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem, ends_array_mem
463
464 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_ri_mem_block, ends_array_ri_mem_block
465 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_ri_mem, ends_array_ri_mem
466
467 INTEGER(int_8) :: dbcsr_nflop = 0_int_8
468 REAL(dp) :: dbcsr_time = 0.0_dp
469 INTEGER :: num_pe = 0
470 TYPE(hfx_compression_type), DIMENSION(:, :), ALLOCATABLE :: store_3c
471
472 END TYPE
473
474! **************************************************************************************************
475!> \brief stores some data used in construction of Kohn-Sham matrix
476!> \param potential_parameter stores information on the potential (1/r, erfc(wr)/r
477!> \param screening_parameter stores screening infos such as epsilon
478!> \param memory_parameter stores infos on memory used for in-core calculations
479!> \param periodic_parameter stores information on how to apply pbc
480!> \param load_balance_parameter contains infos for Monte Carlo simulated annealing
481!> \param general_paramter at the moment stores the fraction of HF amount to be included
482!> \param maxval_container stores the maxvals in compressed form
483!> \param maxval_cache cache for maxvals in decompressed form
484!> \param integral_containers 64 containers for compressed integrals
485!> \param integral_caches 64 caches for decompressed integrals
486!> \param neighbor_cells manages handling of periodic cells
487!> \param distribution_energy stores information on parallelization of energy
488!> \param distribution_forces stores information on parallelization of forces
489!> \param initial_p stores the initial guess if requested
490!> \param is_assoc_atomic_block reflects KS sparsity
491!> \param number_of_p_entries Size of P matrix
492!> \param n_rep_hf Number of HFX replicas
493!> \param b_first_load_balance_x flag to indicate if it is enough just to update
494!> the distribution of the integrals
495!> \param full_ks_x full ks matrices
496!> \param lib libint type for eris
497!> \param basis_info contains information for basis sets
498!> \param screen_funct_coeffs_pgf pgf based near field screening coefficients
499!> \param pair_dist_radii_pgf pgf based radii coefficients of pair distributions
500!> \param screen_funct_coeffs_set set based near field screening coefficients
501!> \param screen_funct_coeffs_kind kind based near field screening coefficients
502!> \param screen_funct_is_initialized flag that indicates if the coefficients
503!> have already been fitted
504!> \par History
505!> 11.2006 created [Manuel Guidon]
506!> 02.2009 completely rewritten due to new screening
507!> \author Manuel Guidon
508! **************************************************************************************************
509 TYPE hfx_type
510 TYPE(hfx_potential_type) :: potential_parameter = hfx_potential_type()
511 TYPE(hfx_screening_type) :: screening_parameter = hfx_screening_type()
512 TYPE(hfx_memory_type) :: memory_parameter = hfx_memory_type()
513 TYPE(hfx_periodic_type) :: periodic_parameter = hfx_periodic_type()
514 TYPE(hfx_load_balance_type) :: load_balance_parameter = hfx_load_balance_type()
515 TYPE(hfx_general_type) :: general_parameter = hfx_general_type()
516
517 TYPE(hfx_compression_type) :: store_ints = hfx_compression_type()
518 TYPE(hfx_compression_type) :: store_forces = hfx_compression_type()
519
520 TYPE(hfx_cell_type), DIMENSION(:), &
521 POINTER :: neighbor_cells => null()
522 TYPE(hfx_distribution), DIMENSION(:), &
523 POINTER :: distribution_energy => null()
524 TYPE(hfx_distribution), DIMENSION(:), &
525 POINTER :: distribution_forces => null()
526 INTEGER, DIMENSION(:, :), POINTER :: is_assoc_atomic_block => null()
527 INTEGER :: number_of_p_entries = 0
528 TYPE(hfx_basis_type), DIMENSION(:), &
529 POINTER :: basis_parameter => null()
530 INTEGER :: n_rep_hf = 0
531 LOGICAL :: b_first_load_balance_energy = .false., &
532 b_first_load_balance_forces = .false.
533 REAL(dp), DIMENSION(:, :), POINTER :: full_ks_alpha => null()
534 REAL(dp), DIMENSION(:, :), POINTER :: full_ks_beta => null()
535 TYPE(cp_libint_t) :: lib
536 TYPE(hfx_basis_info_type) :: basis_info = hfx_basis_info_type()
537 TYPE(hfx_screen_coeff_type), &
538 DIMENSION(:, :, :, :, :, :), POINTER :: screen_funct_coeffs_pgf => null(), &
539 pair_dist_radii_pgf => null()
540 TYPE(hfx_screen_coeff_type), &
541 DIMENSION(:, :, :, :), POINTER :: screen_funct_coeffs_set => null()
542 TYPE(hfx_screen_coeff_type), &
543 DIMENSION(:, :), POINTER :: screen_funct_coeffs_kind => null()
544 LOGICAL :: screen_funct_is_initialized = .false.
545 TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p => null()
546 TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p_forces => null()
547 INTEGER, DIMENSION(:), POINTER :: map_atom_to_kind_atom => null()
548 TYPE(hfx_2d_map), DIMENSION(:), POINTER :: map_atoms_to_cpus => null()
549 INTEGER, DIMENSION(:, :), POINTER :: atomic_block_offset => null()
550 INTEGER, DIMENSION(:, :, :, :), POINTER :: set_offset => null()
551 INTEGER, DIMENSION(:), POINTER :: block_offset => null()
552 TYPE(hfx_block_range_type), DIMENSION(:), &
553 POINTER :: blocks => null()
554 TYPE(hfx_task_list_type), DIMENSION(:), &
555 POINTER :: task_list => null()
556 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom => null(), pmax_atom_forces => null()
557 TYPE(cp_libint_t) :: lib_deriv
558 REAL(dp), DIMENSION(:, :), POINTER :: pmax_block => null()
559 LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list => null()
560 LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list_forces => null()
561 LOGICAL :: do_hfx_ri = .false.
562 TYPE(hfx_ri_type), POINTER :: ri_data => null()
563 END TYPE hfx_type
564
565CONTAINS
566
567! **************************************************************************************************
568!> \brief - This routine allocates and initializes all types in hfx_data
569!> \param x_data contains all relevant data structures for hfx runs
570!> \param para_env ...
571!> \param hfx_section input section
572!> \param atomic_kind_set ...
573!> \param qs_kind_set ...
574!> \param particle_set ...
575!> \param dft_control ...
576!> \param cell ...
577!> \param orb_basis ...
578!> \param ri_basis ...
579!> \param nelectron_total ...
580!> \param nkp_grid ...
581!> \par History
582!> 09.2007 created [Manuel Guidon]
583!> 01.2024 pushed basis set decision outside of routine, keeps default as
584!> orb_basis = "ORB" and ri_basis = "AUX_FIT"
585!> No more ADMM references!
586!> \author Manuel Guidon
587!> \note
588!> - All POINTERS and ALLOCATABLES are allocated, even if their size is
589!> unknown at invocation time
590! **************************************************************************************************
591 SUBROUTINE hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, &
592 particle_set, dft_control, cell, orb_basis, ri_basis, &
593 nelectron_total, nkp_grid)
594 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
595 TYPE(mp_para_env_type) :: para_env
596 TYPE(section_vals_type), POINTER :: hfx_section
597 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
598 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
599 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
600 TYPE(dft_control_type), POINTER :: dft_control
601 TYPE(cell_type), POINTER :: cell
602 CHARACTER(LEN=*), OPTIONAL :: orb_basis, ri_basis
603 INTEGER, OPTIONAL :: nelectron_total
604 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
605
606 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_create'
607
608 CHARACTER(LEN=512) :: error_msg
609 CHARACTER(LEN=default_path_length) :: char_val
610 CHARACTER(LEN=default_string_length) :: orb_basis_type, ri_basis_type
611 INTEGER :: handle, i, i_thread, iatom, ikind, int_val, irep, jkind, max_set, n_rep_hf, &
612 n_threads, natom, natom_a, natom_b, nkind, nseta, nsetb, pbc_shells, storage_id
613 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom2kind, kind_of
614 LOGICAL :: do_ri, explicit, logic_val
615 REAL(dp) :: real_val
616 TYPE(hfx_type), POINTER :: actual_x_data
617 TYPE(section_vals_type), POINTER :: hf_pbc_section, hf_sub_section, &
618 hfx_ri_section
619
620 CALL timeset(routinen, handle)
621
622 CALL cite_reference(guidon2008)
623 CALL cite_reference(guidon2009)
624
625 natom = SIZE(particle_set)
626
627 !! There might be 2 hf sections
628 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
629 n_threads = 1
630!$ n_threads = omp_get_max_threads()
631
632 CALL section_vals_val_get(hfx_section, "RI%_SECTION_PARAMETERS_", l_val=do_ri)
633 IF (do_ri) n_threads = 1 ! RI implementation does not use threads
634
635 IF (PRESENT(orb_basis)) THEN
636 orb_basis_type = orb_basis
637 ELSE
638 orb_basis_type = "ORB"
639 END IF
640 IF (PRESENT(ri_basis)) THEN
641 ri_basis_type = ri_basis
642 ELSE
643 ri_basis_type = "RI_HFX"
644 END IF
645
646 ALLOCATE (x_data(n_rep_hf, n_threads))
647 DO i_thread = 1, n_threads
648 DO irep = 1, n_rep_hf
649 actual_x_data => x_data(irep, i_thread)
650 !! Get data from input file
651 !!
652 !! GENERAL params
653 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=real_val, i_rep_section=irep)
654 actual_x_data%general_parameter%fraction = real_val
655 actual_x_data%n_rep_hf = n_rep_hf
656
657 NULLIFY (actual_x_data%map_atoms_to_cpus)
658
659 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=logic_val, i_rep_section=irep)
660 actual_x_data%general_parameter%treat_lsd_in_core = logic_val
661
662 hfx_ri_section => section_vals_get_subs_vals(hfx_section, "RI")
663 CALL section_vals_val_get(hfx_ri_section, "_SECTION_PARAMETERS_", l_val=actual_x_data%do_hfx_ri)
664
665 !! MEMORY section
666 hf_sub_section => section_vals_get_subs_vals(hfx_section, "MEMORY", i_rep_section=irep)
667 CALL parse_memory_section(actual_x_data%memory_parameter, hf_sub_section, storage_id, i_thread, &
668 n_threads, para_env, irep, skip_disk=.false., skip_in_core_forces=.false.)
669
670 !! PERIODIC section
671 hf_sub_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
672 CALL section_vals_val_get(hf_sub_section, "NUMBER_OF_SHELLS", i_val=int_val)
673 actual_x_data%periodic_parameter%number_of_shells = int_val
674 actual_x_data%periodic_parameter%mode = int_val
675 CALL get_cell(cell=cell, periodic=actual_x_data%periodic_parameter%perd)
676 IF (sum(actual_x_data%periodic_parameter%perd) == 0) THEN
677 actual_x_data%periodic_parameter%do_periodic = .false.
678 ELSE
679 actual_x_data%periodic_parameter%do_periodic = .true.
680 END IF
681
682 !! SCREENING section
683 hf_sub_section => section_vals_get_subs_vals(hfx_section, "SCREENING", i_rep_section=irep)
684 CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ", r_val=real_val)
685 actual_x_data%screening_parameter%eps_schwarz = real_val
686 CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ_FORCES", r_val=real_val, explicit=explicit)
687 IF (explicit) THEN
688 actual_x_data%screening_parameter%eps_schwarz_forces = real_val
689 ELSE
690 actual_x_data%screening_parameter%eps_schwarz_forces = &
691 100._dp*actual_x_data%screening_parameter%eps_schwarz
692 END IF
693 CALL section_vals_val_get(hf_sub_section, "SCREEN_P_FORCES", l_val=logic_val)
694 actual_x_data%screening_parameter%do_p_screening_forces = logic_val
695 CALL section_vals_val_get(hf_sub_section, "SCREEN_ON_INITIAL_P", l_val=logic_val)
696 actual_x_data%screening_parameter%do_initial_p_screening = logic_val
697 actual_x_data%screen_funct_is_initialized = .false.
698
699 !! INTERACTION_POTENTIAL section
700 hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
701 CALL section_vals_val_get(hf_sub_section, "POTENTIAL_TYPE", i_val=int_val)
702 actual_x_data%potential_parameter%potential_type = int_val
703 CALL section_vals_val_get(hf_sub_section, "OMEGA", r_val=real_val)
704 actual_x_data%potential_parameter%omega = real_val
705 CALL section_vals_val_get(hf_sub_section, "SCALE_COULOMB", r_val=real_val)
706 actual_x_data%potential_parameter%scale_coulomb = real_val
707 CALL section_vals_val_get(hf_sub_section, "SCALE_LONGRANGE", r_val=real_val)
708 actual_x_data%potential_parameter%scale_longrange = real_val
709 CALL section_vals_val_get(hf_sub_section, "SCALE_GAUSSIAN", r_val=real_val)
710 actual_x_data%potential_parameter%scale_gaussian = real_val
711 IF (actual_x_data%potential_parameter%potential_type == do_potential_truncated .OR. &
712 actual_x_data%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
713 CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", r_val=real_val)
714 actual_x_data%potential_parameter%cutoff_radius = real_val
715 CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
716 CALL compress(char_val, .true.)
717 ! ** Check if file is there
718 IF (.NOT. file_exists(char_val)) THEN
719 WRITE (error_msg, '(A,A,A)') "Truncated hfx calculation requested. The file containing "// &
720 "the data could not be found at ", trim(char_val), " Please check T_C_G_DATA "// &
721 "in the INTERACTION_POTENTIAL section"
722 cpabort(error_msg)
723 ELSE
724 actual_x_data%potential_parameter%filename = char_val
725 END IF
726 END IF
727 IF (actual_x_data%potential_parameter%potential_type == do_potential_short) THEN
728 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
729 actual_x_data%potential_parameter%omega, &
730 actual_x_data%potential_parameter%cutoff_radius)
731 END IF
732 IF (actual_x_data%potential_parameter%potential_type == do_potential_id) THEN
733 actual_x_data%potential_parameter%cutoff_radius = 0.0_dp
734 END IF
735
736 !! LOAD_BALANCE section
737 hf_sub_section => section_vals_get_subs_vals(hfx_section, "LOAD_BALANCE", i_rep_section=irep)
738 CALL section_vals_val_get(hf_sub_section, "NBINS", i_val=int_val)
739 actual_x_data%load_balance_parameter%nbins = max(1, int_val)
740 actual_x_data%load_balance_parameter%blocks_initialized = .false.
741
742 CALL section_vals_val_get(hf_sub_section, "RANDOMIZE", l_val=logic_val)
743 actual_x_data%load_balance_parameter%do_randomize = logic_val
744
745 actual_x_data%load_balance_parameter%rtp_redistribute = .false.
746 IF (ASSOCIATED(dft_control%rtp_control)) &
747 actual_x_data%load_balance_parameter%rtp_redistribute = dft_control%rtp_control%hfx_redistribute
748
749 CALL section_vals_val_get(hf_sub_section, "BLOCK_SIZE", i_val=int_val)
750 ! negative values ask for a computed default
751 IF (int_val <= 0) THEN
752 ! this gives a reasonable number of blocks for binning, yet typically results in blocking.
753 int_val = ceiling(0.1_dp*natom/ &
754 REAL(actual_x_data%load_balance_parameter%nbins*n_threads*para_env%num_pe, kind=dp)**(0.25_dp))
755 END IF
756 ! at least 1 atom per block, and avoid overly large blocks
757 actual_x_data%load_balance_parameter%block_size = min(max_atom_block, max(1, int_val))
758
759 CALL hfx_create_basis_types(actual_x_data%basis_parameter, actual_x_data%basis_info, qs_kind_set, &
760 orb_basis_type)
761
762!!**************************************************************************************************
763!! ** !! ** This code writes the contraction routines
764!! ** !! ** Very UGLY: BASIS_SET has to be 1 primitive and lmin=lmax=l. For g-functions
765!! ** !! **
766!! ** !! ** 1 4 4 1 1
767!! ** !! ** 1.0 1.0
768!! ** !! **
769!! ** k = max_am - 1
770!! ** write(filename,'(A,I0,A)') "sphi",k+1,"a"
771!! ** OPEN(UNIT=31415,FILE=filename)
772!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
773!! ** DO j=1,SIZE(sphi_a,2)
774!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
775!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
776!! ** j,&
777!! ** "-1)) = buffer1(i+imax*(",&
778!! ** j,&
779!! ** "-1)) + work(",&
780!! ** i-ncoset(k),&
781!! ** "+(i-1)*kmax) * sphi_a(",&
782!! ** i-ncoset(k),&
783!! ** ",",&
784!! ** j,&
785!! ** "+s_offset_a1)"
786!! ** END IF
787!! ** END DO
788!! ** END DO
789!! ** CLOSE(UNIT=31415)
790!! ** write(filename,'(A,I0,A)') "sphi",k+1,"b"
791!! ** OPEN(UNIT=31415,FILE=filename)
792!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
793!! ** DO j=1,SIZE(sphi_a,2)
794!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
795!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer2(i+imax*(",&
796!! ** j,&
797!! ** "-1)) = buffer2(i+imax*(",&
798!! ** j,&
799!! ** "-1)) + buffer1(",&
800!! ** i-ncoset(k),&
801!! ** "+(i-1)*kmax) * sphi_b(",&
802!! ** i-ncoset(k),&
803!! ** ",",&
804!! ** j,&
805!! ** "+s_offset_b1)"
806!! **
807!! ** END IF
808!! ** END DO
809!! ** END DO
810!! ** CLOSE(UNIT=31415)
811!! ** write(filename,'(A,I0,A)') "sphi",k+1,"c"
812!! ** OPEN(UNIT=31415,FILE=filename)
813!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
814!! ** DO j=1,SIZE(sphi_a,2)
815!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
816!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
817!! ** j,&
818!! ** "-1)) = buffer1(i+imax*(",&
819!! ** j,&
820!! ** "-1)) + buffer2(",&
821!! ** i-ncoset(k),&
822!! ** "+(i-1)*kmax) * sphi_c(",&
823!! ** i-ncoset(k),&
824!! ** ",",&
825!! ** j,&
826!! ** "+s_offset_c1)"
827!! **
828!! ** END IF
829!! ** END DO
830!! ** END DO
831!! ** CLOSE(UNIT=31415)
832!! ** write(filename,'(A,I0,A)') "sphi",k+1,"d"
833!! ** OPEN(UNIT=31415,FILE=filename)
834!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
835!! ** DO j=1,SIZE(sphi_a,2)
836!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
837!! **
838!! **
839!! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
840!! ** j,")= &"
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,I0,A,I0,A)') "buffer1(",&
844!! ** i-ncoset(k),&
845!! ** "+(i-1)*kmax) * sphi_d(",&
846!! ** i-ncoset(k),&
847!! ** ",",&
848!! ** j,&
849!! ** "+s_offset_d1)"
850!! **
851!! **
852!! ** END IF
853!! ** END DO
854!! ** END DO
855!! ** CLOSE(UNIT=31415)
856!! ** stop
857!! *************************************************************************************************************************
858
859 IF (actual_x_data%periodic_parameter%do_periodic) THEN
860 hf_pbc_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
861 CALL section_vals_val_get(hf_pbc_section, "NUMBER_OF_SHELLS", i_val=pbc_shells)
862 actual_x_data%periodic_parameter%number_of_shells_from_input = pbc_shells
863 ALLOCATE (actual_x_data%neighbor_cells(1))
864 CALL hfx_create_neighbor_cells(actual_x_data, pbc_shells, cell, i_thread, nkp_grid=nkp_grid)
865 ELSE
866 ALLOCATE (actual_x_data%neighbor_cells(1))
867 ! ** Initialize this guy to enable non periodic stress regtests
868 actual_x_data%periodic_parameter%R_max_stress = 1.0_dp
869 END IF
870
871 nkind = SIZE(qs_kind_set, 1)
872 max_set = actual_x_data%basis_info%max_set
873
874 !! ** This guy is allocated on the master thread only
875 IF (i_thread == 1) THEN
876 ALLOCATE (actual_x_data%is_assoc_atomic_block(natom, natom))
877 ALLOCATE (actual_x_data%atomic_block_offset(natom, natom))
878 ALLOCATE (actual_x_data%set_offset(max_set, max_set, nkind, nkind))
879 ALLOCATE (actual_x_data%block_offset(para_env%num_pe + 1))
880 END IF
881
882 ALLOCATE (actual_x_data%distribution_forces(1))
883 ALLOCATE (actual_x_data%distribution_energy(1))
884
885 actual_x_data%memory_parameter%size_p_screen = 0_int_8
886 IF (i_thread == 1) THEN
887 ALLOCATE (actual_x_data%atomic_pair_list(natom, natom))
888 ALLOCATE (actual_x_data%atomic_pair_list_forces(natom, natom))
889 END IF
890
891 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
892 actual_x_data%screening_parameter%do_p_screening_forces) THEN
893 !! ** This guy is allocated on the master thread only
894 IF (i_thread == 1) THEN
895 ALLOCATE (actual_x_data%pmax_atom(natom, natom))
896 ALLOCATE (actual_x_data%initial_p(nkind*(nkind + 1)/2))
897 i = 1
898 DO ikind = 1, nkind
899 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
900 nseta = actual_x_data%basis_parameter(ikind)%nset
901 DO jkind = ikind, nkind
902 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
903 nsetb = actual_x_data%basis_parameter(jkind)%nset
904 ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b))
905 actual_x_data%memory_parameter%size_p_screen = &
906 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
907 i = i + 1
908 END DO
909 END DO
910
911 ALLOCATE (actual_x_data%pmax_atom_forces(natom, natom))
912 ALLOCATE (actual_x_data%initial_p_forces(nkind*(nkind + 1)/2))
913 i = 1
914 DO ikind = 1, nkind
915 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
916 nseta = actual_x_data%basis_parameter(ikind)%nset
917 DO jkind = ikind, nkind
918 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
919 nsetb = actual_x_data%basis_parameter(jkind)%nset
920 ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b))
921 actual_x_data%memory_parameter%size_p_screen = &
922 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
923 i = i + 1
924 END DO
925 END DO
926 END IF
927 ALLOCATE (actual_x_data%map_atom_to_kind_atom(natom))
928 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
929
930 ALLOCATE (atom2kind(nkind))
931 atom2kind = 0
932 DO iatom = 1, natom
933 ikind = kind_of(iatom)
934 atom2kind(ikind) = atom2kind(ikind) + 1
935 actual_x_data%map_atom_to_kind_atom(iatom) = atom2kind(ikind)
936 END DO
937 DEALLOCATE (kind_of, atom2kind)
938 END IF
939
940 ! ** Initialize libint type
941 CALL cp_libint_static_init()
942 CALL cp_libint_init_eri(actual_x_data%lib, actual_x_data%basis_info%max_am)
943 CALL cp_libint_init_eri1(actual_x_data%lib_deriv, actual_x_data%basis_info%max_am)
944 CALL cp_libint_set_contrdepth(actual_x_data%lib, 1)
945 CALL cp_libint_set_contrdepth(actual_x_data%lib_deriv, 1)
946
947 CALL alloc_containers(actual_x_data%store_ints, 1)
948 CALL alloc_containers(actual_x_data%store_forces, 1)
949
950 actual_x_data%store_ints%maxval_cache_disk%element_counter = 1
951 ALLOCATE (actual_x_data%store_ints%maxval_container_disk)
952 ALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
953 actual_x_data%store_ints%maxval_container_disk%first%prev => null()
954 actual_x_data%store_ints%maxval_container_disk%first%next => null()
955 actual_x_data%store_ints%maxval_container_disk%current => actual_x_data%store_ints%maxval_container_disk%first
956 actual_x_data%store_ints%maxval_container_disk%current%data = 0
957 actual_x_data%store_ints%maxval_container_disk%element_counter = 1
958 actual_x_data%store_ints%maxval_container_disk%file_counter = 1
959 actual_x_data%store_ints%maxval_container_disk%desc = 'Max_'
960 actual_x_data%store_ints%maxval_container_disk%unit = -1
961 WRITE (actual_x_data%store_ints%maxval_container_disk%filename, '(A,I0,A,A,A)') &
962 trim(actual_x_data%memory_parameter%storage_location), &
963 storage_id, "_", actual_x_data%store_ints%maxval_container_disk%desc, "6"
964 CALL compress(actual_x_data%store_ints%maxval_container_disk%filename, .true.)
965 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(64))
966 DO i = 1, 64
967 actual_x_data%store_ints%integral_caches_disk(i)%element_counter = 1
968 actual_x_data%store_ints%integral_caches_disk(i)%data = 0
969 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
970 actual_x_data%store_ints%integral_containers_disk(i)%first%prev => null()
971 actual_x_data%store_ints%integral_containers_disk(i)%first%next => null()
972 actual_x_data%store_ints%integral_containers_disk(i)%current => &
973 actual_x_data%store_ints%integral_containers_disk(i)%first
974 actual_x_data%store_ints%integral_containers_disk(i)%current%data = 0
975 actual_x_data%store_ints%integral_containers_disk(i)%element_counter = 1
976 actual_x_data%store_ints%integral_containers_disk(i)%file_counter = 1
977 actual_x_data%store_ints%integral_containers_disk(i)%desc = 'Int_'
978 actual_x_data%store_ints%integral_containers_disk(i)%unit = -1
979 WRITE (actual_x_data%store_ints%integral_containers_disk(i)%filename, '(A,I0,A,A,I0)') &
980 trim(actual_x_data%memory_parameter%storage_location), &
981 storage_id, "_", actual_x_data%store_ints%integral_containers_disk(i)%desc, i
982 CALL compress(actual_x_data%store_ints%integral_containers_disk(i)%filename, .true.)
983 END DO
984
985 actual_x_data%b_first_load_balance_energy = .true.
986 actual_x_data%b_first_load_balance_forces = .true.
987
988 hf_sub_section => section_vals_get_subs_vals(hfx_section, "RI", i_rep_section=irep)
989 IF (actual_x_data%do_hfx_ri) THEN
990 cpassert(PRESENT(nelectron_total))
991 ALLOCATE (actual_x_data%ri_data)
992 CALL hfx_ri_init_read_input_from_hfx(actual_x_data%ri_data, actual_x_data, hfx_section, &
993 hf_sub_section, qs_kind_set, &
994 particle_set, atomic_kind_set, dft_control, para_env, irep, &
995 nelectron_total, orb_basis_type, ri_basis_type)
996 END IF
997 END DO
998 END DO
999
1000 DO irep = 1, n_rep_hf
1001 actual_x_data => x_data(irep, 1)
1002 CALL hfx_print_info(actual_x_data, hfx_section, irep)
1003 END DO
1004
1005 CALL timestop(handle)
1006
1007 END SUBROUTINE hfx_create
1008
1009! **************************************************************************************************
1010!> \brief Read RI input and initialize RI data for use within Hartree-Fock
1011!> \param ri_data ...
1012!> \param x_data ...
1013!> \param hfx_section ...
1014!> \param ri_section ...
1015!> \param qs_kind_set ...
1016!> \param particle_set ...
1017!> \param atomic_kind_set ...
1018!> \param dft_control ...
1019!> \param para_env ...
1020!> \param irep ...
1021!> \param nelectron_total ...
1022!> \param orb_basis_type ...
1023!> \param ri_basis_type ...
1024! **************************************************************************************************
1025 SUBROUTINE hfx_ri_init_read_input_from_hfx(ri_data, x_data, hfx_section, ri_section, qs_kind_set, &
1026 particle_set, atomic_kind_set, dft_control, para_env, irep, &
1027 nelectron_total, orb_basis_type, ri_basis_type)
1028 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1029 TYPE(hfx_type), INTENT(INOUT) :: x_data
1030 TYPE(section_vals_type), POINTER :: hfx_section, ri_section
1031 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1032 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1033 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1034 TYPE(dft_control_type), POINTER :: dft_control
1035 TYPE(mp_para_env_type) :: para_env
1036 INTEGER, INTENT(IN) :: irep, nelectron_total
1037 CHARACTER(LEN=*) :: orb_basis_type, ri_basis_type
1038
1039 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input_from_hfx'
1040
1041 CHARACTER(LEN=512) :: error_msg
1042 CHARACTER(LEN=default_path_length) :: char_val, t_c_filename
1043 INTEGER :: handle, unit_nr, unit_nr_dbcsr
1044 TYPE(cp_logger_type), POINTER :: logger
1045 TYPE(section_vals_type), POINTER :: hf_sub_section
1046
1047 CALL timeset(routinen, handle)
1048
1049 NULLIFY (hf_sub_section)
1050
1051 associate(hfx_pot => ri_data%hfx_pot)
1052 hfx_pot%potential_type = x_data%potential_parameter%potential_type
1053 hfx_pot%omega = x_data%potential_parameter%omega
1054 hfx_pot%cutoff_radius = x_data%potential_parameter%cutoff_radius
1055 END associate
1056 ri_data%ri_section => ri_section
1057 ri_data%hfx_section => hfx_section
1058 ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1059 ri_data%eps_schwarz_forces = x_data%screening_parameter%eps_schwarz_forces
1060
1061 logger => cp_get_default_logger()
1062 unit_nr_dbcsr = cp_print_key_unit_nr(logger, ri_data%ri_section, "PRINT%RI_INFO", &
1063 extension=".dbcsrLog")
1064
1065 unit_nr = cp_print_key_unit_nr(logger, ri_data%hfx_section, "HF_INFO", &
1066 extension=".scfLog")
1067
1068 hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
1069 CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
1070 CALL compress(char_val, .true.)
1071
1072 IF (.NOT. file_exists(char_val)) THEN
1073 WRITE (error_msg, '(A,A,A)') "File not found. Please check T_C_G_DATA "// &
1074 "in the INTERACTION_POTENTIAL section"
1075 cpabort(error_msg)
1076 ELSE
1077 t_c_filename = char_val
1078 END IF
1079
1080 CALL hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, particle_set, atomic_kind_set, &
1081 orb_basis_type, ri_basis_type, para_env, unit_nr, unit_nr_dbcsr, &
1082 nelectron_total, t_c_filename=t_c_filename)
1083
1084 IF (dft_control%smear .AND. ri_data%flavor == ri_mo) THEN
1085 cpabort("RI_FLAVOR MO is not consistent with smearing. Please use RI_FLAVOR RHO.")
1086 END IF
1087
1088 CALL timestop(handle)
1089
1090 END SUBROUTINE hfx_ri_init_read_input_from_hfx
1091
1092! **************************************************************************************************
1093!> \brief General routine for reading input of RI section and initializing RI data
1094!> \param ri_data ...
1095!> \param ri_section ...
1096!> \param qs_kind_set ...
1097!> \param particle_set ...
1098!> \param atomic_kind_set ...
1099!> \param orb_basis_type ...
1100!> \param ri_basis_type ...
1101!> \param para_env ...
1102!> \param unit_nr unit number of general output
1103!> \param unit_nr_dbcsr unit number for logging DBCSR tensor operations
1104!> \param nelectron_total ...
1105!> \param t_c_filename ...
1106! **************************************************************************************************
1107 SUBROUTINE hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, &
1108 particle_set, atomic_kind_set, orb_basis_type, ri_basis_type, para_env, &
1109 unit_nr, unit_nr_dbcsr, nelectron_total, t_c_filename)
1110 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1111 TYPE(section_vals_type), POINTER :: ri_section
1112 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1113 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1114 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1115 CHARACTER(LEN=*), INTENT(IN) :: orb_basis_type, ri_basis_type
1116 TYPE(mp_para_env_type) :: para_env
1117 INTEGER, INTENT(IN) :: unit_nr, unit_nr_dbcsr, nelectron_total
1118 CHARACTER(len=*), INTENT(IN), OPTIONAL :: t_c_filename
1119
1120 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input'
1121
1122 INTEGER :: handle
1123 LOGICAL :: explicit
1124 REAL(dp) :: eps_storage_scaling
1125
1126 CALL timeset(routinen, handle)
1127
1128 CALL section_vals_val_get(ri_section, "EPS_FILTER", r_val=ri_data%filter_eps)
1129 CALL section_vals_val_get(ri_section, "EPS_FILTER_2C", r_val=ri_data%filter_eps_2c)
1130 CALL section_vals_val_get(ri_section, "EPS_STORAGE_SCALING", r_val=eps_storage_scaling)
1131 ri_data%filter_eps_storage = ri_data%filter_eps*eps_storage_scaling
1132 CALL section_vals_val_get(ri_section, "EPS_FILTER_MO", r_val=ri_data%filter_eps_mo)
1133
1134 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1135 CALL section_vals_val_get(ri_section, "RI_METRIC", i_val=ri_metric%potential_type, explicit=explicit)
1136 IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN
1137 ri_metric%potential_type = hfx_pot%potential_type
1138 END IF
1139
1140 CALL section_vals_val_get(ri_section, "OMEGA", r_val=ri_metric%omega, explicit=explicit)
1141 IF (.NOT. explicit) THEN
1142 ri_metric%omega = hfx_pot%omega
1143 END IF
1144
1145 CALL section_vals_val_get(ri_section, "CUTOFF_RADIUS", r_val=ri_metric%cutoff_radius, explicit=explicit)
1146 IF (.NOT. explicit) THEN
1147 ri_metric%cutoff_radius = hfx_pot%cutoff_radius
1148 END IF
1149
1150 IF (ri_metric%potential_type == do_potential_short) &
1151 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1152 IF (ri_metric%potential_type == do_potential_id) ri_metric%cutoff_radius = 0.0_dp
1153 END associate
1154
1155 CALL section_vals_val_get(ri_section, "2C_MATRIX_FUNCTIONS", i_val=ri_data%t2c_method)
1156 CALL section_vals_val_get(ri_section, "EPS_EIGVAL", r_val=ri_data%eps_eigval)
1157 CALL section_vals_val_get(ri_section, "CHECK_2C_MATRIX", l_val=ri_data%check_2c_inv)
1158 CALL section_vals_val_get(ri_section, "CALC_COND_NUM", l_val=ri_data%calc_condnum)
1159 CALL section_vals_val_get(ri_section, "SQRT_ORDER", i_val=ri_data%t2c_sqrt_order)
1160 CALL section_vals_val_get(ri_section, "EPS_LANCZOS", r_val=ri_data%eps_lanczos)
1161 CALL section_vals_val_get(ri_section, "MAX_ITER_LANCZOS", i_val=ri_data%max_iter_lanczos)
1162 CALL section_vals_val_get(ri_section, "RI_FLAVOR", i_val=ri_data%flavor)
1163 CALL section_vals_val_get(ri_section, "EPS_PGF_ORB", r_val=ri_data%eps_pgf_orb)
1164 CALL section_vals_val_get(ri_section, "MIN_BLOCK_SIZE", i_val=ri_data%min_bsize)
1165 CALL section_vals_val_get(ri_section, "MAX_BLOCK_SIZE_MO", i_val=ri_data%max_bsize_MO)
1166 CALL section_vals_val_get(ri_section, "MEMORY_CUT", i_val=ri_data%n_mem_input)
1167 CALL section_vals_val_get(ri_section, "FLAVOR_SWITCH_MEMORY_CUT", i_val=ri_data%n_mem_flavor_switch)
1168
1169 ri_data%orb_basis_type = orb_basis_type
1170 ri_data%ri_basis_type = ri_basis_type
1171 ri_data%nelectron_total = nelectron_total
1172 ri_data%input_flavor = ri_data%flavor
1173
1174 IF (PRESENT(t_c_filename)) THEN
1175 ri_data%ri_metric%filename = t_c_filename
1176 ri_data%hfx_pot%filename = t_c_filename
1177 END IF
1178
1179 ri_data%unit_nr_dbcsr = unit_nr_dbcsr
1180 ri_data%unit_nr = unit_nr
1181 ri_data%dbcsr_nflop = 0
1182 ri_data%dbcsr_time = 0.0_dp
1183
1184 CALL hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1185
1186 CALL timestop(handle)
1187
1188 END SUBROUTINE
1189
1190! **************************************************************************************************
1191!> \brief ...
1192!> \param ri_data ...
1193!> \param qs_kind_set ...
1194!> \param particle_set ...
1195!> \param atomic_kind_set ...
1196!> \param para_env ...
1197! **************************************************************************************************
1198 SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1199 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1200 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1201 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1202 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1203 TYPE(mp_para_env_type) :: para_env
1204
1205 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init'
1206
1207 INTEGER :: handle, i_mem, j_mem, mo_dim, natom, &
1208 nkind, nproc
1209 INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_ao_store, bsizes_ri_store, dist1, &
1210 dist2, dist3, dist_ao_1, dist_ao_2, &
1211 dist_ri
1212 INTEGER, DIMENSION(2) :: pdims_2d
1213 INTEGER, DIMENSION(3) :: pdims
1214 LOGICAL :: same_op
1215 TYPE(distribution_3d_type) :: dist_3d
1216 TYPE(gto_basis_set_p_type), ALLOCATABLE, &
1217 DIMENSION(:) :: basis_set_ao, basis_set_ri
1218 TYPE(mp_cart_type) :: mp_comm_3d
1219
1220 CALL cite_reference(bussy2023)
1221
1222 CALL timeset(routinen, handle)
1223
1224 ! initialize libint
1225 CALL cp_libint_static_init()
1226
1227 natom = SIZE(particle_set)
1228 nkind = SIZE(qs_kind_set, 1)
1229 nproc = para_env%num_pe
1230
1231 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1232 IF (ri_metric%potential_type == do_potential_short) THEN
1233 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1234 END IF
1235
1236 IF (hfx_pot%potential_type == do_potential_short) THEN
1237 ! need a more accurate threshold for determining 2-center integral operator range
1238 ! because stability of matrix inversion/sqrt is sensitive to this
1239 CALL erfc_cutoff(ri_data%filter_eps_2c, hfx_pot%omega, hfx_pot%cutoff_radius)
1240 END IF
1241 ! determine whether RI metric is same operator as used in HFX
1242 same_op = ri_metric%potential_type == hfx_pot%potential_type
1243
1244 IF (same_op .AND. hfx_pot%potential_type == do_potential_truncated) THEN
1245 same_op = abs(ri_metric%cutoff_radius - hfx_pot%cutoff_radius) < 1.0e-16_dp
1246 END IF
1247
1248 IF (same_op .AND. hfx_pot%potential_type == do_potential_short) THEN
1249 same_op = abs(ri_metric%omega - hfx_pot%omega) < 1.0e-16_dp
1250 END IF
1251 END associate
1252
1253 ri_data%same_op = same_op
1254
1255 pdims = 0
1256 CALL mp_comm_3d%create(para_env, 3, pdims)
1257
1258 ALLOCATE (ri_data%bsizes_RI(natom))
1259 ALLOCATE (ri_data%bsizes_AO(natom))
1260 ALLOCATE (basis_set_ri(nkind), basis_set_ao(nkind))
1261 CALL basis_set_list_setup(basis_set_ri, ri_data%ri_basis_type, qs_kind_set)
1262 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_RI, basis=basis_set_ri)
1263 CALL basis_set_list_setup(basis_set_ao, ri_data%orb_basis_type, qs_kind_set)
1264 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_AO, basis=basis_set_ao)
1265
1266 ALLOCATE (dist_ri(natom))
1267 ALLOCATE (dist_ao_1(natom))
1268 ALLOCATE (dist_ao_2(natom))
1269 CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_ri)
1270 CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_ao_1)
1271 CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_ao_2)
1272 CALL distribution_3d_create(dist_3d, dist_ri, dist_ao_1, dist_ao_2, nkind, particle_set, &
1273 mp_comm_3d, own_comm=.true.)
1274
1275 ALLOCATE (ri_data%pgrid)
1276 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid)
1277
1278 ALLOCATE (ri_data%pgrid_2d)
1279 pdims_2d = 0
1280 CALL dbt_pgrid_create(para_env, pdims_2d, ri_data%pgrid_2d)
1281
1282 ri_data%dist_3d = dist_3d
1283
1284 CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
1285 dist_ri, dist_ao_1, dist_ao_2)
1286
1287 DEALLOCATE (dist_ao_1, dist_ao_2, dist_ri)
1288
1289 ri_data%num_pe = para_env%num_pe
1290
1291 ! initialize tensors expressed in basis representation
1292 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, ri_data%min_bsize, ri_data%bsizes_AO_split)
1293 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, ri_data%min_bsize, ri_data%bsizes_RI_split)
1294
1295 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, 1, bsizes_ao_store)
1296 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, 1, bsizes_ri_store)
1297
1298 CALL split_block_sizes([sum(ri_data%bsizes_AO)], ri_data%bsizes_AO_fit, default_block_size)
1299 CALL split_block_sizes([sum(ri_data%bsizes_RI)], ri_data%bsizes_RI_fit, default_block_size)
1300
1301 IF (ri_data%flavor == ri_pmat) THEN
1302
1303 !2 batching loops in RHO flavor SCF calculations => need to take the square root of MEMORY_CUT
1304 ri_data%n_mem = ri_data%n_mem_input
1305 ri_data%n_mem_RI = ri_data%n_mem_input
1306
1307 CALL create_tensor_batches(ri_data%bsizes_AO_split, ri_data%n_mem, ri_data%starts_array_mem, &
1308 ri_data%ends_array_mem, ri_data%starts_array_mem_block, &
1309 ri_data%ends_array_mem_block)
1310
1311 CALL create_tensor_batches(ri_data%bsizes_RI_split, ri_data%n_mem_RI, &
1312 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem, &
1313 ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block)
1314
1315 ALLOCATE (ri_data%pgrid_1)
1316 ALLOCATE (ri_data%pgrid_2)
1317 pdims = 0
1318
1319 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
1320 SIZE(ri_data%bsizes_AO_split)])
1321
1322 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1323
1324 pdims = pdims([2, 1, 3])
1325 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1326
1327 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1328 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1329 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1330 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1331 DEALLOCATE (dist1, dist2, dist3)
1332
1333 ALLOCATE (ri_data%blk_indices(ri_data%n_mem, ri_data%n_mem_RI))
1334 ALLOCATE (ri_data%store_3c(ri_data%n_mem, ri_data%n_mem_RI))
1335 DO i_mem = 1, ri_data%n_mem
1336 DO j_mem = 1, ri_data%n_mem_RI
1337 CALL alloc_containers(ri_data%store_3c(i_mem, j_mem), 1)
1338 END DO
1339 END DO
1340
1341 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1342 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1343 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1344 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1345 DEALLOCATE (dist1, dist2, dist3)
1346
1347 ALLOCATE (ri_data%t_3c_int_ctr_3(1, 1))
1348 CALL create_3c_tensor(ri_data%t_3c_int_ctr_3(1, 1), dist1, dist2, dist3, &
1349 ri_data%pgrid_2, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1350 ri_data%bsizes_AO_split, [1], [2, 3], name="(RI | AO AO)")
1351 DEALLOCATE (dist1, dist2, dist3)
1352
1353 ALLOCATE (ri_data%t_2c_int(1, 1))
1354 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1355 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1356 name="(RI | RI)")
1357 DEALLOCATE (dist1, dist2)
1358
1359 !We store previous Pmat and KS mat, so that we can work with Delta P and gain sprasity as we go
1360 ALLOCATE (ri_data%rho_ao_t(2, 1))
1361 CALL create_2c_tensor(ri_data%rho_ao_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1362 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1363 name="(AO | AO)")
1364 DEALLOCATE (dist1, dist2)
1365 CALL dbt_create(ri_data%rho_ao_t(1, 1), ri_data%rho_ao_t(2, 1))
1366
1367 ALLOCATE (ri_data%ks_t(2, 1))
1368 CALL create_2c_tensor(ri_data%ks_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1369 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1370 name="(AO | AO)")
1371 DEALLOCATE (dist1, dist2)
1372 CALL dbt_create(ri_data%ks_t(1, 1), ri_data%ks_t(2, 1))
1373
1374 ELSEIF (ri_data%flavor == ri_mo) THEN
1375 ALLOCATE (ri_data%t_2c_int(2, 1))
1376
1377 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1378 ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
1379 name="(RI | RI)")
1380 CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
1381
1382 DEALLOCATE (dist1, dist2)
1383
1384 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1385
1386 ALLOCATE (ri_data%pgrid_1)
1387 ALLOCATE (ri_data%pgrid_2)
1388 pdims = 0
1389
1390 ri_data%n_mem = ri_data%n_mem_input**2
1391 IF (ri_data%n_mem > ri_data%nelectron_total/2) ri_data%n_mem = max(ri_data%nelectron_total/2, 1)
1392 ! Size of dimension corresponding to MOs is nelectron/2 and divided by the memory factor
1393 ! we are using ceiling of that division to make sure that no MO dimension (after memory cut)
1394 ! is larger than this (it is however not a problem for load balancing if actual MO dimension
1395 ! is slightly smaller)
1396 mo_dim = max((ri_data%nelectron_total/2 - 1)/ri_data%n_mem + 1, 1)
1397 mo_dim = (mo_dim - 1)/ri_data%max_bsize_MO + 1
1398
1399 pdims = 0
1400 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), mo_dim])
1401
1402 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1403
1404 pdims = pdims([3, 2, 1])
1405 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1406
1407 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1408 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1409 [1, 2], [3], name="(AO RI | AO)")
1410 DEALLOCATE (dist1, dist2, dist3)
1411
1412 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1413 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1414 ri_data%pgrid_2, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1415 [1], [2, 3], name="(AO | RI AO)")
1416 DEALLOCATE (dist1, dist2, dist3)
1417
1418 END IF
1419
1420 !For forces
1421 ALLOCATE (ri_data%t_2c_inv(1, 1))
1422 CALL create_2c_tensor(ri_data%t_2c_inv(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1423 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1424 name="(RI | RI)")
1425 DEALLOCATE (dist1, dist2)
1426
1427 ALLOCATE (ri_data%t_2c_pot(1, 1))
1428 CALL create_2c_tensor(ri_data%t_2c_pot(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1429 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1430 name="(RI | RI)")
1431 DEALLOCATE (dist1, dist2)
1432
1433 CALL timestop(handle)
1434
1435 END SUBROUTINE
1436
1437! **************************************************************************************************
1438!> \brief ...
1439!> \param ri_data ...
1440! **************************************************************************************************
1441 SUBROUTINE hfx_ri_write_stats(ri_data)
1442 TYPE(hfx_ri_type), INTENT(IN) :: ri_data
1443
1444 REAL(dp) :: my_flop_rate
1445
1446 associate(unit_nr => ri_data%unit_nr, dbcsr_nflop => ri_data%dbcsr_nflop, &
1447 dbcsr_time => ri_data%dbcsr_time, num_pe => ri_data%num_pe)
1448 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*ri_data%dbcsr_time)
1449 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T2,A,T73,ES8.2)") &
1450 "RI-HFX PERFORMANCE| DBT total number of flops:", real(dbcsr_nflop*num_pe, dp)
1451 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1452 "RI-HFX PERFORMANCE| DBT total execution time:", dbcsr_time
1453 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1454 "RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
1455 END associate
1456 END SUBROUTINE
1457
1458! **************************************************************************************************
1459!> \brief ...
1460!> \param ri_data ...
1461!> \param write_stats ...
1462! **************************************************************************************************
1463 SUBROUTINE hfx_ri_release(ri_data, write_stats)
1464 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1465 LOGICAL, OPTIONAL :: write_stats
1466
1467 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_release'
1468
1469 INTEGER :: handle, i, i_mem, ispin, j, j_mem, unused
1470 LOGICAL :: my_write_stats
1471
1472 CALL timeset(routinen, handle)
1473
1474 ! cleanup libint
1475 CALL cp_libint_static_cleanup()
1476
1477 my_write_stats = .true.
1478 IF (PRESENT(write_stats)) my_write_stats = write_stats
1479 IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)
1480
1481 IF (ASSOCIATED(ri_data%pgrid)) THEN
1482 CALL dbt_pgrid_destroy(ri_data%pgrid)
1483 DEALLOCATE (ri_data%pgrid)
1484 END IF
1485 IF (ASSOCIATED(ri_data%pgrid_1)) THEN
1486 CALL dbt_pgrid_destroy(ri_data%pgrid_1)
1487 DEALLOCATE (ri_data%pgrid_1)
1488 END IF
1489 IF (ASSOCIATED(ri_data%pgrid_2)) THEN
1490 CALL dbt_pgrid_destroy(ri_data%pgrid_2)
1491 DEALLOCATE (ri_data%pgrid_2)
1492 END IF
1493 IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
1494 CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
1495 DEALLOCATE (ri_data%pgrid_2d)
1496 END IF
1497
1498 CALL distribution_3d_destroy(ri_data%dist_3d)
1499 CALL dbt_distribution_destroy(ri_data%dist)
1500
1501 DEALLOCATE (ri_data%bsizes_RI)
1502 DEALLOCATE (ri_data%bsizes_AO)
1503 DEALLOCATE (ri_data%bsizes_AO_split)
1504 DEALLOCATE (ri_data%bsizes_RI_split)
1505 DEALLOCATE (ri_data%bsizes_AO_fit)
1506 DEALLOCATE (ri_data%bsizes_RI_fit)
1507
1508 IF (ri_data%flavor == ri_pmat) THEN
1509 DO i_mem = 1, ri_data%n_mem
1510 DO j_mem = 1, ri_data%n_mem_RI
1511 CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
1512 END DO
1513 END DO
1514
1515 DO j = 1, SIZE(ri_data%t_3c_int_ctr_1, 2)
1516 DO i = 1, SIZE(ri_data%t_3c_int_ctr_1, 1)
1517 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(i, j))
1518 END DO
1519 END DO
1520 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1521
1522 DO j = 1, SIZE(ri_data%t_3c_int_ctr_2, 2)
1523 DO i = 1, SIZE(ri_data%t_3c_int_ctr_2, 1)
1524 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(i, j))
1525 END DO
1526 END DO
1527 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1528
1529 DO j = 1, SIZE(ri_data%t_3c_int_ctr_3, 2)
1530 DO i = 1, SIZE(ri_data%t_3c_int_ctr_3, 1)
1531 CALL dbt_destroy(ri_data%t_3c_int_ctr_3(i, j))
1532 END DO
1533 END DO
1534 DEALLOCATE (ri_data%t_3c_int_ctr_3)
1535
1536 DO j = 1, SIZE(ri_data%t_2c_int, 2)
1537 DO i = 1, SIZE(ri_data%t_2c_int, 1)
1538 CALL dbt_destroy(ri_data%t_2c_int(i, j))
1539 END DO
1540 END DO
1541 DEALLOCATE (ri_data%t_2c_int)
1542
1543 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1544 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1545 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1546 END DO
1547 END DO
1548 DEALLOCATE (ri_data%rho_ao_t)
1549
1550 DO j = 1, SIZE(ri_data%ks_t, 2)
1551 DO i = 1, SIZE(ri_data%ks_t, 1)
1552 CALL dbt_destroy(ri_data%ks_t(i, j))
1553 END DO
1554 END DO
1555 DEALLOCATE (ri_data%ks_t)
1556
1557 DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
1558 ri_data%starts_array_mem, ri_data%ends_array_mem)
1559 DEALLOCATE (ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block, &
1560 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem)
1561
1562 DEALLOCATE (ri_data%blk_indices)
1563 DEALLOCATE (ri_data%store_3c)
1564 ELSEIF (ri_data%flavor == ri_mo) THEN
1565 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
1566 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
1567 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1568 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1569
1570 DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
1571 CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
1572 CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
1573 CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
1574 CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
1575 END DO
1576 DO ispin = 1, 2
1577 CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
1578 END DO
1579 DEALLOCATE (ri_data%t_2c_int)
1580 DEALLOCATE (ri_data%t_3c_int_mo)
1581 DEALLOCATE (ri_data%t_3c_ctr_RI)
1582 DEALLOCATE (ri_data%t_3c_ctr_KS)
1583 DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
1584 END IF
1585
1586 DO j = 1, SIZE(ri_data%t_2c_inv, 2)
1587 DO i = 1, SIZE(ri_data%t_2c_inv, 1)
1588 CALL dbt_destroy(ri_data%t_2c_inv(i, j))
1589 END DO
1590 END DO
1591 DEALLOCATE (ri_data%t_2c_inv)
1592
1593 DO j = 1, SIZE(ri_data%t_2c_pot, 2)
1594 DO i = 1, SIZE(ri_data%t_2c_pot, 1)
1595 CALL dbt_destroy(ri_data%t_2c_pot(i, j))
1596 END DO
1597 END DO
1598 DEALLOCATE (ri_data%t_2c_pot)
1599
1600 IF (ALLOCATED(ri_data%kp_mat_2c_pot)) THEN
1601 DO j = 1, SIZE(ri_data%kp_mat_2c_pot, 2)
1602 DO i = 1, SIZE(ri_data%kp_mat_2c_pot, 1)
1603 CALL dbcsr_release(ri_data%kp_mat_2c_pot(i, j))
1604 END DO
1605 END DO
1606 DEALLOCATE (ri_data%kp_mat_2c_pot)
1607 END IF
1608
1609 IF (ALLOCATED(ri_data%kp_t_3c_int)) THEN
1610 DO i = 1, SIZE(ri_data%kp_t_3c_int)
1611 CALL dbt_destroy(ri_data%kp_t_3c_int(i))
1612 END DO
1613 DEALLOCATE (ri_data%kp_t_3c_int)
1614 END IF
1615
1616 IF (ALLOCATED(ri_data%rho_ao_t)) THEN
1617 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1618 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1619 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1620 END DO
1621 END DO
1622 DEALLOCATE (ri_data%rho_ao_t)
1623 END IF
1624
1625 IF (ALLOCATED(ri_data%ks_t)) THEN
1626 DO j = 1, SIZE(ri_data%ks_t, 2)
1627 DO i = 1, SIZE(ri_data%ks_t, 1)
1628 CALL dbt_destroy(ri_data%ks_t(i, j))
1629 END DO
1630 END DO
1631 DEALLOCATE (ri_data%ks_t)
1632 END IF
1633
1634 IF (ALLOCATED(ri_data%iatom_to_subgroup)) THEN
1635 DO i = 1, SIZE(ri_data%iatom_to_subgroup)
1636 DEALLOCATE (ri_data%iatom_to_subgroup(i)%array)
1637 END DO
1638 DEALLOCATE (ri_data%iatom_to_subgroup)
1639 END IF
1640
1641 CALL timestop(handle)
1642 END SUBROUTINE
1643
1644! **************************************************************************************************
1645!> \brief - This routine allocates and initializes the basis_info and basis_parameter types
1646!> \param basis_parameter ...
1647!> \param basis_info ...
1648!> \param qs_kind_set ...
1649!> \param basis_type ...
1650!> \par History
1651!> 07.2011 refactored
1652! **************************************************************************************************
1653 SUBROUTINE hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, &
1654 basis_type)
1655 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1656 TYPE(hfx_basis_info_type) :: basis_info
1657 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1658 CHARACTER(LEN=*) :: basis_type
1659
1660 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_create_basis_types'
1661
1662 INTEGER :: co_counter, handle, i, ikind, ipgf, iset, j, k, la, max_am_kind, max_coeff, &
1663 max_nsgfl, max_pgf, max_pgf_kind, max_set, nkind, nl_count, nset, nseta, offset_a, &
1664 offset_a1, s_offset_nl_a, sgfa, so_counter
1665 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
1666 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
1667 REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
1668 TYPE(gto_basis_set_type), POINTER :: orb_basis_a
1669
1670 CALL timeset(routinen, handle)
1671
1672 ! BASIS parameter
1673 nkind = SIZE(qs_kind_set, 1)
1674 !
1675 ALLOCATE (basis_parameter(nkind))
1676 max_set = 0
1677 DO ikind = 1, nkind
1678 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_a, basis_type=basis_type)
1679 CALL get_qs_kind_set(qs_kind_set, &
1680 maxsgf=basis_info%max_sgf, &
1681 maxnset=basis_info%max_set, &
1682 maxlgto=basis_info%max_am, &
1683 basis_type=basis_type)
1684 IF (basis_info%max_set < max_set) cpabort("UNEXPECTED MAX_SET")
1685 max_set = max(max_set, basis_info%max_set)
1686 CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
1687 lmax=basis_parameter(ikind)%lmax, &
1688 lmin=basis_parameter(ikind)%lmin, &
1689 npgf=basis_parameter(ikind)%npgf, &
1690 nset=basis_parameter(ikind)%nset, &
1691 zet=basis_parameter(ikind)%zet, &
1692 nsgf_set=basis_parameter(ikind)%nsgf, &
1693 first_sgf=basis_parameter(ikind)%first_sgf, &
1694 sphi=basis_parameter(ikind)%sphi, &
1695 nsgf=basis_parameter(ikind)%nsgf_total, &
1696 l=basis_parameter(ikind)%nl, &
1697 nshell=basis_parameter(ikind)%nshell, &
1698 set_radius=basis_parameter(ikind)%set_radius, &
1699 pgf_radius=basis_parameter(ikind)%pgf_radius, &
1700 kind_radius=basis_parameter(ikind)%kind_radius)
1701 END DO
1702 DO ikind = 1, nkind
1703 ALLOCATE (basis_parameter(ikind)%nsgfl(0:basis_info%max_am, max_set))
1704 basis_parameter(ikind)%nsgfl = 0
1705 nset = basis_parameter(ikind)%nset
1706 nshell => basis_parameter(ikind)%nshell
1707 DO iset = 1, nset
1708 DO i = 0, basis_info%max_am
1709 nl_count = 0
1710 DO j = 1, nshell(iset)
1711 IF (basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
1712 END DO
1713 basis_parameter(ikind)%nsgfl(i, iset) = nl_count
1714 END DO
1715 END DO
1716 END DO
1717
1718 max_nsgfl = 0
1719 max_pgf = 0
1720 DO ikind = 1, nkind
1721 max_coeff = 0
1722 max_am_kind = 0
1723 max_pgf_kind = 0
1724 npgfa => basis_parameter(ikind)%npgf
1725 nseta = basis_parameter(ikind)%nset
1726 nl_a => basis_parameter(ikind)%nsgfl
1727 la_max => basis_parameter(ikind)%lmax
1728 la_min => basis_parameter(ikind)%lmin
1729 DO iset = 1, nseta
1730 max_pgf_kind = max(max_pgf_kind, npgfa(iset))
1731 max_pgf = max(max_pgf, npgfa(iset))
1732 DO la = la_min(iset), la_max(iset)
1733 max_nsgfl = max(max_nsgfl, nl_a(la, iset))
1734 max_coeff = max(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
1735 max_am_kind = max(max_am_kind, la)
1736 END DO
1737 END DO
1738 ALLOCATE (basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
1739 basis_parameter(ikind)%sphi_ext = 0.0_dp
1740 END DO
1741
1742 DO ikind = 1, nkind
1743 sphi_a => basis_parameter(ikind)%sphi
1744 nseta = basis_parameter(ikind)%nset
1745 la_max => basis_parameter(ikind)%lmax
1746 la_min => basis_parameter(ikind)%lmin
1747 npgfa => basis_parameter(ikind)%npgf
1748 first_sgfa => basis_parameter(ikind)%first_sgf
1749 nl_a => basis_parameter(ikind)%nsgfl
1750 DO iset = 1, nseta
1751 sgfa = first_sgfa(1, iset)
1752 DO ipgf = 1, npgfa(iset)
1753 offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
1754 s_offset_nl_a = 0
1755 DO la = la_min(iset), la_max(iset)
1756 offset_a = offset_a1 + ncoset(la - 1)
1757 co_counter = 0
1758 co_counter = co_counter + 1
1759 so_counter = 0
1760 DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
1761 DO i = offset_a + 1, offset_a + nco(la)
1762 so_counter = so_counter + 1
1763 basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
1764 END DO
1765 END DO
1766 s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
1767 END DO
1768 END DO
1769 END DO
1770 END DO
1771
1772 CALL timestop(handle)
1773
1774 END SUBROUTINE hfx_create_basis_types
1775
1776! **************************************************************************************************
1777!> \brief ...
1778!> \param basis_parameter ...
1779! **************************************************************************************************
1780 SUBROUTINE hfx_release_basis_types(basis_parameter)
1781 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1782
1783 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_release_basis_types'
1784
1785 INTEGER :: handle, i
1786
1787 CALL timeset(routinen, handle)
1788
1789 !! BASIS parameter
1790 DO i = 1, SIZE(basis_parameter)
1791 DEALLOCATE (basis_parameter(i)%nsgfl)
1792 DEALLOCATE (basis_parameter(i)%sphi_ext)
1793 END DO
1794 DEALLOCATE (basis_parameter)
1795 CALL timestop(handle)
1796
1797 END SUBROUTINE hfx_release_basis_types
1798
1799! **************************************************************************************************
1800!> \brief - Parses the memory section
1801!> \param memory_parameter ...
1802!> \param hf_sub_section ...
1803!> \param storage_id ...
1804!> \param i_thread ...
1805!> \param n_threads ...
1806!> \param para_env ...
1807!> \param irep ...
1808!> \param skip_disk ...
1809!> \param skip_in_core_forces ...
1810! **************************************************************************************************
1811 SUBROUTINE parse_memory_section(memory_parameter, hf_sub_section, storage_id, &
1812 i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
1813 TYPE(hfx_memory_type) :: memory_parameter
1814 TYPE(section_vals_type), POINTER :: hf_sub_section
1815 INTEGER, INTENT(OUT), OPTIONAL :: storage_id
1816 INTEGER, INTENT(IN), OPTIONAL :: i_thread, n_threads
1817 TYPE(mp_para_env_type), OPTIONAL :: para_env
1818 INTEGER, INTENT(IN), OPTIONAL :: irep
1819 LOGICAL, INTENT(IN) :: skip_disk, skip_in_core_forces
1820
1821 CHARACTER(LEN=512) :: error_msg
1822 CHARACTER(LEN=default_path_length) :: char_val, filename, orig_wd
1823 INTEGER :: int_val, stat
1824 LOGICAL :: check, logic_val
1825 REAL(dp) :: real_val
1826
1827 check = (PRESENT(storage_id) .EQV. PRESENT(i_thread)) .AND. &
1828 (PRESENT(storage_id) .EQV. PRESENT(n_threads)) .AND. &
1829 (PRESENT(storage_id) .EQV. PRESENT(para_env)) .AND. &
1830 (PRESENT(storage_id) .EQV. PRESENT(irep))
1831 cpassert(check)
1832
1833 ! Memory Storage
1834 CALL section_vals_val_get(hf_sub_section, "MAX_MEMORY", i_val=int_val)
1835 memory_parameter%max_memory = int_val
1836 memory_parameter%max_compression_counter = int_val*1024_int_8*128_int_8
1837 CALL section_vals_val_get(hf_sub_section, "EPS_STORAGE", r_val=real_val)
1838 memory_parameter%eps_storage_scaling = real_val
1839 IF (int_val == 0) THEN
1840 memory_parameter%do_all_on_the_fly = .true.
1841 ELSE
1842 memory_parameter%do_all_on_the_fly = .false.
1843 END IF
1844 memory_parameter%cache_size = cache_size
1845 memory_parameter%bits_max_val = bits_max_val
1846 memory_parameter%actual_memory_usage = 1
1847 IF (.NOT. skip_in_core_forces) THEN
1848 CALL section_vals_val_get(hf_sub_section, "TREAT_FORCES_IN_CORE", l_val=logic_val)
1849 memory_parameter%treat_forces_in_core = logic_val
1850 END IF
1851
1852 ! ** IF MAX_MEM == 0 overwrite this flag to false
1853 IF (memory_parameter%do_all_on_the_fly) memory_parameter%treat_forces_in_core = .false.
1854
1855 ! Disk Storage
1856 IF (.NOT. skip_disk) THEN
1857 memory_parameter%actual_memory_usage_disk = 1
1858 CALL section_vals_val_get(hf_sub_section, "MAX_DISK_SPACE", i_val=int_val)
1859 memory_parameter%max_compression_counter_disk = int_val*1024_int_8*128_int_8
1860 IF (int_val == 0) THEN
1861 memory_parameter%do_disk_storage = .false.
1862 ELSE
1863 memory_parameter%do_disk_storage = .true.
1864 END IF
1865 CALL section_vals_val_get(hf_sub_section, "STORAGE_LOCATION", c_val=char_val)
1866 CALL compress(char_val, .true.)
1867 !! Add ending / if necessary
1868
1869 IF (scan(char_val, "/", .true.) /= len_trim(char_val)) THEN
1870 WRITE (filename, '(A,A)') trim(char_val), "/"
1871 CALL compress(filename)
1872 ELSE
1873 filename = trim(char_val)
1874 END IF
1875 CALL compress(filename, .true.)
1876
1877 !! quickly check if we can write on storage_location
1878 CALL m_getcwd(orig_wd)
1879 CALL m_chdir(trim(filename), stat)
1880 IF (stat /= 0) THEN
1881 WRITE (error_msg, '(A,A,A)') "Request for disk storage failed due to unknown error while writing to ", &
1882 trim(filename), ". Please check STORAGE_LOCATION"
1883 cpabort(error_msg)
1884 END IF
1885 CALL m_chdir(orig_wd, stat)
1886
1887 memory_parameter%storage_location = filename
1888 CALL compress(memory_parameter%storage_location, .true.)
1889 ELSE
1890 memory_parameter%do_disk_storage = .false.
1891 END IF
1892 IF (PRESENT(storage_id)) THEN
1893 storage_id = (irep - 1)*para_env%num_pe*n_threads + para_env%mepos*n_threads + i_thread - 1
1894 END IF
1895 END SUBROUTINE parse_memory_section
1896
1897! **************************************************************************************************
1898!> \brief - This routine deallocates all data structures
1899!> \param x_data contains all relevant data structures for hfx runs
1900!> \par History
1901!> 09.2007 created [Manuel Guidon]
1902!> \author Manuel Guidon
1903! **************************************************************************************************
1904 SUBROUTINE hfx_release(x_data)
1905 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1906
1907 INTEGER :: i, i_thread, irep, n_rep_hf, n_threads
1908 TYPE(cp_logger_type), POINTER :: logger
1909 TYPE(hfx_type), POINTER :: actual_x_data
1910
1911!! There might be 2 hf sections
1912
1913 n_rep_hf = x_data(1, 1)%n_rep_hf
1914 n_threads = SIZE(x_data, 2)
1915
1916 IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. &
1917 x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
1918 init_t_c_g0_lmax = -1
1919 CALL free_c0()
1920 END IF
1921 DO i_thread = 1, n_threads
1922 DO irep = 1, n_rep_hf
1923 actual_x_data => x_data(irep, i_thread)
1924 DEALLOCATE (actual_x_data%neighbor_cells)
1925 DEALLOCATE (actual_x_data%distribution_energy)
1926 DEALLOCATE (actual_x_data%distribution_forces)
1927
1928 IF (actual_x_data%load_balance_parameter%blocks_initialized) THEN
1929 DEALLOCATE (actual_x_data%blocks)
1930 IF (i_thread == 1) THEN
1931 DEALLOCATE (actual_x_data%pmax_block)
1932 END IF
1933 END IF
1934
1935 IF (i_thread == 1) THEN
1936 DEALLOCATE (actual_x_data%atomic_pair_list)
1937 DEALLOCATE (actual_x_data%atomic_pair_list_forces)
1938 END IF
1939
1940 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1941 actual_x_data%screening_parameter%do_p_screening_forces) THEN
1942 IF (i_thread == 1) THEN
1943 DEALLOCATE (actual_x_data%pmax_atom)
1944 DO i = 1, SIZE(actual_x_data%initial_p)
1945 DEALLOCATE (actual_x_data%initial_p(i)%p_kind)
1946 END DO
1947 DEALLOCATE (actual_x_data%initial_p)
1948
1949 DEALLOCATE (actual_x_data%pmax_atom_forces)
1950 DO i = 1, SIZE(actual_x_data%initial_p_forces)
1951 DEALLOCATE (actual_x_data%initial_p_forces(i)%p_kind)
1952 END DO
1953 DEALLOCATE (actual_x_data%initial_p_forces)
1954 END IF
1955 DEALLOCATE (actual_x_data%map_atom_to_kind_atom)
1956 END IF
1957 IF (i_thread == 1) THEN
1958 DEALLOCATE (actual_x_data%is_assoc_atomic_block)
1959 DEALLOCATE (actual_x_data%atomic_block_offset)
1960 DEALLOCATE (actual_x_data%set_offset)
1961 DEALLOCATE (actual_x_data%block_offset)
1962 END IF
1963
1964 !! BASIS parameter
1965 CALL hfx_release_basis_types(actual_x_data%basis_parameter)
1966
1967 !MK Release libint and libderiv data structure
1968 CALL cp_libint_cleanup_eri(actual_x_data%lib)
1969 CALL cp_libint_cleanup_eri1(actual_x_data%lib_deriv)
1970 CALL cp_libint_static_cleanup()
1971
1972 !! Deallocate containers
1973 CALL dealloc_containers(actual_x_data%store_ints, actual_x_data%memory_parameter%actual_memory_usage)
1974 CALL dealloc_containers(actual_x_data%store_forces, actual_x_data%memory_parameter%actual_memory_usage)
1975
1976 !! Deallocate containers
1977 CALL hfx_init_container(actual_x_data%store_ints%maxval_container_disk, &
1978 actual_x_data%memory_parameter%actual_memory_usage_disk, &
1979 .false.)
1980 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1981 CALL close_file(unit_number=actual_x_data%store_ints%maxval_container_disk%unit, file_status="DELETE")
1982 END IF
1983 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
1984 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk)
1985
1986 DO i = 1, 64
1987 CALL hfx_init_container(actual_x_data%store_ints%integral_containers_disk(i), &
1988 actual_x_data%memory_parameter%actual_memory_usage_disk, &
1989 .false.)
1990 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1991 CALL close_file(unit_number=actual_x_data%store_ints%integral_containers_disk(i)%unit, file_status="DELETE")
1992 END IF
1993 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
1994 END DO
1995 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk)
1996
1997 ! ** screening functions
1998 IF (actual_x_data%screen_funct_is_initialized) THEN
1999 DEALLOCATE (actual_x_data%screen_funct_coeffs_set)
2000 DEALLOCATE (actual_x_data%screen_funct_coeffs_kind)
2001 DEALLOCATE (actual_x_data%pair_dist_radii_pgf)
2002 DEALLOCATE (actual_x_data%screen_funct_coeffs_pgf)
2003 actual_x_data%screen_funct_is_initialized = .false.
2004 END IF
2005
2006 ! ** maps
2007 IF (ASSOCIATED(actual_x_data%map_atoms_to_cpus)) THEN
2008 DO i = 1, SIZE(actual_x_data%map_atoms_to_cpus)
2009 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%iatom_list)
2010 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%jatom_list)
2011 END DO
2012 DEALLOCATE (actual_x_data%map_atoms_to_cpus)
2013 END IF
2014
2015 IF (actual_x_data%do_hfx_ri) THEN
2016 CALL hfx_ri_release(actual_x_data%ri_data)
2017 IF (ASSOCIATED(actual_x_data%ri_data%ri_section)) THEN
2018 logger => cp_get_default_logger()
2019 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr_dbcsr, logger, actual_x_data%ri_data%ri_section, &
2020 "PRINT%RI_INFO")
2021 END IF
2022 IF (ASSOCIATED(actual_x_data%ri_data%hfx_section)) THEN
2023 logger => cp_get_default_logger()
2024 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr, logger, actual_x_data%ri_data%hfx_section, &
2025 "HF_INFO")
2026 END IF
2027 DEALLOCATE (actual_x_data%ri_data)
2028 END IF
2029 END DO
2030
2031 END DO
2032
2033 DEALLOCATE (x_data)
2034 END SUBROUTINE hfx_release
2035
2036! **************************************************************************************************
2037!> \brief - This routine computes the neighbor cells that are taken into account
2038!> in periodic runs
2039!> \param x_data contains all relevant data structures for hfx runs
2040!> \param pbc_shells number of shells taken into account
2041!> \param cell cell
2042!> \param i_thread current thread ID
2043!> \param nkp_grid ...
2044!> \par History
2045!> 09.2007 created [Manuel Guidon]
2046!> \author Manuel Guidon
2047! **************************************************************************************************
2048 SUBROUTINE hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
2049 TYPE(hfx_type), POINTER :: x_data
2050 INTEGER, INTENT(INOUT) :: pbc_shells
2051 TYPE(cell_type), POINTER :: cell
2052 INTEGER, INTENT(IN) :: i_thread
2053 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
2054
2055 CHARACTER(LEN=512) :: error_msg
2056 CHARACTER(LEN=64) :: char_nshells
2057 INTEGER :: i, idx, ikind, ipgf, iset, ishell, j, jkind, jpgf, jset, jshell, k, kshell, l, &
2058 m(3), max_shell, nkp(3), nseta, nsetb, perd(3), total_number_of_cells, ub, ub_max
2059 INTEGER, DIMENSION(:), POINTER :: la_max, lb_max, npgfa, npgfb
2060 LOGICAL :: do_kpoints, image_cell_found, &
2061 nothing_more_to_add
2062 REAL(dp) :: cross_product(3), dist_min, distance(14), l_min, normal(3, 6), p(3, 14), &
2063 plane_vector(3, 2), point_in_plane(3), r(3), r1, r_max, r_max_stress, s(3), x, y, z, zeta1
2064 REAL(dp), DIMENSION(:, :), POINTER :: zeta, zetb
2065 TYPE(hfx_cell_type), ALLOCATABLE, DIMENSION(:) :: tmp_neighbor_cells
2066
2067 total_number_of_cells = 0
2068
2069 nkp = 1
2070 IF (PRESENT(nkp_grid)) nkp = nkp_grid
2071 do_kpoints = any(nkp > 1)
2072
2073 ! ** Check some settings
2074 IF (i_thread == 1) THEN
2075 IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. &
2076 x_data%potential_parameter%potential_type /= do_potential_short .AND. &
2077 x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. &
2078 x_data%potential_parameter%potential_type /= do_potential_id) THEN
2079 CALL cp_warn(__location__, &
2080 "Periodic Hartree Fock calculation requested without use "// &
2081 "of a truncated or shortrange potential. This may lead to unphysical total energies. "// &
2082 "Use a truncated potential to avoid possible problems.")
2083 ELSE IF (x_data%potential_parameter%potential_type /= do_potential_id) THEN
2084 !If k-points, use the Born-von Karman super cell as reference
2085 l_min = min(real(nkp(1), dp)*plane_distance(1, 0, 0, cell), &
2086 REAL(nkp(2), dp)*plane_distance(0, 1, 0, cell), &
2087 REAL(nkp(3), dp)*plane_distance(0, 0, 1, cell))
2088 l_min = 0.5_dp*l_min
2089 IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
2090 IF (.NOT. do_kpoints) THEN
2091 CALL cp_warn(__location__, &
2092 "Periodic Hartree Fock calculation requested with the use "// &
2093 "of a truncated or shortrange potential. The cutoff radius is larger than half "// &
2094 "the minimal cell dimension. This may lead to unphysical "// &
2095 "total energies. Reduce the cutoff radius in order to avoid "// &
2096 "possible problems.")
2097 ELSE
2098 CALL cp_warn(__location__, &
2099 "K-point Hartree-Fock calculation requested with the use of a "// &
2100 "truncated or shortrange potential. The cutoff radius is larger than "// &
2101 "half the minimal Born-von Karman supercell dimension. This may lead "// &
2102 "to unphysical total energies. Reduce the cutoff radius or increase "// &
2103 "the number of K-points in order to avoid possible problems.")
2104 END IF
2105 END IF
2106 END IF
2107 END IF
2108
2109 SELECT CASE (x_data%potential_parameter%potential_type)
2110 CASE (do_potential_truncated, do_potential_mix_cl_trunc, do_potential_short)
2111 r_max = 0.0_dp
2112 DO ikind = 1, SIZE(x_data%basis_parameter)
2113 la_max => x_data%basis_parameter(ikind)%lmax
2114 zeta => x_data%basis_parameter(ikind)%zet
2115 nseta = x_data%basis_parameter(ikind)%nset
2116 npgfa => x_data%basis_parameter(ikind)%npgf
2117 DO jkind = 1, SIZE(x_data%basis_parameter)
2118 lb_max => x_data%basis_parameter(jkind)%lmax
2119 zetb => x_data%basis_parameter(jkind)%zet
2120 nsetb = x_data%basis_parameter(jkind)%nset
2121 npgfb => x_data%basis_parameter(jkind)%npgf
2122 DO iset = 1, nseta
2123 DO jset = 1, nsetb
2124 DO ipgf = 1, npgfa(iset)
2125 DO jpgf = 1, npgfb(jset)
2126 zeta1 = zeta(ipgf, iset) + zetb(jpgf, jset)
2127 r1 = 1.0_dp/sqrt(zeta1)*mul_fact(la_max(iset) + lb_max(jset))* &
2128 sqrt(-log(x_data%screening_parameter%eps_schwarz))
2129 r_max = max(r1, r_max)
2130 END DO
2131 END DO
2132 END DO
2133 END DO
2134 END DO
2135 END DO
2136
2137 r_max = 2.0_dp*r_max + x_data%potential_parameter%cutoff_radius
2138 nothing_more_to_add = .false.
2139 max_shell = 0
2140 total_number_of_cells = 0
2141 ub = 1
2142 DEALLOCATE (x_data%neighbor_cells)
2143 ALLOCATE (x_data%neighbor_cells(1))
2144 x_data%neighbor_cells(1)%cell = 0.0_dp
2145 x_data%neighbor_cells(1)%cell_r = 0.0_dp
2146
2147 ! ** What follows is kind of a ray tracing algorithm
2148 ! ** Given a image cell (ishell, jshell, kshell) we try to figure out the
2149 ! ** shortest distance of this image cell to the basic unit cell (0,0,0), i.e. the point
2150 ! ** (0.0, 0.0, 0.0)
2151 ! ** This is achieved by checking the 8 Corners of the cell, and, in addition, the shortest distance
2152 ! ** to all 6 faces. The faces are only taken into account if the penetration point of the normal
2153 ! ** to the plane defined by a face lies within this face.
2154 ! ** This is very fast, because no trigonometric functions are being used
2155 ! ** The points are defined as follows
2156 ! **
2157 ! **
2158 ! ** _________________________
2159 ! ** /P4____________________P8/|
2160 ! ** / / ___________________/ / |
2161 ! ** / / /| | / / | z
2162 ! ** / / / | | / / . | /|\ _ y
2163 ! ** / / /| | | / / /| | | /|
2164 ! ** / / / | | | / / / | | | /
2165 ! ** / / / | | | / / /| | | | /
2166 ! ** / /_/___| | |__________/ / / | | | |/
2167 ! ** /P2______| | |_________P6/ / | | | ----------> x
2168 ! ** | _______| | |_________| | | | | |
2169 ! ** | | | | | |________________| | |
2170 ! ** | | | |P3___________________P7 |
2171 ! ** | | | / / _________________ / /
2172 ! ** | | | / / / | | |/ / /
2173 ! ** | | | / / / | | | / /
2174 ! ** | | |/ / / | | |/ /
2175 ! ** | | | / / | | ' /
2176 ! ** | | |/_/_______________| | /
2177 ! ** | |____________________| | /
2178 ! ** |P1_____________________P5/
2179 ! **
2180 ! **
2181
2182 DO WHILE (.NOT. nothing_more_to_add)
2183 ! Calculate distances to the eight points P1 to P8
2184 image_cell_found = .false.
2185 ALLOCATE (tmp_neighbor_cells(1:ub))
2186 DO i = 1, ub - 1
2187 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2188 END DO
2189 ub_max = (2*max_shell + 1)**3
2190 DEALLOCATE (x_data%neighbor_cells)
2191 ALLOCATE (x_data%neighbor_cells(1:ub_max))
2192 DO i = 1, ub - 1
2193 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2194 END DO
2195 DO i = ub, ub_max
2196 x_data%neighbor_cells(i)%cell = 0.0_dp
2197 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2198 END DO
2199
2200 DEALLOCATE (tmp_neighbor_cells)
2201
2202 perd(1:3) = x_data%periodic_parameter%perd(1:3)
2203
2204 DO ishell = -max_shell*perd(1), max_shell*perd(1)
2205 DO jshell = -max_shell*perd(2), max_shell*perd(2)
2206 DO kshell = -max_shell*perd(3), max_shell*perd(3)
2207 IF (max(abs(ishell), abs(jshell), abs(kshell)) /= max_shell) cycle
2208 idx = 0
2209 DO j = 0, 1
2210 x = -1.0_dp/2.0_dp + j*1.0_dp
2211 DO k = 0, 1
2212 y = -1.0_dp/2.0_dp + k*1.0_dp
2213 DO l = 0, 1
2214 z = -1.0_dp/2.0_dp + l*1.0_dp
2215 idx = idx + 1
2216 p(1, idx) = x + ishell
2217 p(2, idx) = y + jshell
2218 p(3, idx) = z + kshell
2219 CALL scaled_to_real(r, p(:, idx), cell)
2220 distance(idx) = sqrt(sum(r**2))
2221 p(1:3, idx) = r
2222 END DO
2223 END DO
2224 END DO
2225 ! Now check distance to Faces and only take them into account if the base point lies within quadrilateral
2226
2227 ! Face A (1342) 1 is the reference
2228 idx = idx + 1
2229 plane_vector(:, 1) = p(:, 3) - p(:, 1)
2230 plane_vector(:, 2) = p(:, 2) - p(:, 1)
2231 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2232 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2233 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2234 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2235 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2236
2237 IF (point_is_in_quadrilateral(p(:, 1), p(:, 3), p(:, 4), p(:, 2), point_in_plane)) THEN
2238 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2239 ELSE
2240 distance(idx) = huge(distance(idx))
2241 END IF
2242
2243 ! Face B (1562) 1 is the reference
2244 idx = idx + 1
2245 plane_vector(:, 1) = p(:, 2) - p(:, 1)
2246 plane_vector(:, 2) = p(:, 5) - p(:, 1)
2247 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2248 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2249 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2250 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2251 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2252
2253 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 6), p(:, 2), point_in_plane)) THEN
2254 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2255 ELSE
2256 distance(idx) = huge(distance(idx))
2257 END IF
2258
2259 ! Face C (5786) 5 is the reference
2260 idx = idx + 1
2261 plane_vector(:, 1) = p(:, 7) - p(:, 5)
2262 plane_vector(:, 2) = p(:, 6) - p(:, 5)
2263 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2264 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2265 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2266 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2267 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2268
2269 IF (point_is_in_quadrilateral(p(:, 5), p(:, 7), p(:, 8), p(:, 6), point_in_plane)) THEN
2270 distance(idx) = abs(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2271 ELSE
2272 distance(idx) = huge(distance(idx))
2273 END IF
2274
2275 ! Face D (3784) 3 is the reference
2276 idx = idx + 1
2277 plane_vector(:, 1) = p(:, 7) - p(:, 3)
2278 plane_vector(:, 2) = p(:, 4) - p(:, 3)
2279 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2280 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2281 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2282 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2283 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2284
2285 IF (point_is_in_quadrilateral(p(:, 3), p(:, 7), p(:, 8), p(:, 4), point_in_plane)) THEN
2286 distance(idx) = abs(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2287 ELSE
2288 distance(idx) = huge(distance(idx))
2289 END IF
2290
2291 ! Face E (2684) 2 is the reference
2292 idx = idx + 1
2293 plane_vector(:, 1) = p(:, 6) - p(:, 2)
2294 plane_vector(:, 2) = p(:, 4) - p(:, 2)
2295 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2296 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2297 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2298 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2299 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2300
2301 IF (point_is_in_quadrilateral(p(:, 2), p(:, 6), p(:, 8), p(:, 4), point_in_plane)) THEN
2302 distance(idx) = abs(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2303 ELSE
2304 distance(idx) = huge(distance(idx))
2305 END IF
2306
2307 ! Face F (1573) 1 is the reference
2308 idx = idx + 1
2309 plane_vector(:, 1) = p(:, 5) - p(:, 1)
2310 plane_vector(:, 2) = p(:, 3) - p(:, 1)
2311 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2312 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2313 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2314 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2315 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2316
2317 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 7), p(:, 3), point_in_plane)) THEN
2318 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2319 ELSE
2320 distance(idx) = huge(distance(idx))
2321 END IF
2322
2323 dist_min = minval(distance)
2324 IF (max_shell == 0) THEN
2325 image_cell_found = .true.
2326 END IF
2327 IF (dist_min < r_max) THEN
2328 total_number_of_cells = total_number_of_cells + 1
2329 x_data%neighbor_cells(ub)%cell = real((/ishell, jshell, kshell/), dp)
2330 ub = ub + 1
2331 image_cell_found = .true.
2332 END IF
2333
2334 END DO
2335 END DO
2336 END DO
2337 IF (image_cell_found) THEN
2338 max_shell = max_shell + 1
2339 ELSE
2340 nothing_more_to_add = .true.
2341 END IF
2342 END DO
2343 ! now remove what is not needed
2344 ALLOCATE (tmp_neighbor_cells(total_number_of_cells))
2345 DO i = 1, ub - 1
2346 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2347 END DO
2348 DEALLOCATE (x_data%neighbor_cells)
2349 ! If we only need the supercell, total_number_of_cells is still 0, repair
2350 IF (total_number_of_cells == 0) THEN
2351 total_number_of_cells = 1
2352 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2353 DO i = 1, total_number_of_cells
2354 x_data%neighbor_cells(i)%cell = 0.0_dp
2355 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2356 END DO
2357 ELSE
2358 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2359 DO i = 1, total_number_of_cells
2360 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2361 END DO
2362 END IF
2363 DEALLOCATE (tmp_neighbor_cells)
2364
2365 IF (x_data%periodic_parameter%number_of_shells == do_hfx_auto_shells) THEN
2366 ! Do nothing
2367 ELSE
2368 total_number_of_cells = 0
2369 DO i = 0, x_data%periodic_parameter%number_of_shells
2370 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2371 END DO
2372 IF (total_number_of_cells < SIZE(x_data%neighbor_cells)) THEN
2373 IF (i_thread == 1) THEN
2374
2375 WRITE (char_nshells, '(I3)') SIZE(x_data%neighbor_cells)
2376 WRITE (error_msg, '(A,A,A)') "Periodic Hartree Fock calculation requested with use "// &
2377 "of a truncated potential. The number of shells to be considered "// &
2378 "might be too small. CP2K conservatively estimates to need "//trim(char_nshells)//" periodic images "// &
2379 "Please carefully check if you get converged results."
2380 cpwarn(error_msg)
2381 END IF
2382 END IF
2383 total_number_of_cells = 0
2384 DO i = 0, x_data%periodic_parameter%number_of_shells
2385 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2386 END DO
2387 DEALLOCATE (x_data%neighbor_cells)
2388
2389 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2390 m = 0
2391 i = 1
2392 DO WHILE (sum(m**2) <= x_data%periodic_parameter%number_of_shells)
2393 x_data%neighbor_cells(i)%cell = real(m, dp)
2394 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2395 i = i + 1
2396 END DO
2397 END IF
2398 CASE DEFAULT
2399 total_number_of_cells = 0
2400 IF (pbc_shells == -1) pbc_shells = 0
2401 DO i = 0, pbc_shells
2402 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2403 END DO
2404 DEALLOCATE (x_data%neighbor_cells)
2405
2406 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2407
2408 m = 0
2409 i = 1
2410 DO WHILE (sum(m**2) <= pbc_shells)
2411 x_data%neighbor_cells(i)%cell = real(m, dp)
2412 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2413 i = i + 1
2414 END DO
2415 END SELECT
2416
2417 ! ** Transform into real coord
2418 DO i = 1, SIZE(x_data%neighbor_cells)
2419 r = 0.0_dp
2420 x_data%neighbor_cells(i)%cell_r(:) = 0.0_dp
2421 s = x_data%neighbor_cells(i)%cell(:)
2422 CALL scaled_to_real(x_data%neighbor_cells(i)%cell_r, s, cell)
2423 END DO
2424 x_data%periodic_parameter%number_of_shells = pbc_shells
2425
2426 r_max_stress = 0.0_dp
2427 DO i = 1, SIZE(x_data%neighbor_cells)
2428 r_max_stress = max(r_max_stress, maxval(abs(x_data%neighbor_cells(i)%cell_r(:))))
2429 END DO
2430 r_max_stress = r_max_stress + abs(maxval(cell%hmat(:, :)))
2431 x_data%periodic_parameter%R_max_stress = r_max_stress
2432
2433 END SUBROUTINE hfx_create_neighbor_cells
2434
2435 ! performs a fuzzy check of being in a quadrilateral
2436! **************************************************************************************************
2437!> \brief ...
2438!> \param A ...
2439!> \param B ...
2440!> \param C ...
2441!> \param D ...
2442!> \param P ...
2443!> \return ...
2444! **************************************************************************************************
2445 FUNCTION point_is_in_quadrilateral(A, B, C, D, P)
2446 REAL(dp) :: a(3), b(3), c(3), d(3), p(3)
2447 LOGICAL :: point_is_in_quadrilateral
2448
2449 REAL(dp), PARAMETER :: fuzzy = 1000.0_dp*epsilon(1.0_dp)
2450
2451 REAL(dp) :: dot00, dot01, dot02, dot11, dot12, &
2452 invdenom, u, v, v0(3), v1(3), v2(3)
2453
2454 point_is_in_quadrilateral = .false.
2455
2456 ! ** Check for both triangles ABC and ACD
2457 ! **
2458 ! ** D -------------- C
2459 ! ** / /
2460 ! ** / /
2461 ! ** A----------------B
2462 ! **
2463 ! **
2464 ! **
2465
2466 ! ** ABC
2467
2468 v0 = d - a
2469 v1 = c - a
2470 v2 = p - a
2471
2472 ! ** Compute dot products
2473 dot00 = dot_product(v0, v0)
2474 dot01 = dot_product(v0, v1)
2475 dot02 = dot_product(v0, v2)
2476 dot11 = dot_product(v1, v1)
2477 dot12 = dot_product(v1, v2)
2478
2479 ! ** Compute barycentric coordinates
2480 invdenom = 1/(dot00*dot11 - dot01*dot01)
2481 u = (dot11*dot02 - dot01*dot12)*invdenom
2482 v = (dot00*dot12 - dot01*dot02)*invdenom
2483 ! ** Check if point is in triangle
2484 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2485 point_is_in_quadrilateral = .true.
2486 RETURN
2487 END IF
2488 v0 = c - a
2489 v1 = b - a
2490 v2 = p - a
2491
2492 ! ** Compute dot products
2493 dot00 = dot_product(v0, v0)
2494 dot01 = dot_product(v0, v1)
2495 dot02 = dot_product(v0, v2)
2496 dot11 = dot_product(v1, v1)
2497 dot12 = dot_product(v1, v2)
2498
2499 ! ** Compute barycentric coordinates
2500 invdenom = 1/(dot00*dot11 - dot01*dot01)
2501 u = (dot11*dot02 - dot01*dot12)*invdenom
2502 v = (dot00*dot12 - dot01*dot02)*invdenom
2503
2504 ! ** Check if point is in triangle
2505 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2506 point_is_in_quadrilateral = .true.
2507 RETURN
2508 END IF
2509
2510 END FUNCTION point_is_in_quadrilateral
2511
2512! **************************************************************************************************
2513!> \brief - This routine deletes all list entries in a container in order to
2514!> deallocate the memory.
2515!> \param container container that contains the compressed elements
2516!> \param memory_usage ...
2517!> \param do_disk_storage ...
2518!> \par History
2519!> 10.2007 created [Manuel Guidon]
2520!> \author Manuel Guidon
2521! **************************************************************************************************
2522 SUBROUTINE hfx_init_container(container, memory_usage, do_disk_storage)
2523 TYPE(hfx_container_type) :: container
2524 INTEGER :: memory_usage
2525 LOGICAL :: do_disk_storage
2526
2527 TYPE(hfx_container_node), POINTER :: current, next
2528
2529!! DEALLOCATE memory
2530
2531 current => container%first
2532 DO WHILE (ASSOCIATED(current))
2533 next => current%next
2534 DEALLOCATE (current)
2535 current => next
2536 END DO
2537
2538 !! Allocate first list entry, init members
2539 ALLOCATE (container%first)
2540 container%first%prev => null()
2541 container%first%next => null()
2542 container%current => container%first
2543 container%current%data = 0
2544 container%element_counter = 1
2545 memory_usage = 1
2546
2547 IF (do_disk_storage) THEN
2548 !! close the file, if this is no the first time
2549 IF (container%unit /= -1) THEN
2550 CALL close_file(unit_number=container%unit)
2551 END IF
2552 CALL open_file(file_name=trim(container%filename), file_status="UNKNOWN", file_form="UNFORMATTED", file_action="WRITE", &
2553 unit_number=container%unit)
2554 END IF
2555
2556 END SUBROUTINE hfx_init_container
2557
2558! **************************************************************************************************
2559!> \brief - This routine stores the data obtained from the load balance routine
2560!> for the energy
2561!> \param ptr_to_distr contains data to store
2562!> \param x_data contains all relevant data structures for hfx runs
2563!> \par History
2564!> 09.2007 created [Manuel Guidon]
2565!> \author Manuel Guidon
2566! **************************************************************************************************
2567 SUBROUTINE hfx_set_distr_energy(ptr_to_distr, x_data)
2568 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2569 TYPE(hfx_type), POINTER :: x_data
2570
2571 DEALLOCATE (x_data%distribution_energy)
2572
2573 ALLOCATE (x_data%distribution_energy(SIZE(ptr_to_distr)))
2574 x_data%distribution_energy = ptr_to_distr
2575
2576 END SUBROUTINE hfx_set_distr_energy
2577
2578! **************************************************************************************************
2579!> \brief - This routine stores the data obtained from the load balance routine
2580!> for the forces
2581!> \param ptr_to_distr contains data to store
2582!> \param x_data contains all relevant data structures for hfx runs
2583!> \par History
2584!> 09.2007 created [Manuel Guidon]
2585!> \author Manuel Guidon
2586! **************************************************************************************************
2587 SUBROUTINE hfx_set_distr_forces(ptr_to_distr, x_data)
2588 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2589 TYPE(hfx_type), POINTER :: x_data
2590
2591 DEALLOCATE (x_data%distribution_forces)
2592
2593 ALLOCATE (x_data%distribution_forces(SIZE(ptr_to_distr)))
2594 x_data%distribution_forces = ptr_to_distr
2595
2596 END SUBROUTINE hfx_set_distr_forces
2597
2598! **************************************************************************************************
2599!> \brief - resets the maximum memory usage for a HFX calculation subtracting
2600!> all relevant buffers from the input MAX_MEM value and add 10% of
2601!> safety margin
2602!> \param memory_parameter Memory information
2603!> \param subtr_size_mb size of buffers in MiB
2604!> \par History
2605!> 02.2009 created [Manuel Guidon]
2606!> \author Manuel Guidon
2607! **************************************************************************************************
2608 SUBROUTINE hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
2609
2610 TYPE(hfx_memory_type) :: memory_parameter
2611 INTEGER(int_8), INTENT(IN) :: subtr_size_mb
2612
2613 INTEGER(int_8) :: max_memory
2614
2615 max_memory = memory_parameter%max_memory
2616 max_memory = max_memory - subtr_size_mb
2617 IF (max_memory <= 0) THEN
2618 memory_parameter%do_all_on_the_fly = .true.
2619 memory_parameter%max_compression_counter = 0
2620 ELSE
2621 memory_parameter%do_all_on_the_fly = .false.
2622 memory_parameter%max_compression_counter = max_memory*1024_int_8*128_int_8
2623 END IF
2624 END SUBROUTINE hfx_reset_memory_usage_counter
2625
2626! **************************************************************************************************
2627!> \brief - This routine prints some information on HFX
2628!> \param x_data contains all relevant data structures for hfx runs
2629!> \param hfx_section HFX input section
2630!> \par History
2631!> 03.2008 created [Manuel Guidon]
2632!> \author Manuel Guidon
2633! **************************************************************************************************
2634 SUBROUTINE hfx_print_std_info(x_data, hfx_section)
2635 TYPE(hfx_type), POINTER :: x_data
2636 TYPE(section_vals_type), POINTER :: hfx_section
2637
2638 INTEGER :: iw
2639 TYPE(cp_logger_type), POINTER :: logger
2640
2641 NULLIFY (logger)
2642 logger => cp_get_default_logger()
2643
2644 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2645 extension=".scfLog")
2646
2647 IF (iw > 0) THEN
2648 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2649 "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2650 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2651 "HFX_INFO| EPS_SCHWARZ_FORCES ", x_data%screening_parameter%eps_schwarz_forces
2652 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2653 "HFX_INFO| EPS_STORAGE_SCALING: ", x_data%memory_parameter%eps_storage_scaling
2654 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2655 "HFX_INFO| NBINS: ", x_data%load_balance_parameter%nbins
2656 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2657 "HFX_INFO| BLOCK_SIZE: ", x_data%load_balance_parameter%block_size
2658 IF (x_data%periodic_parameter%do_periodic) THEN
2659 IF (x_data%periodic_parameter%mode == -1) THEN
2660 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2661 "HFX_INFO| NUMBER_OF_SHELLS: ", "AUTO"
2662 ELSE
2663 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2664 "HFX_INFO| NUMBER_OF_SHELLS: ", x_data%periodic_parameter%mode
2665 END IF
2666 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2667 "HFX_INFO| Number of periodic shells considered: ", x_data%periodic_parameter%number_of_shells
2668 WRITE (unit=iw, fmt="((T3,A,T61,I20),/)") &
2669 "HFX_INFO| Number of periodic cells considered: ", SIZE(x_data%neighbor_cells)
2670 ELSE
2671 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2672 "HFX_INFO| Number of periodic shells considered: ", "NONE"
2673 WRITE (unit=iw, fmt="((T3,A,T77,A),/)") &
2674 "HFX_INFO| Number of periodic cells considered: ", "NONE"
2675 END IF
2676 END IF
2677 END SUBROUTINE hfx_print_std_info
2678
2679! **************************************************************************************************
2680!> \brief ...
2681!> \param ri_data ...
2682!> \param hfx_section ...
2683! **************************************************************************************************
2684 SUBROUTINE hfx_print_ri_info(ri_data, hfx_section)
2685 TYPE(hfx_ri_type), POINTER :: ri_data
2686 TYPE(section_vals_type), POINTER :: hfx_section
2687
2688 INTEGER :: iw
2689 REAL(dp) :: rc_ang
2690 TYPE(cp_logger_type), POINTER :: logger
2691 TYPE(section_vals_type), POINTER :: ri_section
2692
2693 NULLIFY (logger, ri_section)
2694 logger => cp_get_default_logger()
2695
2696 ri_section => ri_data%ri_section
2697
2698 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2699 extension=".scfLog")
2700
2701 IF (iw > 0) THEN
2702
2703 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
2704 SELECT CASE (ri_metric%potential_type)
2705 CASE (do_potential_coulomb)
2706 WRITE (unit=iw, fmt="(/T3,A,T74,A)") &
2707 "HFX_RI_INFO| RI metric: ", "COULOMB"
2708 CASE (do_potential_short)
2709 WRITE (unit=iw, fmt="(T3,A,T71,A)") &
2710 "HFX_RI_INFO| RI metric: ", "SHORTRANGE"
2711 WRITE (iw, '(T3,A,T61,F20.10)') &
2712 "HFX_RI_INFO| Omega: ", ri_metric%omega
2713 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2714 WRITE (iw, '(T3,A,T61,F20.10)') &
2715 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2716 CASE (do_potential_long)
2717 WRITE (unit=iw, fmt="(T3,A,T72,A)") &
2718 "HFX_RI_INFO| RI metric: ", "LONGRANGE"
2719 WRITE (iw, '(T3,A,T61,F20.10)') &
2720 "HFX_RI_INFO| Omega: ", ri_metric%omega
2721 CASE (do_potential_id)
2722 WRITE (unit=iw, fmt="(T3,A,T73,A)") &
2723 "HFX_RI_INFO| RI metric: ", "OVERLAP"
2724 CASE (do_potential_truncated)
2725 WRITE (unit=iw, fmt="(T3,A,T72,A)") &
2726 "HFX_RI_INFO| RI metric: ", "TRUNCATED COULOMB"
2727 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2728 WRITE (iw, '(T3,A,T61,F20.10)') &
2729 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2730 END SELECT
2731
2732 END associate
2733 SELECT CASE (ri_data%flavor)
2734 CASE (ri_mo)
2735 WRITE (unit=iw, fmt="(T3, A, T79, A)") &
2736 "HFX_RI_INFO| RI flavor: ", "MO"
2737 CASE (ri_pmat)
2738 WRITE (unit=iw, fmt="(T3, A, T78, A)") &
2739 "HFX_RI_INFO| RI flavor: ", "RHO"
2740 END SELECT
2741 SELECT CASE (ri_data%t2c_method)
2742 CASE (hfx_ri_do_2c_iter)
2743 WRITE (unit=iw, fmt="(T3, A, T69, A)") &
2744 "HFX_RI_INFO| Matrix SQRT/INV", "DBCSR / iter"
2745 CASE (hfx_ri_do_2c_diag)
2746 WRITE (unit=iw, fmt="(T3, A, T65, A)") &
2747 "HFX_RI_INFO| Matrix SQRT/INV", "Dense / diag"
2748 END SELECT
2749 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2750 "HFX_RI_INFO| EPS_FILTER", ri_data%filter_eps
2751 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2752 "HFX_RI_INFO| EPS_FILTER 2-center", ri_data%filter_eps_2c
2753 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2754 "HFX_RI_INFO| EPS_FILTER storage", ri_data%filter_eps_storage
2755 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2756 "HFX_RI_INFO| EPS_FILTER MO", ri_data%filter_eps_mo
2757 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2758 "HFX_RI_INFO| EPS_PGF_ORB", ri_data%eps_pgf_orb
2759 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2760 "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
2761 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2762 "HFX_RI_INFO| EPS_SCHWARZ_FORCES: ", ri_data%eps_schwarz_forces
2763 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2764 "HFX_RI_INFO| Minimum block size", ri_data%min_bsize
2765 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2766 "HFX_RI_INFO| MO block size", ri_data%max_bsize_MO
2767 WRITE (unit=iw, fmt="(T3, A, T79, I2)") &
2768 "HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
2769 END IF
2770
2771 END SUBROUTINE
2772
2773! **************************************************************************************************
2774!> \brief ...
2775!> \param x_data ...
2776!> \param hfx_section ...
2777!> \param i_rep ...
2778! **************************************************************************************************
2779 SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep)
2780 TYPE(hfx_type), POINTER :: x_data
2781 TYPE(section_vals_type), POINTER :: hfx_section
2782 INTEGER, INTENT(IN) :: i_rep
2783
2784 INTEGER :: iw
2785 REAL(dp) :: rc_ang
2786 TYPE(cp_logger_type), POINTER :: logger
2787
2788 NULLIFY (logger)
2789 logger => cp_get_default_logger()
2790
2791 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2792 extension=".scfLog")
2793
2794 IF (iw > 0) THEN
2795 WRITE (unit=iw, fmt="(/,(T3,A,T61,I20))") &
2796 "HFX_INFO| Replica ID: ", i_rep
2797
2798 WRITE (iw, '(T3,A,T61,F20.10)') &
2799 "HFX_INFO| FRACTION: ", x_data%general_parameter%fraction
2800 SELECT CASE (x_data%potential_parameter%potential_type)
2801 CASE (do_potential_coulomb)
2802 WRITE (unit=iw, fmt="((T3,A,T74,A))") &
2803 "HFX_INFO| Interaction Potential: ", "COULOMB"
2804 CASE (do_potential_short)
2805 WRITE (unit=iw, fmt="((T3,A,T71,A))") &
2806 "HFX_INFO| Interaction Potential: ", "SHORTRANGE"
2807 WRITE (iw, '(T3,A,T61,F20.10)') &
2808 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2809 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2810 WRITE (iw, '(T3,A,T61,F20.10)') &
2811 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2812 CASE (do_potential_long)
2813 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2814 "HFX_INFO| Interaction Potential: ", "LONGRANGE"
2815 WRITE (iw, '(T3,A,T61,F20.10)') &
2816 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2817 CASE (do_potential_mix_cl)
2818 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2819 "HFX_INFO| Interaction Potential: ", "MIX_CL"
2820 WRITE (iw, '(T3,A,T61,F20.10)') &
2821 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2822 WRITE (iw, '(T3,A,T61,F20.10)') &
2823 "HFX_INFO| SCALE_COULOMB: ", x_data%potential_parameter%scale_coulomb
2824 WRITE (iw, '(T3,A,T61,F20.10)') &
2825 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2826 CASE (do_potential_gaussian)
2827 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2828 "HFX_INFO| Interaction Potential: ", "GAUSSIAN"
2829 WRITE (iw, '(T3,A,T61,F20.10)') &
2830 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2831 CASE (do_potential_mix_lg)
2832 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2833 "HFX_INFO| Interaction Potential: ", "MIX_LG"
2834 WRITE (iw, '(T3,A,T61,F20.10)') &
2835 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2836 WRITE (iw, '(T3,A,T61,F20.10)') &
2837 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2838 WRITE (iw, '(T3,A,T61,F20.10)') &
2839 "HFX_INFO| SCALE_GAUSSIAN: ", x_data%potential_parameter%scale_gaussian
2840 CASE (do_potential_id)
2841 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2842 "HFX_INFO| Interaction Potential: ", "IDENTITY"
2843 CASE (do_potential_truncated)
2844 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2845 "HFX_INFO| Interaction Potential: ", "TRUNCATED"
2846 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2847 WRITE (iw, '(T3,A,T61,F20.10)') &
2848 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2849 CASE (do_potential_mix_cl_trunc)
2850 WRITE (unit=iw, fmt="((T3,A,T65,A))") &
2851 "HFX_INFO| Interaction Potential: ", "TRUNCATED MIX_CL"
2852 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2853 WRITE (iw, '(T3,A,T61,F20.10)') &
2854 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2855 END SELECT
2856
2857 END IF
2858 IF (x_data%do_hfx_ri) THEN
2859 CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
2860 ELSE
2861 CALL hfx_print_std_info(x_data, hfx_section)
2862 END IF
2863
2864 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2865 "HF_INFO")
2866 END SUBROUTINE
2867
2868! **************************************************************************************************
2869!> \brief ...
2870!> \param DATA ...
2871!> \param memory_usage ...
2872! **************************************************************************************************
2873 SUBROUTINE dealloc_containers(DATA, memory_usage)
2874 TYPE(hfx_compression_type) :: data
2875 INTEGER :: memory_usage
2876
2877 INTEGER :: bin, i
2878
2879 DO bin = 1, SIZE(data%maxval_container)
2880 CALL hfx_init_container(data%maxval_container(bin), memory_usage, &
2881 .false.)
2882 DEALLOCATE (data%maxval_container(bin)%first)
2883 END DO
2884 DEALLOCATE (data%maxval_container)
2885 DEALLOCATE (data%maxval_cache)
2886
2887 DO bin = 1, SIZE(data%integral_containers, 2)
2888 DO i = 1, 64
2889 CALL hfx_init_container(data%integral_containers(i, bin), memory_usage, &
2890 .false.)
2891 DEALLOCATE (data%integral_containers(i, bin)%first)
2892 END DO
2893 END DO
2894 DEALLOCATE (data%integral_containers)
2895
2896 DEALLOCATE (data%integral_caches)
2897
2898 END SUBROUTINE dealloc_containers
2899
2900! **************************************************************************************************
2901!> \brief ...
2902!> \param DATA ...
2903!> \param bin_size ...
2904! **************************************************************************************************
2905 SUBROUTINE alloc_containers(DATA, bin_size)
2906 TYPE(hfx_compression_type) :: data
2907 INTEGER, INTENT(IN) :: bin_size
2908
2909 INTEGER :: bin, i
2910
2911 ALLOCATE (data%maxval_cache(bin_size))
2912 DO bin = 1, bin_size
2913 data%maxval_cache(bin)%element_counter = 1
2914 END DO
2915 ALLOCATE (data%maxval_container(bin_size))
2916 DO bin = 1, bin_size
2917 ALLOCATE (data%maxval_container(bin)%first)
2918 data%maxval_container(bin)%first%prev => null()
2919 data%maxval_container(bin)%first%next => null()
2920 data%maxval_container(bin)%current => data%maxval_container(bin)%first
2921 data%maxval_container(bin)%current%data = 0
2922 data%maxval_container(bin)%element_counter = 1
2923 END DO
2924
2925 ALLOCATE (data%integral_containers(64, bin_size))
2926 ALLOCATE (data%integral_caches(64, bin_size))
2927
2928 DO bin = 1, bin_size
2929 DO i = 1, 64
2930 data%integral_caches(i, bin)%element_counter = 1
2931 data%integral_caches(i, bin)%data = 0
2932 ALLOCATE (data%integral_containers(i, bin)%first)
2933 data%integral_containers(i, bin)%first%prev => null()
2934 data%integral_containers(i, bin)%first%next => null()
2935 data%integral_containers(i, bin)%current => data%integral_containers(i, bin)%first
2936 data%integral_containers(i, bin)%current%data = 0
2937 data%integral_containers(i, bin)%element_counter = 1
2938 END DO
2939 END DO
2940
2941 END SUBROUTINE alloc_containers
2942
2943! **************************************************************************************************
2944!> \brief Compares the non-technical parts of two HFX input section and check whether they are the same
2945!> Ignore things that would not change results (MEMORY, LOAD_BALANCE)
2946!> \param hfx_section1 ...
2947!> \param hfx_section2 ...
2948!> \param is_identical ...
2949!> \param same_except_frac ...
2950!> \return ...
2951! **************************************************************************************************
2952 SUBROUTINE compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
2953
2954 TYPE(section_vals_type), POINTER :: hfx_section1, hfx_section2
2955 LOGICAL, INTENT(OUT) :: is_identical
2956 LOGICAL, INTENT(OUT), OPTIONAL :: same_except_frac
2957
2958 CHARACTER(LEN=default_path_length) :: cval1, cval2
2959 INTEGER :: irep, ival1, ival2, n_rep_hf1, n_rep_hf2
2960 LOGICAL :: lval1, lval2
2961 REAL(dp) :: rval1, rval2
2962 TYPE(section_vals_type), POINTER :: hfx_sub_section1, hfx_sub_section2
2963
2964 is_identical = .true.
2965 IF (PRESENT(same_except_frac)) same_except_frac = .false.
2966
2967 CALL section_vals_get(hfx_section1, n_repetition=n_rep_hf1)
2968 CALL section_vals_get(hfx_section2, n_repetition=n_rep_hf2)
2969 is_identical = n_rep_hf1 == n_rep_hf2
2970 IF (.NOT. is_identical) RETURN
2971
2972 DO irep = 1, n_rep_hf1
2973 CALL section_vals_val_get(hfx_section1, "PW_HFX", l_val=lval1, i_rep_section=irep)
2974 CALL section_vals_val_get(hfx_section2, "PW_HFX", l_val=lval2, i_rep_section=irep)
2975 IF (lval1 .NEQV. lval2) is_identical = .false.
2976
2977 CALL section_vals_val_get(hfx_section1, "PW_HFX_BLOCKSIZE", i_val=ival1, i_rep_section=irep)
2978 CALL section_vals_val_get(hfx_section2, "PW_HFX_BLOCKSIZE", i_val=ival2, i_rep_section=irep)
2979 IF (ival1 .NE. ival2) is_identical = .false.
2980
2981 CALL section_vals_val_get(hfx_section1, "TREAT_LSD_IN_CORE", l_val=lval1, i_rep_section=irep)
2982 CALL section_vals_val_get(hfx_section2, "TREAT_LSD_IN_CORE", l_val=lval2, i_rep_section=irep)
2983 IF (lval1 .NEQV. lval2) is_identical = .false.
2984
2985 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "INTERACTION_POTENTIAL", i_rep_section=irep)
2986 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "INTERACTION_POTENTIAL", i_rep_section=irep)
2987
2988 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
2989 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
2990 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
2991
2992 CALL section_vals_val_get(hfx_sub_section1, "POTENTIAL_TYPE", i_val=ival1, i_rep_section=irep)
2993 CALL section_vals_val_get(hfx_sub_section2, "POTENTIAL_TYPE", i_val=ival2, i_rep_section=irep)
2994 IF (ival1 .NE. ival2) is_identical = .false.
2995 IF (.NOT. is_identical) RETURN
2996
2997 IF (ival1 == do_potential_truncated .OR. ival1 == do_potential_mix_cl_trunc) THEN
2998 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
2999 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3000 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3001
3002 CALL section_vals_val_get(hfx_sub_section1, "T_C_G_DATA", c_val=cval1, i_rep_section=irep)
3003 CALL section_vals_val_get(hfx_sub_section2, "T_C_G_DATA", c_val=cval2, i_rep_section=irep)
3004 IF (cval1 .NE. cval2) is_identical = .false.
3005 END IF
3006
3007 CALL section_vals_val_get(hfx_sub_section1, "SCALE_COULOMB", r_val=rval1, i_rep_section=irep)
3008 CALL section_vals_val_get(hfx_sub_section2, "SCALE_COULOMB", r_val=rval2, i_rep_section=irep)
3009 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3010
3011 CALL section_vals_val_get(hfx_sub_section1, "SCALE_GAUSSIAN", r_val=rval1, i_rep_section=irep)
3012 CALL section_vals_val_get(hfx_sub_section2, "SCALE_GAUSSIAN", r_val=rval2, i_rep_section=irep)
3013 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3014
3015 CALL section_vals_val_get(hfx_sub_section1, "SCALE_LONGRANGE", r_val=rval1, i_rep_section=irep)
3016 CALL section_vals_val_get(hfx_sub_section2, "SCALE_LONGRANGE", r_val=rval2, i_rep_section=irep)
3017 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3018
3019 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "PERIODIC", i_rep_section=irep)
3020 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "PERIODIC", i_rep_section=irep)
3021
3022 CALL section_vals_val_get(hfx_sub_section1, "NUMBER_OF_SHELLS", i_val=ival1, i_rep_section=irep)
3023 CALL section_vals_val_get(hfx_sub_section2, "NUMBER_OF_SHELLS", i_val=ival2, i_rep_section=irep)
3024 IF (ival1 .NE. ival2) is_identical = .false.
3025
3026 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "RI", i_rep_section=irep)
3027 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "RI", i_rep_section=irep)
3028
3029 CALL section_vals_val_get(hfx_sub_section1, "_SECTION_PARAMETERS_", l_val=lval1, i_rep_section=irep)
3030 CALL section_vals_val_get(hfx_sub_section2, "_SECTION_PARAMETERS_", l_val=lval2, i_rep_section=irep)
3031 IF (lval1 .NEQV. lval2) is_identical = .false.
3032
3033 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3034 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3035 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3036
3037 CALL section_vals_val_get(hfx_sub_section1, "EPS_EIGVAL", r_val=rval1, i_rep_section=irep)
3038 CALL section_vals_val_get(hfx_sub_section2, "EPS_EIGVAL", r_val=rval2, i_rep_section=irep)
3039 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3040
3041 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER", r_val=rval1, i_rep_section=irep)
3042 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER", r_val=rval2, i_rep_section=irep)
3043 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3044
3045 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_2C", r_val=rval1, i_rep_section=irep)
3046 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_2C", r_val=rval2, i_rep_section=irep)
3047 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3048
3049 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_MO", r_val=rval1, i_rep_section=irep)
3050 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_MO", r_val=rval2, i_rep_section=irep)
3051 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3052
3053 CALL section_vals_val_get(hfx_sub_section1, "EPS_PGF_ORB", r_val=rval1, i_rep_section=irep)
3054 CALL section_vals_val_get(hfx_sub_section2, "EPS_PGF_ORB", r_val=rval2, i_rep_section=irep)
3055 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3056
3057 CALL section_vals_val_get(hfx_sub_section1, "MAX_BLOCK_SIZE_MO", i_val=ival1, i_rep_section=irep)
3058 CALL section_vals_val_get(hfx_sub_section2, "MAX_BLOCK_SIZE_MO", i_val=ival2, i_rep_section=irep)
3059 IF (ival1 .NE. ival2) is_identical = .false.
3060
3061 CALL section_vals_val_get(hfx_sub_section1, "MIN_BLOCK_SIZE", i_val=ival1, i_rep_section=irep)
3062 CALL section_vals_val_get(hfx_sub_section2, "MIN_BLOCK_SIZE", i_val=ival2, i_rep_section=irep)
3063 IF (ival1 .NE. ival2) is_identical = .false.
3064
3065 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3066 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3067 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3068
3069 CALL section_vals_val_get(hfx_sub_section1, "RI_FLAVOR", i_val=ival1, i_rep_section=irep)
3070 CALL section_vals_val_get(hfx_sub_section2, "RI_FLAVOR", i_val=ival2, i_rep_section=irep)
3071 IF (ival1 .NE. ival2) is_identical = .false.
3072
3073 CALL section_vals_val_get(hfx_sub_section1, "RI_METRIC", i_val=ival1, i_rep_section=irep)
3074 CALL section_vals_val_get(hfx_sub_section2, "RI_METRIC", i_val=ival2, i_rep_section=irep)
3075 IF (ival1 .NE. ival2) is_identical = .false.
3076
3077 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "SCREENING", i_rep_section=irep)
3078 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "SCREENING", i_rep_section=irep)
3079
3080 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ", r_val=rval1, i_rep_section=irep)
3081 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ", r_val=rval2, i_rep_section=irep)
3082 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3083
3084 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ_FORCES", r_val=rval1, i_rep_section=irep)
3085 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ_FORCES", r_val=rval2, i_rep_section=irep)
3086 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3087
3088 CALL section_vals_val_get(hfx_sub_section1, "P_SCREEN_CORRECTION_FACTOR", r_val=rval1, i_rep_section=irep)
3089 CALL section_vals_val_get(hfx_sub_section2, "P_SCREEN_CORRECTION_FACTOR", r_val=rval2, i_rep_section=irep)
3090 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3091
3092 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_ON_INITIAL_P", l_val=lval1, i_rep_section=irep)
3093 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_ON_INITIAL_P", l_val=lval2, i_rep_section=irep)
3094 IF (lval1 .NEQV. lval2) is_identical = .false.
3095
3096 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_P_FORCES", l_val=lval1, i_rep_section=irep)
3097 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_P_FORCES", l_val=lval2, i_rep_section=irep)
3098 IF (lval1 .NEQV. lval2) is_identical = .false.
3099
3100 END DO
3101
3102 !Test of the fraction
3103 IF (is_identical) THEN
3104 DO irep = 1, n_rep_hf1
3105 CALL section_vals_val_get(hfx_section1, "FRACTION", r_val=rval1, i_rep_section=irep)
3106 CALL section_vals_val_get(hfx_section2, "FRACTION", r_val=rval2, i_rep_section=irep)
3107 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3108 END DO
3109
3110 IF (PRESENT(same_except_frac)) THEN
3111 IF (.NOT. is_identical) same_except_frac = .true.
3112 END IF
3113 END IF
3114
3115 END SUBROUTINE compare_hfx_sections
3116
3117END MODULE hfx_types
3118
ncoset
static GRID_HOST_DEVICE int ncoset(const int l)
Number of Cartesian orbitals up to given angular momentum quantum.
Definition grid_common.h:73
idx
static GRID_HOST_DEVICE int idx(const orbital a)
Return coset index of given orbital angular momentum.
Definition grid_common.h:153
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition basis_set_types.F:615
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::guidon2008
integer, save, public guidon2008
Definition bibliography.F:43
bibliography::guidon2009
integer, save, public guidon2009
Definition bibliography.F:43
bibliography::bussy2023
integer, save, public bussy2023
Definition bibliography.F:43
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::scaled_to_real
subroutine, public scaled_to_real(r, s, cell)
Transform scaled cell coordinates real coordinates. r=h*s.
Definition cell_types.F:516
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
cell_types::plane_distance
real(kind=dp) function, public plane_distance(h, k, l, cell)
Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
Definition cell_types.F:252
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:494
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
hfx_helpers
Some auxiliary functions and subroutines needed for HFX calculations.
Definition hfx_helpers.F:14
hfx_helpers::count_cells_perd
integer function, public count_cells_perd(shell, perd)
Auxiliary function for creating periodic neighbor cells
Definition hfx_helpers.F:38
hfx_helpers::next_image_cell_perd
subroutine, public next_image_cell_perd(m, perd)
Auxiliary function for creating periodic neighbor cells
Definition hfx_helpers.F:62
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:594
hfx_types::hfx_init_container
subroutine, public hfx_init_container(container, memory_usage, do_disk_storage)
This routine deletes all list entries in a container in order to deallocate the memory.
Definition hfx_types.F:2523
hfx_types::hfx_set_distr_energy
subroutine, public hfx_set_distr_energy(ptr_to_distr, x_data)
This routine stores the data obtained from the load balance routine for the energy
Definition hfx_types.F:2568
hfx_types::hfx_set_distr_forces
subroutine, public hfx_set_distr_forces(ptr_to_distr, x_data)
This routine stores the data obtained from the load balance routine for the forces
Definition hfx_types.F:2588
hfx_types::max_atom_block
integer, parameter, public max_atom_block
Definition hfx_types.F:116
hfx_types::parse_memory_section
subroutine, public parse_memory_section(memory_parameter, hf_sub_section, storage_id, i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
Parses the memory section
Definition hfx_types.F:1813
hfx_types::hfx_release_basis_types
subroutine, public hfx_release_basis_types(basis_parameter)
...
Definition hfx_types.F:1781
hfx_types::init_t_c_g0_lmax
integer, save, public init_t_c_g0_lmax
Definition hfx_types.F:133
hfx_types::log_zero
real(dp), parameter, public log_zero
Definition hfx_types.F:118
hfx_types::max_images
integer, parameter, public max_images
Definition hfx_types.F:117
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1905
hfx_types::alloc_containers
subroutine, public alloc_containers(data, bin_size)
...
Definition hfx_types.F:2906
hfx_types::hfx_create_neighbor_cells
subroutine, public hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
This routine computes the neighbor cells that are taken into account in periodic runs
Definition hfx_types.F:2049
hfx_types::dealloc_containers
subroutine, public dealloc_containers(data, memory_usage)
...
Definition hfx_types.F:2874
hfx_types::hfx_create_basis_types
subroutine, public hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, basis_type)
This routine allocates and initializes the basis_info and basis_parameter types
Definition hfx_types.F:1655
hfx_types::hfx_ri_init
subroutine, public hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
...
Definition hfx_types.F:1199
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2953
hfx_types::mul_fact
real(kind=dp), dimension(0:10), parameter, public mul_fact
Definition hfx_types.F:120
hfx_types::powell_min_log
real(dp), parameter, public powell_min_log
Definition hfx_types.F:119
hfx_types::hfx_reset_memory_usage_counter
subroutine, public hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
resets the maximum memory usage for a HFX calculation subtracting all relevant buffers from the input...
Definition hfx_types.F:2609
hfx_types::hfx_ri_release
subroutine, public hfx_ri_release(ri_data, write_stats)
...
Definition hfx_types.F:1464
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:827
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:801
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:801
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:801
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:801
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:801
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:827
input_constants::do_hfx_auto_shells
integer, parameter, public do_hfx_auto_shells
Definition input_constants.F:814
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:801
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:801
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:801
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:801
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::ri_pmat
integer, parameter, public ri_pmat
Definition input_cp2k_hfx.F:44
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:44
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_wrapper
Interface to the Libint-Library or a c++ wrapper.
Definition libint_wrapper.F:15
libint_wrapper::cp_libint_init_eri1
subroutine, public cp_libint_init_eri1(lib, max_am)
Definition libint_wrapper.F:1116
libint_wrapper::prim_data_f_size
integer, parameter, public prim_data_f_size
Definition libint_wrapper.F:63
libint_wrapper::cp_libint_cleanup_eri1
subroutine, public cp_libint_cleanup_eri1(lib)
Definition libint_wrapper.F:1186
libint_wrapper::cp_libint_static_cleanup
subroutine, public cp_libint_static_cleanup()
Definition libint_wrapper.F:1244
libint_wrapper::cp_libint_init_eri
subroutine, public cp_libint_init_eri(lib, max_am)
Definition libint_wrapper.F:1086
libint_wrapper::cp_libint_static_init
subroutine, public cp_libint_static_init()
Definition libint_wrapper.F:1236
libint_wrapper::cp_libint_cleanup_eri
subroutine, public cp_libint_cleanup_eri(lib)
Definition libint_wrapper.F:1176
libint_wrapper::cp_libint_set_contrdepth
subroutine, public cp_libint_set_contrdepth(lib, contrdepth)
Definition libint_wrapper.F:1098
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:507
machine::m_chdir
subroutine, public m_chdir(dir, ierror)
...
Definition machine.F:536
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::erfc_cutoff
subroutine, public erfc_cutoff(eps, omg, r_cutoff)
compute a truncation radius for the shortrange operator
Definition mathlib.F:1689
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_tensors_types
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors_types.F:12
qs_tensors_types::distribution_3d_create
subroutine, public distribution_3d_create(dist_3d, dist1, dist2, dist3, nkind, particle_set, mp_comm_3d, own_comm)
Create a 3d distribution.
Definition qs_tensors_types.F:91
qs_tensors_types::default_block_size
integer, parameter, public default_block_size
Definition qs_tensors_types.F:54
qs_tensors_types::create_2c_tensor
subroutine, public create_2c_tensor(t2c, dist_1, dist_2, pgrid, sizes_1, sizes_2, order, name)
...
Definition qs_tensors_types.F:382
qs_tensors_types::split_block_sizes
subroutine, public split_block_sizes(blk_sizes, blk_sizes_split, max_size)
...
Definition qs_tensors_types.F:428
qs_tensors_types::pgf_block_sizes
subroutine, public pgf_block_sizes(atomic_kind_set, basis, min_blk_size, pgf_blk_sizes)
...
Definition qs_tensors_types.F:464
qs_tensors_types::distribution_3d_destroy
subroutine, public distribution_3d_destroy(dist)
Destroy a 3d distribution.
Definition qs_tensors_types.F:135
qs_tensors_types::create_tensor_batches
subroutine, public create_tensor_batches(sizes, nbatches, starts_array, ends_array, starts_array_block, ends_array_block)
...
Definition qs_tensors_types.F:522
qs_tensors_types::create_3c_tensor
subroutine, public create_3c_tensor(t3c, dist_1, dist_2, dist_3, pgrid, sizes_1, sizes_2, sizes_3, map1, map2, name)
...
Definition qs_tensors_types.F:335
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::compress
subroutine, public compress(string, full)
Eliminate multiple space characters in a string. If full is .TRUE., then all spaces are eliminated.
Definition string_utilities.F:3190
t_c_g0
This module computes the basic integrals for the truncated coulomb operator.
Definition t_c_g0.F:57
t_c_g0::free_c0
subroutine, public free_c0()
...
Definition t_c_g0.F:1388
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_array_utils::cp_1d_logical_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:282
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::block_ind_type
Definition hfx_types.F:367
hfx_types::hfx_2d_map
Definition hfx_types.F:301
hfx_types::hfx_basis_info_type
Definition hfx_types.F:284
hfx_types::hfx_basis_type
Definition hfx_types.F:263
hfx_types::hfx_block_range_type
Definition hfx_types.F:339
hfx_types::hfx_cache_type
Definition hfx_types.F:241
hfx_types::hfx_cell_type
Definition hfx_types.F:204
hfx_types::hfx_compression_type
Definition hfx_types.F:351
hfx_types::hfx_container_type
Definition hfx_types.F:253
hfx_types::hfx_distribution
Definition hfx_types.F:210
hfx_types::hfx_general_type
Definition hfx_types.F:198
hfx_types::hfx_load_balance_type
Definition hfx_types.F:188
hfx_types::hfx_memory_type
Definition hfx_types.F:157
hfx_types::hfx_p_kind
Definition hfx_types.F:296
hfx_types::hfx_pgf_list
Definition hfx_types.F:318
hfx_types::hfx_pgf_product_list
Definition hfx_types.F:329
hfx_types::hfx_potential_type
Definition hfx_types.F:138
hfx_types::hfx_ri_type
Definition hfx_types.F:371
hfx_types::hfx_screen_coeff_type
Definition hfx_types.F:291
hfx_types::hfx_screening_type
Definition hfx_types.F:149
hfx_types::hfx_task_list_type
Definition hfx_types.F:345
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
hfx_types::pair_list_element_type
Definition hfx_types.F:221
hfx_types::pair_list_type
Definition hfx_types.F:235
hfx_types::pair_set_list_type
Definition hfx_types.F:230
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
libint_wrapper::cp_libint_t
Definition libint_wrapper.F:69
message_passing::mp_cart_type
Definition message_passing.F:740
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_tensors_types::distribution_3d_type
Definition qs_tensors_types.F:57