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xas_tdp_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8!> *************************************************************************************************
9!> \brief Define XAS TDP control type and associated create, release, etc subroutines, as well as
10!> XAS TDP environment type and associated set, get, etc subroutines
11!> \author AB (11.2017)
12!> *************************************************************************************************
13MODULE xas_tdp_types
14 USE cp_array_utils, ONLY: cp_1d_i_p_type,&
15 cp_1d_r_p_type,&
16 cp_2d_i_p_type,&
17 cp_2d_r_p_type,&
18 cp_3d_r_p_type
19 USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,&
20 dbcsr_distribution_type,&
21 dbcsr_p_type,&
22 dbcsr_release,&
23 dbcsr_release_p,&
24 dbcsr_type
25 USE cp_files, ONLY: file_exists
26 USE cp_fm_types, ONLY: cp_fm_release,&
27 cp_fm_type
28 USE dbt_api, ONLY: dbt_destroy,&
29 dbt_type
30 USE distribution_2d_types, ONLY: distribution_2d_release,&
31 distribution_2d_type
32 USE input_constants, ONLY: &
33 do_potential_coulomb, do_potential_short, do_potential_truncated, ot_mini_cg, &
34 ot_mini_diis, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, tddfpt_triplet, &
35 xas_dip_vel, xas_tdp_by_index, xas_tdp_by_kind, xc_none
36 USE input_section_types, ONLY: section_vals_release,&
37 section_vals_type,&
38 section_vals_val_get
39 USE kinds, ONLY: default_string_length,&
40 dp
41 USE libint_2c_3c, ONLY: libint_potential_type
42 USE libint_wrapper, ONLY: cp_libint_static_cleanup
43 USE mathlib, ONLY: erfc_cutoff
44 USE memory_utilities, ONLY: reallocate
45 USE message_passing, ONLY: mp_para_env_type
46 USE physcon, ONLY: bohr,&
47 evolt
48 USE qs_grid_atom, ONLY: deallocate_grid_atom,&
49 grid_atom_type
50 USE qs_harmonics_atom, ONLY: deallocate_harmonics_atom,&
51 harmonics_atom_type
52 USE qs_loc_types, ONLY: qs_loc_env_release,&
53 qs_loc_env_type
54 USE qs_ot_types, ONLY: qs_ot_settings_init,&
55 qs_ot_settings_type
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59
60 PRIVATE
61
62! **************************************************************************************************
63!> \brief Type containing control information for TDP XAS calculations
64!> \param define_excited whether excited atoms are chosen by kind or index
65!> \param dipole_form whether the dipole moment is computed in the length or velocity representation
66!> \param n_search # of lowest energy MOs to search for donor orbitals
67!> \param check_only whether a check run for donor MOs is conducted
68!> \param do_hfx whether exact exchange is included
69!> \param do_xc wheter xc functional(s) is(are) included (libxc)
70!> \param do_coulomb whether the coulomb kernel is computed, .FALSE. if no xc nor hfx => normal dft
71!> \param sx the scaling applied to exact exchange
72!> \param x_potential the potential used for exact exchange (incl. cutoff, t_c_file, omega)
73!> \param ri_m_potential the potential used for exact exchange RI metric
74!> \param do_ri_metric whether a metric is used fir the RI
75!> \param eps_range the threshold to determine the effective range of the short range operator
76!> \param eps_pgf the threshold to determine the extent of all pgf in the method
77!> \param eps_filter threshold for dbcsr operations
78!> \param ri_radius the radius of the sphere defining the neighbors in the RI projection of the dens
79!> \param tamm_dancoff whether the calculations should be done in the Tamm-Dancoff approximation
80!> \param do_quad whether the electric quadrupole transition moments should be computed
81!> \param list_ex_atoms list of excited atom indices, kept empty if define_excited=by_kind
82!> \param list_ex_kinds list of excited atom kinds, kept empty if define_excited=by_index
83!> \param do_loc whether the core MOs should be localized
84!> \param do_uks whether the calculation is spin-unrestricted
85!> \param do_roks whether the calculation is restricted open-shell
86!> \param do_singlet whether singlet excitations should be computed
87!> \param do_triplet whether triplet excitations should be computed
88!> \param do_spin_cons whether spin-conserving excitation (for open-shell) should be computed
89!> \param do_spin_flip whether spin-flip excitation (for open-shell) should be computed
90!> \param do_soc whether spin-orbit coupling should be included
91!> \param n_excited the number of excited states to compute
92!> \param e_range the energy range where to look for eigenvalues
93!> \param state_types columns correspond to the states to excite for each atom kind/index
94!> the number of rows is the number of times the keyword is repeated
95!> \param grid_info the information about the atomic grids used for the xc kernel integrals
96!> \param is_periodic self-explanatory
97!> \param ot_settings settings for the iterative OT solver
98!> \param do_ot whether iterative OT solver should be used
99!> \param ot_max_iter maximum number ot OT iteration allowed
100!> \param ot_eps_iter convergence threshold for OT diagonalization
101! **************************************************************************************************
102 TYPE xas_tdp_control_type
103 INTEGER :: define_excited = 0
104 INTEGER :: dipole_form = 0
105 INTEGER :: n_search = 0
106 INTEGER :: n_excited = 0
107 INTEGER :: ot_max_iter = 0
108 REAL(dp) :: e_range = 0.0_dp
109 REAL(dp) :: sx = 0.0_dp
110 REAL(dp) :: eps_range = 0.0_dp
111 REAL(dp) :: eps_screen = 0.0_dp
112 REAL(dp) :: eps_pgf = 0.0_dp
113 REAL(dp) :: eps_filter = 0.0_dp
114 REAL(dp) :: ot_eps_iter = 0.0_dp
115 TYPE(libint_potential_type) :: x_potential = libint_potential_type()
116 TYPE(libint_potential_type) :: ri_m_potential = libint_potential_type()
117 REAL(dp) :: ri_radius = 0.0_dp
118 LOGICAL :: do_ot = .false.
119 LOGICAL :: do_hfx = .false.
120 LOGICAL :: do_xc = .false.
121 LOGICAL :: do_coulomb = .false.
122 LOGICAL :: do_ri_metric = .false.
123 LOGICAL :: check_only = .false.
124 LOGICAL :: tamm_dancoff = .false.
125 LOGICAL :: do_quad = .false.
126 LOGICAL :: xyz_dip = .false.
127 LOGICAL :: do_loc = .false.
128 LOGICAL :: do_uks = .false.
129 LOGICAL :: do_roks = .false.
130 LOGICAL :: do_soc = .false.
131 LOGICAL :: do_singlet = .false.
132 LOGICAL :: do_triplet = .false.
133 LOGICAL :: do_spin_cons = .false.
134 LOGICAL :: do_spin_flip = .false.
135 LOGICAL :: is_periodic = .false.
136 INTEGER, DIMENSION(:), POINTER :: list_ex_atoms => null()
137 CHARACTER(len=default_string_length), &
138 DIMENSION(:), POINTER :: list_ex_kinds => null()
139 INTEGER, DIMENSION(:, :), POINTER :: state_types => null()
140 TYPE(section_vals_type), POINTER :: loc_subsection => null()
141 TYPE(section_vals_type), POINTER :: print_loc_subsection => null()
142 CHARACTER(len=default_string_length), &
143 DIMENSION(:, :), POINTER :: grid_info => null()
144 TYPE(qs_ot_settings_type), POINTER :: ot_settings => null()
145
146 LOGICAL :: do_gw2x = .false.
147 LOGICAL :: xps_only = .false.
148 REAL(dp) :: gw2x_eps = 0.0_dp
149 LOGICAL :: pseudo_canonical = .false.
150 INTEGER :: max_gw2x_iter = 0
151 REAL(dp) :: c_os = 0.0_dp
152 REAL(dp) :: c_ss = 0.0_dp
153 INTEGER :: batch_size = 0
154
155 END TYPE xas_tdp_control_type
156
157!> *************************************************************************************************
158!> \brief Type containing informations such as inputs and results for TDP XAS calculations
159!> \param state_type_char an array containing the general donor state types as char (1s, 2s, 2p, ...)
160!> \param nex_atoms number of excited atoms
161!> \param nex_kinds number of excited kinds
162!> \param ex_atom_indices array containing the indices of the excited atoms
163!> \param ex_kind_indices array containing the indices of the excited kinds
164!> \param state_types columns correspond to the different donor states of each excited atom
165!> \param qs_loc_env the environment type dealing with the possible localization of donor orbitals
166!> \param mos_of_ex_atoms links lowest energy MOs to excited atoms. Elements of value 1 mark the
167!> association between the MO irow and the excited atom icolumn. The third index is for spin
168!> \param ri_inv_coul the inverse coulomb RI integral (P|Q)^-1, updated for each excited kind
169!> based on basis functions of the RI_XAS basis for that kind
170!> \param ri_inv_ex the inverse exchange RI integral (P|Q)^-1, updated for each excited kind
171!> based on basis functions of the RI_XAS basis for that kind, and with the exchange operator
172!> Optionally, if a RI metric is present, contains M^-1 (P|Q) M^-1
173!> \param q_projector the projector on the unperturbed, unoccupied ground state as a dbcsr matrix,
174!> for each spin
175!> \param dipmat the dbcsr matrices containing the dipole in x,y,z directions evaluated on the
176!> contracted spherical gaussians. It can either be in the length or the velocity
177!> representation. For length representation, it has to be computed once with the origin on
178!> each excited atom
179!> \param quadmat the dbcsr matrices containing the electric quadrupole in x2, xy, xz, y2, yz and z2
180!> directions in the AO basis. It is always in the length representation with the origin
181!> set to the current excited atom
182!> \param ri_3c_coul the tensor containing the RI 3-cetner Coulomb integrals (computed once)
183!> \param ri_3c_ex the tensor containing the RI 3-center exchange integrals (computed for each ex atom)
184!> \param opt_dist2d_coul an optimized distribution_2d for localized Coulomb 3-center integrals
185!> \param opt_dist2d_ex an optimized distribution_2d for localized exchange 3-center integrals
186!> \param ri_fxc the array of xc integrals of type (P|fxc|Q), for alpha-alpha, alpha-beta and beta-beta
187!> \param fxc_avail a boolean telling whwther fxc is availavle on all procs
188!> \param orb_soc the matrix where the SOC is evaluated wrt the orbital basis set, for x,y,z
189!> \param matrix_shalf the SQRT of the orbital overlap matrix, stored for PDOS use
190!> \param ot_prec roeconditioner for the OT solver
191!> \param lumo_evecs the LUMOs used as guess for OT
192!> \param lumo_evals the associated LUMO evals
193!> *************************************************************************************************
194 TYPE xas_tdp_env_type
195 CHARACTER(len=2), DIMENSION(3) :: state_type_char = ""
196 INTEGER :: nex_atoms = 0
197 INTEGER :: nex_kinds = 0
198 INTEGER, DIMENSION(:), POINTER :: ex_atom_indices => null()
199 INTEGER, DIMENSION(:), POINTER :: ex_kind_indices => null()
200 INTEGER, DIMENSION(:, :), POINTER :: state_types => null()
201 TYPE(dbt_type), POINTER :: ri_3c_coul => null()
202 TYPE(dbt_type), POINTER :: ri_3c_ex => null()
203 TYPE(donor_state_type), DIMENSION(:), &
204 POINTER :: donor_states => null()
205 INTEGER, DIMENSION(:, :, :), POINTER :: mos_of_ex_atoms => null()
206 TYPE(qs_loc_env_type), POINTER :: qs_loc_env => null()
207 REAL(dp), DIMENSION(:, :), POINTER :: ri_inv_coul => null()
208 REAL(dp), DIMENSION(:, :), POINTER :: ri_inv_ex => null()
209 TYPE(distribution_2d_type), POINTER :: opt_dist2d_coul => null()
210 TYPE(distribution_2d_type), POINTER :: opt_dist2d_ex => null()
211 TYPE(dbcsr_p_type), DIMENSION(:), &
212 POINTER :: q_projector => null()
213 TYPE(dbcsr_p_type), DIMENSION(:), &
214 POINTER :: dipmat => null()
215 TYPE(dbcsr_p_type), DIMENSION(:), &
216 POINTER :: quadmat => null()
217 TYPE(cp_2d_r_p_type), DIMENSION(:, :), &
218 POINTER :: ri_fxc => null()
219 LOGICAL :: fxc_avail = .false.
220 TYPE(dbcsr_p_type), DIMENSION(:), &
221 POINTER :: orb_soc => null()
222 TYPE(cp_fm_type), POINTER :: matrix_shalf => null()
223 TYPE(cp_fm_type), DIMENSION(:), &
224 POINTER :: lumo_evecs => null()
225
226 TYPE(cp_1d_r_p_type), DIMENSION(:), &
227 POINTER :: lumo_evals => null()
228 TYPE(dbcsr_p_type), DIMENSION(:), &
229 POINTER :: ot_prec => null()
230 TYPE(dbcsr_p_type), DIMENSION(:), &
231 POINTER :: fock_matrix => null()
232 TYPE(cp_fm_type), POINTER :: lumo_coeffs => null()
233 END TYPE xas_tdp_env_type
234
235!> *************************************************************************************************
236!> \brief Type containing informations about a single donor state
237!> \param at_index the index of the atom to which the state belongs
238!> \param kind_index the index of the atomic kind to which the state belongs
239!> \param ndo_mo the number of donor MOs per spin
240!> \param at_symbol the chemical symbol of the atom to which the state belongs
241!> \param state_type whether this is a 1s, 2s, etc state
242!> \param energy_evals the energy eigenvalue of the donor state, for each spin
243!> \param gw2x_evals the GW2X corrected energy eigenvalue of the donor state, for each spin
244!> \param mo_indices indices of associated MOs. Greater than 1 when not a s-type state.
245!> \param sc_coeffs solutions of the linear-response TDDFT equation for spin-conserving open-shell
246!> \param sf_coeffs solutions of the linear-response TDDFT equation for spin-flip open-shell
247!> \param sg_coeffs solutions of the linear-response TDDFT singlet equations
248!> \param tp_coeffs solutions of the linear-response TDDFT triplet equations
249!> \param gs_coeffs the ground state MO coefficients
250!> \param contract_coeffs the subset of gs_coeffs centered on excited atom, used for RI contraction
251!> \param sc_evals open-shell spin-conserving excitation energies
252!> \param sf_evals open-shell spin-flip excitation energies
253!> \param sg_evals singlet excitation energies => the eigenvalues of the linear response equation
254!> \param tp_evals triplet excitation energies => the eigenvalues of the linear response equation
255!> \param soc_evals excitation energies after inclusion of SOC
256!> \param osc_str dipole oscilaltor strengths (sum and x,y,z contributions)
257!> \param soc_osc_str dipole oscillator strengths after the inclusion of SOC (sum and x,y,z contributions)
258!> \param quad_osc_str quadrupole oscilaltor strengths
259!> \param soc_quad_osc_str quadrupole oscillator strengths after the inclusion of SOC
260!> \param sc_matrix_tdp the dbcsr matrix to be diagonalized for open-shell spin-conserving calculations
261!> \param sf_matrix_tdp the dbcsr matrix to be diagonalized for open-shell spin-flip calculations
262!> \param sg_matrix_tdp the dbcsr matrix to be diagonalized to solve the problem for singlets
263!> \param tp_matrix_tdp the dbcsr matrix to be diagonalized to solve the problem for triplets
264!> \param metric the metric of the linear response problem M*c = omega*S*c and its inverse
265!> \param matrix_aux the auxiliary matrix (A-D+E)^1/2 used to make the problem Hermitian
266!> \param blk_size the col/row block size of the dbcsr matrices
267!> \param dbcsr_dist the distribution of the dbcsr matrices
268!> *************************************************************************************************
269 TYPE donor_state_type
270 INTEGER :: at_index = 0
271 INTEGER :: kind_index = 0
272 INTEGER :: ndo_mo = 0
273 CHARACTER(LEN=default_string_length) :: at_symbol = ""
274 INTEGER :: state_type = 0
275 INTEGER, DIMENSION(:), POINTER :: blk_size => null()
276 REAL(dp), DIMENSION(:, :), POINTER :: energy_evals => null()
277 REAL(dp), DIMENSION(:, :), POINTER :: gw2x_evals => null()
278 INTEGER, DIMENSION(:, :), POINTER :: mo_indices => null()
279 TYPE(cp_fm_type), POINTER :: sc_coeffs => null()
280 TYPE(cp_fm_type), POINTER :: sf_coeffs => null()
281 TYPE(cp_fm_type), POINTER :: sg_coeffs => null()
282 TYPE(cp_fm_type), POINTER :: tp_coeffs => null()
283 TYPE(cp_fm_type), POINTER :: gs_coeffs => null()
284 REAL(dp), DIMENSION(:, :), POINTER :: contract_coeffs => null()
285 REAL(dp), DIMENSION(:), POINTER :: sc_evals => null()
286 REAL(dp), DIMENSION(:), POINTER :: sf_evals => null()
287 REAL(dp), DIMENSION(:), POINTER :: sg_evals => null()
288 REAL(dp), DIMENSION(:), POINTER :: tp_evals => null()
289 REAL(dp), DIMENSION(:), POINTER :: soc_evals => null()
290 REAL(dp), DIMENSION(:, :), POINTER :: osc_str => null()
291 REAL(dp), DIMENSION(:, :), POINTER :: soc_osc_str => null()
292 REAL(dp), DIMENSION(:), POINTER :: quad_osc_str => null()
293 REAL(dp), DIMENSION(:), POINTER :: soc_quad_osc_str => null()
294 TYPE(dbcsr_type), POINTER :: sc_matrix_tdp => null()
295 TYPE(dbcsr_type), POINTER :: sf_matrix_tdp => null()
296 TYPE(dbcsr_type), POINTER :: sg_matrix_tdp => null()
297 TYPE(dbcsr_type), POINTER :: tp_matrix_tdp => null()
298 TYPE(dbcsr_p_type), DIMENSION(:), &
299 POINTER :: metric => null()
300 TYPE(dbcsr_type), POINTER :: matrix_aux => null()
301 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
302
303 END TYPE donor_state_type
304
305! Some helper types for xas_tdp_atom
306 TYPE grid_atom_p_type
307 TYPE(grid_atom_type), POINTER :: grid_atom => null()
308 END TYPE grid_atom_p_type
309
310 TYPE harmonics_atom_p_type
311 TYPE(harmonics_atom_type), POINTER :: harmonics_atom => null()
312 END TYPE harmonics_atom_p_type
313
314 TYPE batch_info_type
315 TYPE(mp_para_env_type) :: para_env = mp_para_env_type()
316 INTEGER :: batch_size = 0
317 INTEGER :: nbatch = 0
318 INTEGER :: ibatch = 0
319 INTEGER :: ipe = 0
320 INTEGER, DIMENSION(:), ALLOCATABLE :: nso_proc
321 INTEGER, DIMENSION(:, :), ALLOCATABLE :: so_bo
322 TYPE(cp_2d_i_p_type), POINTER, DIMENSION(:) :: so_proc_info => null()
323 END TYPE batch_info_type
324
325! **************************************************************************************************
326!> \brief a environment type that contains all the info needed for XAS_TDP atomic grid calculations
327!> \param ri_radius defines the neighbors in the RI projection of the density
328!> \param nspins ...
329!> \param excited_atoms the atoms for which RI xc-kernel calculations must be done
330!> \param excited_kinds the kinds for which RI xc-kernel calculations must be done
331!> \param grid_atom_set the set of atomic grid for each kind
332!> \param ri_dcoeff the expansion coefficients to express the density in the RI basis for each atom
333!> \param exat_neighbors the neighbors of each excited atom
334!> \param ri_sphi_so contains the coefficient for direct contraction from so to sgf, for the ri basis
335!> \param orb_sphi_so contains the coefficient for direct contraction from so to sgf, for the orb basis
336!> \param ga the angular part of the spherical gaussians on the grid of excited kinds
337!> \param gr the radial part of the spherical gaussians on the grid of excited kinds
338!> \param dgr1 first radial part of the gradient of the RI spherical gaussians
339!> \param dgr2 second radial part of the gradient of the RI spherical gaussians
340!> \param dga1 first angular part of the gradient of the RI spherical gaussians
341!> \param dga2 second angular part of the gradient of the RI spherical gaussians
342!> *************************************************************************************************
343 TYPE xas_atom_env_type
344 INTEGER :: nspins = 0
345 REAL(dp) :: ri_radius = 0.0_dp
346 INTEGER, DIMENSION(:), POINTER :: excited_atoms => null()
347 INTEGER, DIMENSION(:), POINTER :: excited_kinds => null()
348 INTEGER, DIMENSION(:), POINTER :: proc_of_exat => null()
349 TYPE(grid_atom_p_type), DIMENSION(:), POINTER :: grid_atom_set => null()
350 TYPE(harmonics_atom_p_type), DIMENSION(:), &
351 POINTER :: harmonics_atom_set => null()
352 TYPE(cp_1d_r_p_type), DIMENSION(:, :, :), POINTER :: ri_dcoeff => null()
353 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: ri_sphi_so => null()
354 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: orb_sphi_so => null()
355 TYPE(cp_1d_i_p_type), DIMENSION(:), POINTER :: exat_neighbors => null()
356 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: ga => null(), gr => null(), dgr1 => null(), dgr2 => null()
357 TYPE(cp_3d_r_p_type), DIMENSION(:), POINTER :: dga1 => null(), dga2 => null()
358 END TYPE xas_atom_env_type
359
360 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'xas_tdp_types'
361
362! *** Public data types ***
363 PUBLIC :: xas_tdp_env_type, donor_state_type, xas_tdp_control_type, xas_atom_env_type, &
364 batch_info_type
365
366! *** Public subroutines ***
367 PUBLIC :: set_donor_state, free_ds_memory, release_batch_info, &
368 xas_tdp_env_create, xas_tdp_env_release, set_xas_tdp_env, &
369 xas_tdp_control_create, xas_tdp_control_release, read_xas_tdp_control, &
370 xas_atom_env_create, xas_atom_env_release, donor_state_create, free_exat_memory, &
371 get_proc_batch_sizes
372
373CONTAINS
374
375! **************************************************************************************************
376!> \brief Creates and initializes the xas_tdp_control_type
377!> \param xas_tdp_control the type to initialize
378! **************************************************************************************************
379 SUBROUTINE xas_tdp_control_create(xas_tdp_control)
380
381 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
382
383 cpassert(.NOT. ASSOCIATED(xas_tdp_control))
384 ALLOCATE (xas_tdp_control)
385
386 xas_tdp_control%define_excited = xas_tdp_by_index
387 xas_tdp_control%n_search = -1
388 xas_tdp_control%dipole_form = xas_dip_vel
389 xas_tdp_control%do_hfx = .false.
390 xas_tdp_control%do_xc = .false.
391 xas_tdp_control%do_coulomb = .true.
392 xas_tdp_control%do_ri_metric = .false.
393 xas_tdp_control%sx = 1.0_dp
394 xas_tdp_control%eps_range = 1.0e-6_dp
395 xas_tdp_control%eps_screen = 1.0e-10_dp
396 xas_tdp_control%eps_pgf = -1.0_dp
397 xas_tdp_control%eps_filter = 1.0e-10_dp
398 xas_tdp_control%ri_radius = 0.0_dp
399 xas_tdp_control%x_potential%potential_type = do_potential_coulomb
400 xas_tdp_control%x_potential%cutoff_radius = 0.0_dp
401 xas_tdp_control%x_potential%omega = 0.0_dp
402 xas_tdp_control%x_potential%filename = " "
403 xas_tdp_control%ri_m_potential%potential_type = do_potential_coulomb
404 xas_tdp_control%ri_m_potential%cutoff_radius = 0.0_dp
405 xas_tdp_control%ri_m_potential%omega = 0.0_dp
406 xas_tdp_control%ri_m_potential%filename = " "
407 xas_tdp_control%check_only = .false.
408 xas_tdp_control%tamm_dancoff = .false.
409 xas_tdp_control%do_ot = .true.
410 xas_tdp_control%do_quad = .false.
411 xas_tdp_control%xyz_dip = .false.
412 xas_tdp_control%do_loc = .false.
413 xas_tdp_control%do_uks = .false.
414 xas_tdp_control%do_roks = .false.
415 xas_tdp_control%do_soc = .false.
416 xas_tdp_control%do_singlet = .false.
417 xas_tdp_control%do_triplet = .false.
418 xas_tdp_control%do_spin_cons = .false.
419 xas_tdp_control%do_spin_flip = .false.
420 xas_tdp_control%is_periodic = .false.
421 xas_tdp_control%n_excited = -1
422 xas_tdp_control%e_range = -1.0_dp
423 xas_tdp_control%ot_max_iter = 500
424 xas_tdp_control%ot_eps_iter = 1.0e-4_dp
425 xas_tdp_control%c_os = 1.0_dp
426 xas_tdp_control%c_ss = 1.0_dp
427 xas_tdp_control%batch_size = 64
428 xas_tdp_control%do_gw2x = .false.
429 xas_tdp_control%xps_only = .false.
430 NULLIFY (xas_tdp_control%state_types)
431 NULLIFY (xas_tdp_control%list_ex_atoms)
432 NULLIFY (xas_tdp_control%list_ex_kinds)
433 NULLIFY (xas_tdp_control%loc_subsection)
434 NULLIFY (xas_tdp_control%print_loc_subsection)
435 NULLIFY (xas_tdp_control%grid_info)
436 NULLIFY (xas_tdp_control%ot_settings)
437
438 END SUBROUTINE xas_tdp_control_create
439
440! **************************************************************************************************
441!> \brief Releases the xas_tdp_control_type
442!> \param xas_tdp_control the type to release
443! **************************************************************************************************
444 SUBROUTINE xas_tdp_control_release(xas_tdp_control)
445
446 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
447
448 IF (ASSOCIATED(xas_tdp_control)) THEN
449 IF (ASSOCIATED(xas_tdp_control%list_ex_atoms)) THEN
450 DEALLOCATE (xas_tdp_control%list_ex_atoms)
451 END IF
452 IF (ASSOCIATED(xas_tdp_control%list_ex_kinds)) THEN
453 DEALLOCATE (xas_tdp_control%list_ex_kinds)
454 END IF
455 IF (ASSOCIATED(xas_tdp_control%state_types)) THEN
456 DEALLOCATE (xas_tdp_control%state_types)
457 END IF
458 IF (ASSOCIATED(xas_tdp_control%grid_info)) THEN
459 DEALLOCATE (xas_tdp_control%grid_info)
460 END IF
461 IF (ASSOCIATED(xas_tdp_control%loc_subsection)) THEN
462 !recursive, print_loc_subsection removed too
463 CALL section_vals_release(xas_tdp_control%loc_subsection)
464 END IF
465 IF (ASSOCIATED(xas_tdp_control%ot_settings)) THEN
466 DEALLOCATE (xas_tdp_control%ot_settings)
467 END IF
468 DEALLOCATE (xas_tdp_control)
469 END IF
470
471 END SUBROUTINE xas_tdp_control_release
472
473! **************************************************************************************************
474!> \brief Reads the inputs and stores in xas_tdp_control_type
475!> \param xas_tdp_control the type where inputs are stored
476!> \param xas_tdp_section the section from which input are read
477! **************************************************************************************************
478 SUBROUTINE read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
479
480 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
481 TYPE(section_vals_type), POINTER :: xas_tdp_section
482
483 CHARACTER(len=default_string_length), &
484 DIMENSION(:), POINTER :: k_list
485 INTEGER :: excitation, irep, nexc, nrep, ot_method, &
486 xc_param
487 INTEGER, DIMENSION(:), POINTER :: a_list, t_list
488
489 NULLIFY (k_list, a_list, t_list)
490
491! Deal with the lone keywords
492
493 CALL section_vals_val_get(xas_tdp_section, "CHECK_ONLY", &
494 l_val=xas_tdp_control%check_only)
495
496 CALL section_vals_val_get(xas_tdp_section, "TAMM_DANCOFF", &
497 l_val=xas_tdp_control%tamm_dancoff)
498
499 CALL section_vals_val_get(xas_tdp_section, "SPIN_ORBIT_COUPLING", &
500 l_val=xas_tdp_control%do_soc)
501
502 CALL section_vals_val_get(xas_tdp_section, "DIPOLE_FORM", i_val=xas_tdp_control%dipole_form)
503
504 CALL section_vals_val_get(xas_tdp_section, "QUADRUPOLE", l_val=xas_tdp_control%do_quad)
505
506 CALL section_vals_val_get(xas_tdp_section, "XYZ_DIPOLE", l_val=xas_tdp_control%xyz_dip)
507
508 CALL section_vals_val_get(xas_tdp_section, "EPS_PGF_XAS", n_rep_val=nrep)
509 IF (nrep > 0) CALL section_vals_val_get(xas_tdp_section, "EPS_PGF_XAS", r_val=xas_tdp_control%eps_pgf)
510
511 CALL section_vals_val_get(xas_tdp_section, "EPS_FILTER", r_val=xas_tdp_control%eps_filter)
512
513 CALL section_vals_val_get(xas_tdp_section, "GRID", n_rep_val=nrep)
514
515 IF (.NOT. ASSOCIATED(xas_tdp_control%grid_info)) THEN
516 ALLOCATE (xas_tdp_control%grid_info(nrep, 3))
517 DO irep = 1, nrep
518 CALL section_vals_val_get(xas_tdp_section, "GRID", i_rep_val=irep, c_vals=k_list)
519 IF (SIZE(k_list) .NE. 3) cpabort("The GRID keyword needs three values")
520 xas_tdp_control%grid_info(irep, :) = k_list
521 END DO
522 END IF
523
524 CALL section_vals_val_get(xas_tdp_section, "EXCITATIONS", n_rep_val=nrep)
525 DO irep = 1, nrep
526 CALL section_vals_val_get(xas_tdp_section, "EXCITATIONS", i_rep_val=irep, i_val=excitation)
527 IF (excitation == tddfpt_singlet) xas_tdp_control%do_singlet = .true.
528 IF (excitation == tddfpt_triplet) xas_tdp_control%do_triplet = .true.
529 IF (excitation == tddfpt_spin_cons) xas_tdp_control%do_spin_cons = .true.
530 IF (excitation == tddfpt_spin_flip) xas_tdp_control%do_spin_flip = .true.
531 END DO
532
533 CALL section_vals_val_get(xas_tdp_section, "N_EXCITED", &
534 i_val=xas_tdp_control%n_excited)
535 CALL section_vals_val_get(xas_tdp_section, "ENERGY_RANGE", &
536 r_val=xas_tdp_control%e_range)
537 !store the range in Hartree, not eV
538 xas_tdp_control%e_range = xas_tdp_control%e_range/evolt
539
540! Deal with the DONOR_STATES subsection
541
542 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%DEFINE_EXCITED", &
543 i_val=xas_tdp_control%define_excited)
544
545 IF (.NOT. ASSOCIATED(xas_tdp_control%list_ex_kinds)) THEN
546 IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_index) THEN
547
548 ALLOCATE (xas_tdp_control%list_ex_kinds(0))
549
550 ELSE IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_kind) THEN
551
552 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%KIND_LIST", c_vals=k_list)
553
554 IF (ASSOCIATED(k_list)) THEN
555 nexc = SIZE(k_list)
556 ALLOCATE (xas_tdp_control%list_ex_kinds(nexc))
557 xas_tdp_control%list_ex_kinds = k_list
558 END IF
559
560 END IF
561 END IF
562
563 IF (.NOT. ASSOCIATED(xas_tdp_control%list_ex_atoms)) THEN
564 IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_kind) THEN
565
566 ALLOCATE (xas_tdp_control%list_ex_atoms(0))
567
568 ELSE IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_index) THEN
569
570 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%ATOM_LIST", i_vals=a_list)
571
572 IF (ASSOCIATED(a_list)) THEN
573 nexc = SIZE(a_list)
574 CALL reallocate(xas_tdp_control%list_ex_atoms, 1, nexc)
575 xas_tdp_control%list_ex_atoms = a_list
576 END IF
577
578 END IF
579 END IF
580
581 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%STATE_TYPES", n_rep_val=nrep)
582
583 IF (.NOT. ASSOCIATED(xas_tdp_control%state_types)) THEN
584 ALLOCATE (xas_tdp_control%state_types(nrep, nexc))
585 DO irep = 1, nrep
586 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%STATE_TYPES", i_rep_val=irep, i_vals=t_list)
587 IF (SIZE(t_list) .NE. nexc) THEN
588 cpabort("The STATE_TYPES keywords do not have the correct number of entries.")
589 END IF
590 xas_tdp_control%state_types(irep, :) = t_list
591 END DO
592 END IF
593 IF (all(xas_tdp_control%state_types == 0)) cpabort("Please specify STATE_TYPES")
594
595 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%N_SEARCH", i_val=xas_tdp_control%n_search)
596
597 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%LOCALIZE", l_val=xas_tdp_control%do_loc)
598
599! Deal with the KERNEL subsection
600 CALL section_vals_val_get(xas_tdp_section, "KERNEL%XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
601 i_val=xc_param)
602 xas_tdp_control%do_xc = xc_param .NE. xc_none
603 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%_SECTION_PARAMETERS_", &
604 l_val=xas_tdp_control%do_hfx)
605
606 CALL section_vals_val_get(xas_tdp_section, "KERNEL%RI_REGION", r_val=xas_tdp_control%ri_radius)
607 xas_tdp_control%ri_radius = bohr*xas_tdp_control%ri_radius
608
609 IF (xas_tdp_control%do_hfx) THEN
610 !The main exact echange potential and related params
611 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%SCALE", &
612 r_val=xas_tdp_control%sx)
613 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%POTENTIAL_TYPE", &
614 i_val=xas_tdp_control%x_potential%potential_type)
615 !truncated Coulomb
616 IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN
617 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%T_C_G_DATA", &
618 c_val=xas_tdp_control%x_potential%filename)
619 IF (.NOT. file_exists(xas_tdp_control%x_potential%filename)) THEN
620 cpabort("Could not find provided T_C_G_DATA file.")
621 END IF
622 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%CUTOFF_RADIUS", &
623 r_val=xas_tdp_control%x_potential%cutoff_radius)
624 !store the range in bohrs
625 xas_tdp_control%x_potential%cutoff_radius = bohr*xas_tdp_control%x_potential%cutoff_radius
626 END IF
627
628 !short range erfc
629 IF (xas_tdp_control%x_potential%potential_type == do_potential_short) THEN
630 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%OMEGA", &
631 r_val=xas_tdp_control%x_potential%omega)
632 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%EPS_RANGE", &
633 r_val=xas_tdp_control%eps_range)
634 !get the effective range (omega in 1/a0, range in a0)
635 CALL erfc_cutoff(xas_tdp_control%eps_range, xas_tdp_control%x_potential%omega, &
636 xas_tdp_control%x_potential%cutoff_radius)
637
638 END IF
639
640 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%EPS_SCREENING", &
641 r_val=xas_tdp_control%eps_screen)
642 !The RI metric stuff
643 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%_SECTION_PARAMETERS_", &
644 l_val=xas_tdp_control%do_ri_metric)
645 IF (xas_tdp_control%do_ri_metric) THEN
646
647 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%POTENTIAL_TYPE", &
648 i_val=xas_tdp_control%ri_m_potential%potential_type)
649
650 !truncated Coulomb
651 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN
652 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%T_C_G_DATA", &
653 c_val=xas_tdp_control%ri_m_potential%filename)
654 IF (.NOT. file_exists(xas_tdp_control%ri_m_potential%filename)) THEN
655 cpabort("Could not find provided T_C_G_DATA file.")
656 END IF
657 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%CUTOFF_RADIUS", &
658 r_val=xas_tdp_control%ri_m_potential%cutoff_radius)
659 !store the range in bohrs
660 xas_tdp_control%ri_m_potential%cutoff_radius = bohr*xas_tdp_control%ri_m_potential%cutoff_radius
661 END IF
662
663 !short range erfc
664 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_short) THEN
665 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%OMEGA", &
666 r_val=xas_tdp_control%ri_m_potential%omega)
667 !get the effective range (omega in 1/a0, range in a0)
668 CALL erfc_cutoff(xas_tdp_control%eps_range, xas_tdp_control%ri_m_potential%omega, &
669 xas_tdp_control%ri_m_potential%cutoff_radius)
670
671 END IF
672 ELSE
673 !No defined metric, V-approximation, set all ri_m_potential params to those of x_pot
674 xas_tdp_control%ri_m_potential = xas_tdp_control%x_potential
675
676 END IF
677
678 END IF
679
680 IF ((.NOT. xas_tdp_control%do_xc) .AND. (.NOT. xas_tdp_control%do_hfx)) THEN
681 !then no coulomb either and go full DFT
682 xas_tdp_control%do_coulomb = .false.
683 END IF
684
685 !Set up OT settings
686 ALLOCATE (xas_tdp_control%ot_settings)
687 CALL qs_ot_settings_init(xas_tdp_control%ot_settings)
688 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%_SECTION_PARAMETERS_", &
689 l_val=xas_tdp_control%do_ot)
690
691 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%MINIMIZER", i_val=ot_method)
692 SELECT CASE (ot_method)
693 CASE (ot_mini_cg)
694 xas_tdp_control%ot_settings%ot_method = "CG"
695 CASE (ot_mini_diis)
696 xas_tdp_control%ot_settings%ot_method = "DIIS"
697 END SELECT
698
699 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%MAX_ITER", &
700 i_val=xas_tdp_control%ot_max_iter)
701 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%EPS_ITER", &
702 r_val=xas_tdp_control%ot_eps_iter)
703
704 !GW2X
705 CALL section_vals_val_get(xas_tdp_section, "GW2X%_SECTION_PARAMETERS_", l_val=xas_tdp_control%do_gw2x)
706 IF (xas_tdp_control%do_gw2x) THEN
707 CALL section_vals_val_get(xas_tdp_section, "GW2X%EPS_GW2X", r_val=xas_tdp_control%gw2x_eps)
708 CALL section_vals_val_get(xas_tdp_section, "GW2X%XPS_ONLY", l_val=xas_tdp_control%xps_only)
709 CALL section_vals_val_get(xas_tdp_section, "GW2X%C_OS", r_val=xas_tdp_control%c_os)
710 CALL section_vals_val_get(xas_tdp_section, "GW2X%C_SS", r_val=xas_tdp_control%c_ss)
711 CALL section_vals_val_get(xas_tdp_section, "GW2X%MAX_GW2X_ITER", i_val=xas_tdp_control%max_gw2x_iter)
712 CALL section_vals_val_get(xas_tdp_section, "GW2X%PSEUDO_CANONICAL", l_val=xas_tdp_control%pseudo_canonical)
713 CALL section_vals_val_get(xas_tdp_section, "GW2X%BATCH_SIZE", i_val=xas_tdp_control%batch_size)
714 END IF
715
716 END SUBROUTINE read_xas_tdp_control
717
718! **************************************************************************************************
719!> \brief Creates a TDP XAS environment type
720!> \param xas_tdp_env the type to create
721! **************************************************************************************************
722 SUBROUTINE xas_tdp_env_create(xas_tdp_env)
723
724 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
725
726 ALLOCATE (xas_tdp_env)
727
728 xas_tdp_env%nex_atoms = 1
729 xas_tdp_env%nex_kinds = 1
730 xas_tdp_env%fxc_avail = .false.
731
732 NULLIFY (xas_tdp_env%ex_atom_indices)
733 NULLIFY (xas_tdp_env%ex_kind_indices)
734 NULLIFY (xas_tdp_env%state_types)
735 NULLIFY (xas_tdp_env%donor_states)
736 NULLIFY (xas_tdp_env%qs_loc_env)
737 NULLIFY (xas_tdp_env%mos_of_ex_atoms)
738 NULLIFY (xas_tdp_env%ri_inv_coul)
739 NULLIFY (xas_tdp_env%ri_inv_ex)
740 NULLIFY (xas_tdp_env%opt_dist2d_coul)
741 NULLIFY (xas_tdp_env%opt_dist2d_ex)
742 NULLIFY (xas_tdp_env%q_projector)
743 NULLIFY (xas_tdp_env%dipmat)
744 NULLIFY (xas_tdp_env%quadmat)
745 NULLIFY (xas_tdp_env%ri_3c_coul)
746 NULLIFY (xas_tdp_env%ri_3c_ex)
747 NULLIFY (xas_tdp_env%ri_fxc)
748 NULLIFY (xas_tdp_env%orb_soc)
749 NULLIFY (xas_tdp_env%matrix_shalf)
750 NULLIFY (xas_tdp_env%lumo_evecs)
751 NULLIFY (xas_tdp_env%lumo_evals)
752 NULLIFY (xas_tdp_env%ot_prec)
753 NULLIFY (xas_tdp_env%lumo_coeffs)
754 NULLIFY (xas_tdp_env%fock_matrix)
755
756! Putting the state types as char manually
757 xas_tdp_env%state_type_char(1) = "1s"
758 xas_tdp_env%state_type_char(2) = "2s"
759 xas_tdp_env%state_type_char(3) = "2p"
760
761 END SUBROUTINE xas_tdp_env_create
762
763! **************************************************************************************************
764!> \brief Releases the TDP XAS environment type
765!> \param xas_tdp_env the type to release
766! **************************************************************************************************
767 SUBROUTINE xas_tdp_env_release(xas_tdp_env)
768
769 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
770
771 INTEGER :: i, j
772
773 IF (ASSOCIATED(xas_tdp_env)) THEN
774 IF (ASSOCIATED(xas_tdp_env%ex_atom_indices)) THEN
775 DEALLOCATE (xas_tdp_env%ex_atom_indices)
776 END IF
777 IF (ASSOCIATED(xas_tdp_env%ex_kind_indices)) THEN
778 DEALLOCATE (xas_tdp_env%ex_kind_indices)
779 END IF
780
781 IF (ASSOCIATED(xas_tdp_env%state_types)) THEN
782 DEALLOCATE (xas_tdp_env%state_types)
783 END IF
784 IF (ASSOCIATED(xas_tdp_env%donor_states)) THEN
785 CALL deallocate_donor_state_set(xas_tdp_env%donor_states)
786 END IF
787 IF (ASSOCIATED(xas_tdp_env%qs_loc_env)) THEN
788 CALL qs_loc_env_release(xas_tdp_env%qs_loc_env)
789 DEALLOCATE (xas_tdp_env%qs_loc_env)
790 END IF
791 IF (ASSOCIATED(xas_tdp_env%mos_of_ex_atoms)) THEN
792 DEALLOCATE (xas_tdp_env%mos_of_ex_atoms)
793 END IF
794 IF (ASSOCIATED(xas_tdp_env%ri_inv_coul)) THEN
795 DEALLOCATE (xas_tdp_env%ri_inv_coul)
796 END IF
797 IF (ASSOCIATED(xas_tdp_env%ri_inv_ex)) THEN
798 DEALLOCATE (xas_tdp_env%ri_inv_ex)
799 END IF
800 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_coul)) THEN
801 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_coul)
802 END IF
803 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_ex)) THEN
804 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_ex)
805 END IF
806 IF (ASSOCIATED(xas_tdp_env%q_projector)) THEN
807 DO i = 1, SIZE(xas_tdp_env%q_projector)
808 CALL dbcsr_release_p(xas_tdp_env%q_projector(i)%matrix)
809 END DO
810 DEALLOCATE (xas_tdp_env%q_projector)
811 END IF
812 IF (ASSOCIATED(xas_tdp_env%dipmat)) THEN
813 DO i = 1, SIZE(xas_tdp_env%dipmat)
814 CALL dbcsr_release_p(xas_tdp_env%dipmat(i)%matrix)
815 END DO
816 DEALLOCATE (xas_tdp_env%dipmat)
817 END IF
818 IF (ASSOCIATED(xas_tdp_env%quadmat)) THEN
819 DO i = 1, SIZE(xas_tdp_env%quadmat)
820 CALL dbcsr_release_p(xas_tdp_env%quadmat(i)%matrix)
821 END DO
822 DEALLOCATE (xas_tdp_env%quadmat)
823 END IF
824 IF (ASSOCIATED(xas_tdp_env%ri_3c_coul)) THEN
825 CALL dbt_destroy(xas_tdp_env%ri_3c_coul)
826 DEALLOCATE (xas_tdp_env%ri_3c_coul)
827 END IF
828 IF (ASSOCIATED(xas_tdp_env%ri_3c_ex)) THEN
829 CALL dbt_destroy(xas_tdp_env%ri_3c_ex)
830 DEALLOCATE (xas_tdp_env%ri_3c_ex)
831 END IF
832 IF (ASSOCIATED(xas_tdp_env%ri_fxc)) THEN
833 DO i = 1, SIZE(xas_tdp_env%ri_fxc, 1)
834 DO j = 1, SIZE(xas_tdp_env%ri_fxc, 2)
835 IF (ASSOCIATED(xas_tdp_env%ri_fxc(i, j)%array)) THEN
836 DEALLOCATE (xas_tdp_env%ri_fxc(i, j)%array)
837 END IF
838 END DO
839 END DO
840 DEALLOCATE (xas_tdp_env%ri_fxc)
841 END IF
842 IF (ASSOCIATED(xas_tdp_env%orb_soc)) THEN
843 DO i = 1, SIZE(xas_tdp_env%orb_soc)
844 CALL dbcsr_release(xas_tdp_env%orb_soc(i)%matrix)
845 DEALLOCATE (xas_tdp_env%orb_soc(i)%matrix)
846 END DO
847 DEALLOCATE (xas_tdp_env%orb_soc)
848 END IF
849
850 CALL cp_fm_release(xas_tdp_env%lumo_evecs)
851
852 IF (ASSOCIATED(xas_tdp_env%lumo_evals)) THEN
853 DO i = 1, SIZE(xas_tdp_env%lumo_evals)
854 DEALLOCATE (xas_tdp_env%lumo_evals(i)%array)
855 END DO
856 DEALLOCATE (xas_tdp_env%lumo_evals)
857 END IF
858 IF (ASSOCIATED(xas_tdp_env%ot_prec)) THEN
859 DO i = 1, SIZE(xas_tdp_env%ot_prec)
860 CALL dbcsr_release(xas_tdp_env%ot_prec(i)%matrix)
861 DEALLOCATE (xas_tdp_env%ot_prec(i)%matrix)
862 END DO
863 DEALLOCATE (xas_tdp_env%ot_prec)
864 END IF
865 IF (ASSOCIATED(xas_tdp_env%matrix_shalf)) THEN
866 CALL cp_fm_release(xas_tdp_env%matrix_shalf)
867 DEALLOCATE (xas_tdp_env%matrix_shalf)
868 NULLIFY (xas_tdp_env%matrix_shalf)
869 END IF
870 IF (ASSOCIATED(xas_tdp_env%fock_matrix)) THEN
871 DO i = 1, SIZE(xas_tdp_env%fock_matrix)
872 CALL dbcsr_release(xas_tdp_env%fock_matrix(i)%matrix)
873 DEALLOCATE (xas_tdp_env%fock_matrix(i)%matrix)
874 END DO
875 DEALLOCATE (xas_tdp_env%fock_matrix)
876 END IF
877 IF (ASSOCIATED(xas_tdp_env%lumo_coeffs)) THEN
878 CALL cp_fm_release(xas_tdp_env%lumo_coeffs)
879 DEALLOCATE (xas_tdp_env%lumo_coeffs)
880 NULLIFY (xas_tdp_env%lumo_coeffs)
881 END IF
882 DEALLOCATE (xas_tdp_env)
883 END IF
884 END SUBROUTINE xas_tdp_env_release
885
886! **************************************************************************************************
887!> \brief Sets values of selected variables within the TDP XAS environment type
888!> \param xas_tdp_env ...
889!> \param nex_atoms ...
890!> \param nex_kinds ...
891! **************************************************************************************************
892 SUBROUTINE set_xas_tdp_env(xas_tdp_env, nex_atoms, nex_kinds)
893
894 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
895 INTEGER, INTENT(IN), OPTIONAL :: nex_atoms, nex_kinds
896
897 cpassert(ASSOCIATED(xas_tdp_env))
898
899 IF (PRESENT(nex_atoms)) xas_tdp_env%nex_atoms = nex_atoms
900 IF (PRESENT(nex_kinds)) xas_tdp_env%nex_kinds = nex_kinds
901
902 END SUBROUTINE set_xas_tdp_env
903
904! **************************************************************************************************
905!> \brief Creates a donor_state
906!> \param donor_state ...
907! **************************************************************************************************
908 SUBROUTINE donor_state_create(donor_state)
909
910 TYPE(donor_state_type), INTENT(INOUT) :: donor_state
911
912 NULLIFY (donor_state%energy_evals)
913 NULLIFY (donor_state%gw2x_evals)
914 NULLIFY (donor_state%mo_indices)
915 NULLIFY (donor_state%sc_coeffs)
916 NULLIFY (donor_state%sf_coeffs)
917 NULLIFY (donor_state%sg_coeffs)
918 NULLIFY (donor_state%tp_coeffs)
919 NULLIFY (donor_state%gs_coeffs)
920 NULLIFY (donor_state%contract_coeffs)
921 NULLIFY (donor_state%sc_evals)
922 NULLIFY (donor_state%sf_evals)
923 NULLIFY (donor_state%sg_evals)
924 NULLIFY (donor_state%tp_evals)
925 NULLIFY (donor_state%soc_evals)
926 NULLIFY (donor_state%soc_osc_str)
927 NULLIFY (donor_state%osc_str)
928 NULLIFY (donor_state%soc_quad_osc_str)
929 NULLIFY (donor_state%quad_osc_str)
930 NULLIFY (donor_state%sc_matrix_tdp)
931 NULLIFY (donor_state%sf_matrix_tdp)
932 NULLIFY (donor_state%sg_matrix_tdp)
933 NULLIFY (donor_state%tp_matrix_tdp)
934 NULLIFY (donor_state%metric)
935 NULLIFY (donor_state%matrix_aux)
936 NULLIFY (donor_state%blk_size)
937 NULLIFY (donor_state%dbcsr_dist)
938
939 END SUBROUTINE donor_state_create
940
941! **************************************************************************************************
942!> \brief sets specified values of the donor state type
943!> \param donor_state the type which values should be set
944!> \param at_index ...
945!> \param at_symbol ...
946!> \param kind_index ...
947!> \param state_type ...
948! **************************************************************************************************
949 SUBROUTINE set_donor_state(donor_state, at_index, at_symbol, kind_index, state_type)
950
951 TYPE(donor_state_type), POINTER :: donor_state
952 INTEGER, INTENT(IN), OPTIONAL :: at_index
953 CHARACTER(LEN=default_string_length), OPTIONAL :: at_symbol
954 INTEGER, INTENT(IN), OPTIONAL :: kind_index, state_type
955
956 cpassert(ASSOCIATED(donor_state))
957
958 IF (PRESENT(at_index)) donor_state%at_index = at_index
959 IF (PRESENT(kind_index)) donor_state%kind_index = kind_index
960 IF (PRESENT(state_type)) donor_state%state_type = state_type
961 IF (PRESENT(at_symbol)) donor_state%at_symbol = at_symbol
962
963 END SUBROUTINE set_donor_state
964
965! **************************************************************************************************
966!> \brief Deallocate a set of donor states
967!> \param donor_state_set the set of donor states to deallocate
968! **************************************************************************************************
969 SUBROUTINE deallocate_donor_state_set(donor_state_set)
970 TYPE(donor_state_type), DIMENSION(:), POINTER :: donor_state_set
971
972 INTEGER :: i, j
973
974 IF (ASSOCIATED(donor_state_set)) THEN
975 DO i = 1, SIZE(donor_state_set)
976
977 IF (ASSOCIATED(donor_state_set(i)%sc_coeffs)) THEN
978 CALL cp_fm_release(donor_state_set(i)%sc_coeffs)
979 DEALLOCATE (donor_state_set(i)%sc_coeffs)
980 END IF
981
982 IF (ASSOCIATED(donor_state_set(i)%sf_coeffs)) THEN
983 CALL cp_fm_release(donor_state_set(i)%sf_coeffs)
984 DEALLOCATE (donor_state_set(i)%sf_coeffs)
985 END IF
986
987 IF (ASSOCIATED(donor_state_set(i)%sg_coeffs)) THEN
988 CALL cp_fm_release(donor_state_set(i)%sg_coeffs)
989 DEALLOCATE (donor_state_set(i)%sg_coeffs)
990 END IF
991
992 IF (ASSOCIATED(donor_state_set(i)%tp_coeffs)) THEN
993 CALL cp_fm_release(donor_state_set(i)%tp_coeffs)
994 DEALLOCATE (donor_state_set(i)%tp_coeffs)
995 END IF
996
997 IF (ASSOCIATED(donor_state_set(i)%gs_coeffs)) THEN
998 CALL cp_fm_release(donor_state_set(i)%gs_coeffs)
999 DEALLOCATE (donor_state_set(i)%gs_coeffs)
1000 END IF
1001
1002 IF (ASSOCIATED(donor_state_set(i)%contract_coeffs)) THEN
1003 DEALLOCATE (donor_state_set(i)%contract_coeffs)
1004 END IF
1005
1006 IF (ASSOCIATED(donor_state_set(i)%sc_evals)) THEN
1007 DEALLOCATE (donor_state_set(i)%sc_evals)
1008 END IF
1009
1010 IF (ASSOCIATED(donor_state_set(i)%sf_evals)) THEN
1011 DEALLOCATE (donor_state_set(i)%sf_evals)
1012 END IF
1013
1014 IF (ASSOCIATED(donor_state_set(i)%sg_evals)) THEN
1015 DEALLOCATE (donor_state_set(i)%sg_evals)
1016 END IF
1017
1018 IF (ASSOCIATED(donor_state_set(i)%tp_evals)) THEN
1019 DEALLOCATE (donor_state_set(i)%tp_evals)
1020 END IF
1021
1022 IF (ASSOCIATED(donor_state_set(i)%soc_evals)) THEN
1023 DEALLOCATE (donor_state_set(i)%soc_evals)
1024 END IF
1025
1026 IF (ASSOCIATED(donor_state_set(i)%osc_str)) THEN
1027 DEALLOCATE (donor_state_set(i)%osc_str)
1028 END IF
1029
1030 IF (ASSOCIATED(donor_state_set(i)%soc_osc_str)) THEN
1031 DEALLOCATE (donor_state_set(i)%soc_osc_str)
1032 END IF
1033
1034 IF (ASSOCIATED(donor_state_set(i)%quad_osc_str)) THEN
1035 DEALLOCATE (donor_state_set(i)%quad_osc_str)
1036 END IF
1037
1038 IF (ASSOCIATED(donor_state_set(i)%soc_quad_osc_str)) THEN
1039 DEALLOCATE (donor_state_set(i)%soc_quad_osc_str)
1040 END IF
1041
1042 IF (ASSOCIATED(donor_state_set(i)%energy_evals)) THEN
1043 DEALLOCATE (donor_state_set(i)%energy_evals)
1044 END IF
1045
1046 IF (ASSOCIATED(donor_state_set(i)%gw2x_evals)) THEN
1047 DEALLOCATE (donor_state_set(i)%gw2x_evals)
1048 END IF
1049
1050 IF (ASSOCIATED(donor_state_set(i)%mo_indices)) THEN
1051 DEALLOCATE (donor_state_set(i)%mo_indices)
1052 END IF
1053
1054 IF (ASSOCIATED(donor_state_set(i)%sc_matrix_tdp)) THEN
1055 CALL dbcsr_release(donor_state_set(i)%sc_matrix_tdp)
1056 DEALLOCATE (donor_state_set(i)%sc_matrix_tdp)
1057 END IF
1058
1059 IF (ASSOCIATED(donor_state_set(i)%sf_matrix_tdp)) THEN
1060 CALL dbcsr_release(donor_state_set(i)%sf_matrix_tdp)
1061 DEALLOCATE (donor_state_set(i)%sf_matrix_tdp)
1062 END IF
1063
1064 IF (ASSOCIATED(donor_state_set(i)%sg_matrix_tdp)) THEN
1065 CALL dbcsr_release(donor_state_set(i)%sg_matrix_tdp)
1066 DEALLOCATE (donor_state_set(i)%sg_matrix_tdp)
1067 END IF
1068
1069 IF (ASSOCIATED(donor_state_set(i)%tp_matrix_tdp)) THEN
1070 CALL dbcsr_release(donor_state_set(i)%tp_matrix_tdp)
1071 DEALLOCATE (donor_state_set(i)%tp_matrix_tdp)
1072 END IF
1073
1074 IF (ASSOCIATED(donor_state_set(i)%metric)) THEN
1075 DO j = 1, SIZE(donor_state_set(i)%metric)
1076 IF (ASSOCIATED(donor_state_set(i)%metric(j)%matrix)) THEN
1077 CALL dbcsr_release(donor_state_set(i)%metric(j)%matrix)
1078 DEALLOCATE (donor_state_set(i)%metric(j)%matrix)
1079 END IF
1080 END DO
1081 DEALLOCATE (donor_state_set(i)%metric)
1082 END IF
1083
1084 IF (ASSOCIATED(donor_state_set(i)%matrix_aux)) THEN
1085 CALL dbcsr_release(donor_state_set(i)%matrix_aux)
1086 DEALLOCATE (donor_state_set(i)%matrix_aux)
1087 END IF
1088
1089 IF (ASSOCIATED(donor_state_set(i)%blk_size)) THEN
1090 DEALLOCATE (donor_state_set(i)%blk_size)
1091 END IF
1092
1093 IF (ASSOCIATED(donor_state_set(i)%dbcsr_dist)) THEN
1094 CALL dbcsr_distribution_release(donor_state_set(i)%dbcsr_dist)
1095 DEALLOCATE (donor_state_set(i)%dbcsr_dist)
1096 END IF
1097 END DO
1098 DEALLOCATE (donor_state_set)
1099 END IF
1100
1101 END SUBROUTINE deallocate_donor_state_set
1102
1103! **************************************************************************************************
1104!> \brief Deallocate a donor_state's heavy attributes
1105!> \param donor_state ...
1106! **************************************************************************************************
1107 SUBROUTINE free_ds_memory(donor_state)
1108
1109 TYPE(donor_state_type), POINTER :: donor_state
1110
1111 INTEGER :: i
1112
1113 IF (ASSOCIATED(donor_state%sc_evals)) DEALLOCATE (donor_state%sc_evals)
1114 IF (ASSOCIATED(donor_state%contract_coeffs)) DEALLOCATE (donor_state%contract_coeffs)
1115 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals)
1116 IF (ASSOCIATED(donor_state%sg_evals)) DEALLOCATE (donor_state%sg_evals)
1117 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals)
1118 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals)
1119 IF (ASSOCIATED(donor_state%osc_str)) DEALLOCATE (donor_state%osc_str)
1120 IF (ASSOCIATED(donor_state%soc_osc_str)) DEALLOCATE (donor_state%soc_osc_str)
1121 IF (ASSOCIATED(donor_state%quad_osc_str)) DEALLOCATE (donor_state%quad_osc_str)
1122 IF (ASSOCIATED(donor_state%soc_quad_osc_str)) DEALLOCATE (donor_state%soc_quad_osc_str)
1123 IF (ASSOCIATED(donor_state%gs_coeffs)) THEN
1124 CALL cp_fm_release(donor_state%gs_coeffs)
1125 DEALLOCATE (donor_state%gs_coeffs)
1126 NULLIFY (donor_state%gs_coeffs)
1127 END IF
1128 IF (ASSOCIATED(donor_state%blk_size)) DEALLOCATE (donor_state%blk_size)
1129
1130 IF (ASSOCIATED(donor_state%sc_coeffs)) THEN
1131 CALL cp_fm_release(donor_state%sc_coeffs)
1132 DEALLOCATE (donor_state%sc_coeffs)
1133 NULLIFY (donor_state%sc_coeffs)
1134 END IF
1135
1136 IF (ASSOCIATED(donor_state%sf_coeffs)) THEN
1137 CALL cp_fm_release(donor_state%sf_coeffs)
1138 DEALLOCATE (donor_state%sf_coeffs)
1139 NULLIFY (donor_state%sf_coeffs)
1140 END IF
1141
1142 IF (ASSOCIATED(donor_state%sg_coeffs)) THEN
1143 CALL cp_fm_release(donor_state%sg_coeffs)
1144 DEALLOCATE (donor_state%sg_coeffs)
1145 NULLIFY (donor_state%sg_coeffs)
1146 END IF
1147
1148 IF (ASSOCIATED(donor_state%tp_coeffs)) THEN
1149 CALL cp_fm_release(donor_state%tp_coeffs)
1150 DEALLOCATE (donor_state%tp_coeffs)
1151 NULLIFY (donor_state%tp_coeffs)
1152 END IF
1153
1154 IF (ASSOCIATED(donor_state%sc_matrix_tdp)) THEN
1155 CALL dbcsr_release(donor_state%sc_matrix_tdp)
1156 DEALLOCATE (donor_state%sc_matrix_tdp)
1157 END IF
1158
1159 IF (ASSOCIATED(donor_state%sf_matrix_tdp)) THEN
1160 CALL dbcsr_release(donor_state%sf_matrix_tdp)
1161 DEALLOCATE (donor_state%sf_matrix_tdp)
1162 END IF
1163
1164 IF (ASSOCIATED(donor_state%sg_matrix_tdp)) THEN
1165 CALL dbcsr_release(donor_state%sg_matrix_tdp)
1166 DEALLOCATE (donor_state%sg_matrix_tdp)
1167 END IF
1168
1169 IF (ASSOCIATED(donor_state%tp_matrix_tdp)) THEN
1170 CALL dbcsr_release(donor_state%tp_matrix_tdp)
1171 DEALLOCATE (donor_state%tp_matrix_tdp)
1172 END IF
1173
1174 IF (ASSOCIATED(donor_state%metric)) THEN
1175 DO i = 1, SIZE(donor_state%metric)
1176 IF (ASSOCIATED(donor_state%metric(i)%matrix)) THEN
1177 CALL dbcsr_release(donor_state%metric(i)%matrix)
1178 DEALLOCATE (donor_state%metric(i)%matrix)
1179 END IF
1180 END DO
1181 DEALLOCATE (donor_state%metric)
1182 END IF
1183
1184 IF (ASSOCIATED(donor_state%matrix_aux)) THEN
1185 CALL dbcsr_release(donor_state%matrix_aux)
1186 DEALLOCATE (donor_state%matrix_aux)
1187 END IF
1188
1189 IF (ASSOCIATED(donor_state%dbcsr_dist)) THEN
1190 CALL dbcsr_distribution_release(donor_state%dbcsr_dist)
1191 DEALLOCATE (donor_state%dbcsr_dist)
1192 END IF
1193
1194 END SUBROUTINE free_ds_memory
1195
1196! **************************************************************************************************
1197!> \brief Creates a xas_atom_env type
1198!> \param xas_atom_env ...
1199! **************************************************************************************************
1200 SUBROUTINE xas_atom_env_create(xas_atom_env)
1201
1202 TYPE(xas_atom_env_type), POINTER :: xas_atom_env
1203
1204 ALLOCATE (xas_atom_env)
1205
1206 xas_atom_env%nspins = 1
1207 xas_atom_env%ri_radius = 0.0_dp
1208 NULLIFY (xas_atom_env%excited_atoms)
1209 NULLIFY (xas_atom_env%excited_kinds)
1210 NULLIFY (xas_atom_env%grid_atom_set)
1211 NULLIFY (xas_atom_env%harmonics_atom_set)
1212 NULLIFY (xas_atom_env%ri_dcoeff)
1213 NULLIFY (xas_atom_env%ri_sphi_so)
1214 NULLIFY (xas_atom_env%orb_sphi_so)
1215 NULLIFY (xas_atom_env%exat_neighbors)
1216 NULLIFY (xas_atom_env%gr)
1217 NULLIFY (xas_atom_env%ga)
1218 NULLIFY (xas_atom_env%dgr1)
1219 NULLIFY (xas_atom_env%dgr2)
1220 NULLIFY (xas_atom_env%dga1)
1221 NULLIFY (xas_atom_env%dga2)
1222
1223 END SUBROUTINE xas_atom_env_create
1224
1225! **************************************************************************************************
1226!> \brief Releases the xas_atom_env type
1227!> \param xas_atom_env the type to release
1228! **************************************************************************************************
1229 SUBROUTINE xas_atom_env_release(xas_atom_env)
1230
1231 TYPE(xas_atom_env_type), POINTER :: xas_atom_env
1232
1233 INTEGER :: i, j, k
1234
1235 IF (ASSOCIATED(xas_atom_env%grid_atom_set)) THEN
1236 DO i = 1, SIZE(xas_atom_env%grid_atom_set)
1237 IF (ASSOCIATED(xas_atom_env%grid_atom_set(i)%grid_atom)) THEN
1238 CALL deallocate_grid_atom(xas_atom_env%grid_atom_set(i)%grid_atom)
1239 END IF
1240 END DO
1241 DEALLOCATE (xas_atom_env%grid_atom_set)
1242 END IF
1243
1244 IF (ASSOCIATED(xas_atom_env%harmonics_atom_set)) THEN
1245 DO i = 1, SIZE(xas_atom_env%harmonics_atom_set)
1246 IF (ASSOCIATED(xas_atom_env%harmonics_atom_set(i)%harmonics_atom)) THEN
1247 CALL deallocate_harmonics_atom(xas_atom_env%harmonics_atom_set(i)%harmonics_atom)
1248 END IF
1249 END DO
1250 DEALLOCATE (xas_atom_env%harmonics_atom_set)
1251 END IF
1252
1253 ! Note that excited_atoms and excited_kinds are not deallocated because they point to other
1254 ! ressources, namely xas_tdp_env.
1255
1256 IF (ASSOCIATED(xas_atom_env%ri_dcoeff)) THEN
1257 DO i = 1, SIZE(xas_atom_env%ri_dcoeff, 1)
1258 DO j = 1, SIZE(xas_atom_env%ri_dcoeff, 2)
1259 DO k = 1, SIZE(xas_atom_env%ri_dcoeff, 3)
1260 IF (ASSOCIATED(xas_atom_env%ri_dcoeff(i, j, k)%array)) THEN
1261 DEALLOCATE (xas_atom_env%ri_dcoeff(i, j, k)%array)
1262 END IF
1263 END DO
1264 END DO
1265 END DO
1266 DEALLOCATE (xas_atom_env%ri_dcoeff)
1267 END IF
1268
1269 IF (ASSOCIATED(xas_atom_env%ri_sphi_so)) THEN
1270 DO i = 1, SIZE(xas_atom_env%ri_sphi_so)
1271 IF (ASSOCIATED(xas_atom_env%ri_sphi_so(i)%array)) THEN
1272 DEALLOCATE (xas_atom_env%ri_sphi_so(i)%array)
1273 END IF
1274 END DO
1275 DEALLOCATE (xas_atom_env%ri_sphi_so)
1276 END IF
1277
1278 IF (ASSOCIATED(xas_atom_env%exat_neighbors)) THEN
1279 DO i = 1, SIZE(xas_atom_env%exat_neighbors)
1280 IF (ASSOCIATED(xas_atom_env%exat_neighbors(i)%array)) THEN
1281 DEALLOCATE (xas_atom_env%exat_neighbors(i)%array)
1282 END IF
1283 END DO
1284 DEALLOCATE (xas_atom_env%exat_neighbors)
1285 END IF
1286
1287 IF (ASSOCIATED(xas_atom_env%gr)) THEN
1288 DO i = 1, SIZE(xas_atom_env%gr)
1289 IF (ASSOCIATED(xas_atom_env%gr(i)%array)) THEN
1290 DEALLOCATE (xas_atom_env%gr(i)%array)
1291 END IF
1292 END DO
1293 DEALLOCATE (xas_atom_env%gr)
1294 END IF
1295
1296 IF (ASSOCIATED(xas_atom_env%ga)) THEN
1297 DO i = 1, SIZE(xas_atom_env%ga)
1298 IF (ASSOCIATED(xas_atom_env%ga(i)%array)) THEN
1299 DEALLOCATE (xas_atom_env%ga(i)%array)
1300 END IF
1301 END DO
1302 DEALLOCATE (xas_atom_env%ga)
1303 END IF
1304
1305 IF (ASSOCIATED(xas_atom_env%dgr1)) THEN
1306 DO i = 1, SIZE(xas_atom_env%dgr1)
1307 IF (ASSOCIATED(xas_atom_env%dgr1(i)%array)) THEN
1308 DEALLOCATE (xas_atom_env%dgr1(i)%array)
1309 END IF
1310 END DO
1311 DEALLOCATE (xas_atom_env%dgr1)
1312 END IF
1313
1314 IF (ASSOCIATED(xas_atom_env%dgr2)) THEN
1315 DO i = 1, SIZE(xas_atom_env%dgr2)
1316 IF (ASSOCIATED(xas_atom_env%dgr2(i)%array)) THEN
1317 DEALLOCATE (xas_atom_env%dgr2(i)%array)
1318 END IF
1319 END DO
1320 DEALLOCATE (xas_atom_env%dgr2)
1321 END IF
1322
1323 IF (ASSOCIATED(xas_atom_env%dga1)) THEN
1324 DO i = 1, SIZE(xas_atom_env%dga1)
1325 IF (ASSOCIATED(xas_atom_env%dga1(i)%array)) THEN
1326 DEALLOCATE (xas_atom_env%dga1(i)%array)
1327 END IF
1328 END DO
1329 DEALLOCATE (xas_atom_env%dga1)
1330 END IF
1331
1332 IF (ASSOCIATED(xas_atom_env%dga2)) THEN
1333 DO i = 1, SIZE(xas_atom_env%dga2)
1334 IF (ASSOCIATED(xas_atom_env%dga2(i)%array)) THEN
1335 DEALLOCATE (xas_atom_env%dga2(i)%array)
1336 END IF
1337 END DO
1338 DEALLOCATE (xas_atom_env%dga2)
1339 END IF
1340
1341 IF (ASSOCIATED(xas_atom_env%orb_sphi_so)) THEN
1342 DO i = 1, SIZE(xas_atom_env%orb_sphi_so)
1343 IF (ASSOCIATED(xas_atom_env%orb_sphi_so(i)%array)) THEN
1344 DEALLOCATE (xas_atom_env%orb_sphi_so(i)%array)
1345 END IF
1346 END DO
1347 DEALLOCATE (xas_atom_env%orb_sphi_so)
1348 END IF
1349
1350 !Clean-up libint
1351 CALL cp_libint_static_cleanup()
1352
1353 DEALLOCATE (xas_atom_env)
1354
1355 END SUBROUTINE xas_atom_env_release
1356
1357! **************************************************************************************************
1358!> \brief Releases the memory heavy attribute of xas_tdp_env that are specific to the current
1359!> excited atom
1360!> \param xas_tdp_env ...
1361!> \param atom the index of the current excited atom
1362!> \param end_of_batch whether batch specific quantities should be freed
1363! **************************************************************************************************
1364 SUBROUTINE free_exat_memory(xas_tdp_env, atom, end_of_batch)
1365
1366 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1367 INTEGER, INTENT(IN) :: atom
1368 LOGICAL :: end_of_batch
1369
1370 INTEGER :: i
1371
1372 IF (ASSOCIATED(xas_tdp_env%ri_fxc)) THEN
1373 DO i = 1, SIZE(xas_tdp_env%ri_fxc, 2)
1374 IF (ASSOCIATED(xas_tdp_env%ri_fxc(atom, i)%array)) THEN
1375 DEALLOCATE (xas_tdp_env%ri_fxc(atom, i)%array)
1376 END IF
1377 END DO
1378 END IF
1379
1380 IF (end_of_batch) THEN
1381 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_ex)) THEN
1382 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_ex)
1383 END IF
1384
1385 IF (ASSOCIATED(xas_tdp_env%ri_3c_ex)) THEN
1386 CALL dbt_destroy(xas_tdp_env%ri_3c_ex)
1387 DEALLOCATE (xas_tdp_env%ri_3c_ex)
1388 END IF
1389 END IF
1390
1391 xas_tdp_env%fxc_avail = .false.
1392
1393 END SUBROUTINE free_exat_memory
1394
1395! **************************************************************************************************
1396!> \brief Releases a batch_info type
1397!> \param batch_info ...
1398! **************************************************************************************************
1399 SUBROUTINE release_batch_info(batch_info)
1400
1401 TYPE(batch_info_type) :: batch_info
1402
1403 INTEGER :: i
1404
1405 CALL batch_info%para_env%free()
1406
1407 IF (ASSOCIATED(batch_info%so_proc_info)) THEN
1408 DO i = 1, SIZE(batch_info%so_proc_info)
1409 IF (ASSOCIATED(batch_info%so_proc_info(i)%array)) THEN
1410 DEALLOCATE (batch_info%so_proc_info(i)%array)
1411 END IF
1412 END DO
1413 DEALLOCATE (batch_info%so_proc_info)
1414 END IF
1415
1416 END SUBROUTINE release_batch_info
1417
1418! **************************************************************************************************
1419!> \brief Uses heuristics to determine a good batching of the processros for fxc integration
1420!> \param batch_size ...
1421!> \param nbatch ...
1422!> \param nex_atom ...
1423!> \param nprocs ...
1424!> \note It is here and not in xas_tdp_atom because of circular dependencies issues
1425! **************************************************************************************************
1426 SUBROUTINE get_proc_batch_sizes(batch_size, nbatch, nex_atom, nprocs)
1427
1428 INTEGER, INTENT(OUT) :: batch_size, nbatch
1429 INTEGER, INTENT(IN) :: nex_atom, nprocs
1430
1431 INTEGER :: rest, test_size
1432
1433 !We have essentially 2 cases nex_atom >= nprocs or nex_atom < nprocs
1434
1435 IF (nex_atom >= nprocs) THEN
1436
1437 !If nex_atom >= nprocs, we look from batch size (starting from 1, ending with 4) that yields
1438 !the best indicative load balance, i.e. the best spread of excited atom per batch
1439 rest = 100000
1440 DO test_size = 1, min(nprocs, 4)
1441 nbatch = nprocs/test_size
1442 IF (modulo(nex_atom, nbatch) < rest) THEN
1443 rest = modulo(nex_atom, nbatch)
1444 batch_size = test_size
1445 END IF
1446 END DO
1447 nbatch = nprocs/batch_size
1448
1449 ELSE
1450
1451 !If nex_atom < nprocs, simply devide processors in nex_atom batches
1452 !At most 128 ranks per atom, experiments have shown that if nprocs >>> nex_atom, crahes occur.
1453 !The 128 upper limit is based on trial and error
1454 nbatch = nex_atom
1455 batch_size = min(nprocs/nbatch, 128)
1456
1457 END IF
1458
1459 !Note: because of possible odd numbers of MPI ranks / excited atoms, a couple of procs can
1460 ! be excluded from the batching (max 4)
1461
1462 END SUBROUTINE get_proc_batch_sizes
1463
1464END MODULE xas_tdp_types
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
memory_utilities::reallocate
Definition memory_utilities.F:27
atom
Definition atom.F:9
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_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:629
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:220
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
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:501
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
distribution_2d_types::distribution_2d_release
subroutine, public distribution_2d_release(distribution_2d)
...
Definition distribution_2d_types.F:230
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::tddfpt_singlet
integer, parameter, public tddfpt_singlet
Definition input_constants.F:576
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:510
input_constants::xas_dip_vel
integer, parameter, public xas_dip_vel
Definition input_constants.F:688
input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition input_constants.F:576
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:510
input_constants::tddfpt_spin_flip
integer, parameter, public tddfpt_spin_flip
Definition input_constants.F:576
input_constants::xas_tdp_by_kind
integer, parameter, public xas_tdp_by_kind
Definition input_constants.F:694
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:807
input_constants::xas_tdp_by_index
integer, parameter, public xas_tdp_by_index
Definition input_constants.F:694
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:807
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:807
input_constants::tddfpt_spin_cons
integer, parameter, public tddfpt_spin_cons
Definition input_constants.F:576
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:552
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_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:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
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_static_cleanup
subroutine, public cp_libint_static_cleanup()
Definition libint_wrapper.F:1244
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:1686
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
qs_grid_atom
Definition qs_grid_atom.F:8
qs_grid_atom::deallocate_grid_atom
subroutine, public deallocate_grid_atom(grid_atom)
Deallocate a Gaussian-type orbital (GTO) basis set data set.
Definition qs_grid_atom.F:105
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_harmonics_atom::deallocate_harmonics_atom
subroutine, public deallocate_harmonics_atom(harmonics)
Deallocate the spherical harmonics set for the atom grid.
Definition qs_harmonics_atom.F:97
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::qs_loc_env_release
subroutine, public qs_loc_env_release(qs_loc_env)
...
Definition qs_loc_types.F:192
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_settings_init
subroutine, public qs_ot_settings_init(settings)
sets default values for the settings type
Definition qs_ot_types.F:214
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::xas_tdp_env_create
subroutine, public xas_tdp_env_create(xas_tdp_env)
Creates a TDP XAS environment type.
Definition xas_tdp_types.F:723
xas_tdp_types::xas_tdp_env_release
subroutine, public xas_tdp_env_release(xas_tdp_env)
Releases the TDP XAS environment type.
Definition xas_tdp_types.F:768
xas_tdp_types::donor_state_create
subroutine, public donor_state_create(donor_state)
Creates a donor_state.
Definition xas_tdp_types.F:909
xas_tdp_types::get_proc_batch_sizes
subroutine, public get_proc_batch_sizes(batch_size, nbatch, nex_atom, nprocs)
Uses heuristics to determine a good batching of the processros for fxc integration.
Definition xas_tdp_types.F:1427
xas_tdp_types::xas_tdp_control_release
subroutine, public xas_tdp_control_release(xas_tdp_control)
Releases the xas_tdp_control_type.
Definition xas_tdp_types.F:445
xas_tdp_types::xas_atom_env_create
subroutine, public xas_atom_env_create(xas_atom_env)
Creates a xas_atom_env type.
Definition xas_tdp_types.F:1201
xas_tdp_types::set_xas_tdp_env
subroutine, public set_xas_tdp_env(xas_tdp_env, nex_atoms, nex_kinds)
Sets values of selected variables within the TDP XAS environment type.
Definition xas_tdp_types.F:893
xas_tdp_types::free_ds_memory
subroutine, public free_ds_memory(donor_state)
Deallocate a donor_state's heavy attributes.
Definition xas_tdp_types.F:1108
xas_tdp_types::release_batch_info
subroutine, public release_batch_info(batch_info)
Releases a batch_info type.
Definition xas_tdp_types.F:1400
xas_tdp_types::set_donor_state
subroutine, public set_donor_state(donor_state, at_index, at_symbol, kind_index, state_type)
sets specified values of the donor state type
Definition xas_tdp_types.F:950
xas_tdp_types::xas_tdp_control_create
subroutine, public xas_tdp_control_create(xas_tdp_control)
Creates and initializes the xas_tdp_control_type.
Definition xas_tdp_types.F:380
xas_tdp_types::free_exat_memory
subroutine, public free_exat_memory(xas_tdp_env, atom, end_of_batch)
Releases the memory heavy attribute of xas_tdp_env that are specific to the current excited atom.
Definition xas_tdp_types.F:1365
xas_tdp_types::xas_atom_env_release
subroutine, public xas_atom_env_release(xas_atom_env)
Releases the xas_atom_env type.
Definition xas_tdp_types.F:1230
xas_tdp_types::read_xas_tdp_control
subroutine, public read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
Reads the inputs and stores in xas_tdp_control_type.
Definition xas_tdp_types.F:479
cp_array_utils::cp_1d_i_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:221
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_array_utils::cp_2d_i_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:231
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
cp_array_utils::cp_3d_r_p_type
represent a pointer to a 3d array
Definition cp_array_utils.F:119
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:80
qs_ot_types::qs_ot_settings_type
notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
Definition qs_ot_types.F:63
xas_tdp_types::batch_info_type
Definition xas_tdp_types.F:314
xas_tdp_types::donor_state_type
Type containing informations about a single donor state.
Definition xas_tdp_types.F:269
xas_tdp_types::xas_atom_env_type
a environment type that contains all the info needed for XAS_TDP atomic grid calculations
Definition xas_tdp_types.F:343
xas_tdp_types::xas_tdp_control_type
Type containing control information for TDP XAS calculations.
Definition xas_tdp_types.F:102
xas_tdp_types::xas_tdp_env_type
Type containing informations such as inputs and results for TDP XAS calculations.
Definition xas_tdp_types.F:194