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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 :: spin_dip = .false.
128 LOGICAL :: do_loc = .false.
129 LOGICAL :: do_uks = .false.
130 LOGICAL :: do_roks = .false.
131 LOGICAL :: do_soc = .false.
132 LOGICAL :: do_singlet = .false.
133 LOGICAL :: do_triplet = .false.
134 LOGICAL :: do_spin_cons = .false.
135 LOGICAL :: do_spin_flip = .false.
136 LOGICAL :: is_periodic = .false.
137 INTEGER, DIMENSION(:), POINTER :: list_ex_atoms => null()
138 CHARACTER(len=default_string_length), &
139 DIMENSION(:), POINTER :: list_ex_kinds => null()
140 INTEGER, DIMENSION(:, :), POINTER :: state_types => null()
141 TYPE(section_vals_type), POINTER :: loc_subsection => null()
142 TYPE(section_vals_type), POINTER :: print_loc_subsection => null()
143 CHARACTER(len=default_string_length), &
144 DIMENSION(:, :), POINTER :: grid_info => null()
145 TYPE(qs_ot_settings_type), POINTER :: ot_settings => null()
146
147 LOGICAL :: do_gw2x = .false.
148 LOGICAL :: xps_only = .false.
149 REAL(dp) :: gw2x_eps = 0.0_dp
150 LOGICAL :: pseudo_canonical = .false.
151 INTEGER :: max_gw2x_iter = 0
152 REAL(dp) :: c_os = 0.0_dp
153 REAL(dp) :: c_ss = 0.0_dp
154 INTEGER :: batch_size = 0
155
156 END TYPE xas_tdp_control_type
157
158!> *************************************************************************************************
159!> \brief Type containing informations such as inputs and results for TDP XAS calculations
160!> \param state_type_char an array containing the general donor state types as char (1s, 2s, 2p, ...)
161!> \param nex_atoms number of excited atoms
162!> \param nex_kinds number of excited kinds
163!> \param ex_atom_indices array containing the indices of the excited atoms
164!> \param ex_kind_indices array containing the indices of the excited kinds
165!> \param state_types columns correspond to the different donor states of each excited atom
166!> \param qs_loc_env the environment type dealing with the possible localization of donor orbitals
167!> \param mos_of_ex_atoms links lowest energy MOs to excited atoms. Elements of value 1 mark the
168!> association between the MO irow and the excited atom icolumn. The third index is for spin
169!> \param ri_inv_coul the inverse coulomb RI integral (P|Q)^-1, updated for each excited kind
170!> based on basis functions of the RI_XAS basis for that kind
171!> \param ri_inv_ex the inverse exchange RI integral (P|Q)^-1, updated for each excited kind
172!> based on basis functions of the RI_XAS basis for that kind, and with the exchange operator
173!> Optionally, if a RI metric is present, contains M^-1 (P|Q) M^-1
174!> \param q_projector the projector on the unperturbed, unoccupied ground state as a dbcsr matrix,
175!> for each spin
176!> \param dipmat the dbcsr matrices containing the dipole in x,y,z directions evaluated on the
177!> contracted spherical gaussians. It can either be in the length or the velocity
178!> representation. For length representation, it has to be computed once with the origin on
179!> each excited atom
180!> \param quadmat the dbcsr matrices containing the electric quadrupole in x2, xy, xz, y2, yz and z2
181!> directions in the AO basis. It is always in the length representation with the origin
182!> set to the current excited atom
183!> \param ri_3c_coul the tensor containing the RI 3-cetner Coulomb integrals (computed once)
184!> \param ri_3c_ex the tensor containing the RI 3-center exchange integrals (computed for each ex atom)
185!> \param opt_dist2d_coul an optimized distribution_2d for localized Coulomb 3-center integrals
186!> \param opt_dist2d_ex an optimized distribution_2d for localized exchange 3-center integrals
187!> \param ri_fxc the array of xc integrals of type (P|fxc|Q), for alpha-alpha, alpha-beta and beta-beta
188!> \param fxc_avail a boolean telling whwther fxc is availavle on all procs
189!> \param orb_soc the matrix where the SOC is evaluated wrt the orbital basis set, for x,y,z
190!> \param matrix_shalf the SQRT of the orbital overlap matrix, stored for PDOS use
191!> \param ot_prec roeconditioner for the OT solver
192!> \param lumo_evecs the LUMOs used as guess for OT
193!> \param lumo_evals the associated LUMO evals
194!> *************************************************************************************************
195 TYPE xas_tdp_env_type
196 CHARACTER(len=2), DIMENSION(3) :: state_type_char = ""
197 INTEGER :: nex_atoms = 0
198 INTEGER :: nex_kinds = 0
199 INTEGER, DIMENSION(:), POINTER :: ex_atom_indices => null()
200 INTEGER, DIMENSION(:), POINTER :: ex_kind_indices => null()
201 INTEGER, DIMENSION(:, :), POINTER :: state_types => null()
202 TYPE(dbt_type), POINTER :: ri_3c_coul => null()
203 TYPE(dbt_type), POINTER :: ri_3c_ex => null()
204 TYPE(donor_state_type), DIMENSION(:), &
205 POINTER :: donor_states => null()
206 INTEGER, DIMENSION(:, :, :), POINTER :: mos_of_ex_atoms => null()
207 TYPE(cp_fm_type), DIMENSION(:), &
208 POINTER :: mo_coeff => null()
209 TYPE(qs_loc_env_type), POINTER :: qs_loc_env => null()
210 REAL(dp), DIMENSION(:, :), POINTER :: ri_inv_coul => null()
211 REAL(dp), DIMENSION(:, :), POINTER :: ri_inv_ex => null()
212 TYPE(distribution_2d_type), POINTER :: opt_dist2d_coul => null()
213 TYPE(distribution_2d_type), POINTER :: opt_dist2d_ex => null()
214 TYPE(dbcsr_p_type), DIMENSION(:), &
215 POINTER :: q_projector => null()
216 TYPE(dbcsr_p_type), DIMENSION(:), &
217 POINTER :: dipmat => null()
218 TYPE(dbcsr_p_type), DIMENSION(:), &
219 POINTER :: quadmat => null()
220 TYPE(cp_2d_r_p_type), DIMENSION(:, :), &
221 POINTER :: ri_fxc => null()
222 LOGICAL :: fxc_avail = .false.
223 TYPE(dbcsr_p_type), DIMENSION(:), &
224 POINTER :: orb_soc => null()
225 TYPE(cp_fm_type), POINTER :: matrix_shalf => null()
226 TYPE(cp_fm_type), DIMENSION(:), &
227 POINTER :: lumo_evecs => null()
228
229 TYPE(cp_1d_r_p_type), DIMENSION(:), &
230 POINTER :: lumo_evals => null()
231 TYPE(dbcsr_p_type), DIMENSION(:), &
232 POINTER :: ot_prec => null()
233 TYPE(dbcsr_p_type), DIMENSION(:), &
234 POINTER :: fock_matrix => null()
235 TYPE(cp_fm_type), POINTER :: lumo_coeffs => null()
236 INTEGER :: nvirt = 0
237 END TYPE xas_tdp_env_type
238
239!> *************************************************************************************************
240!> \brief Type containing informations about a single donor state
241!> \param at_index the index of the atom to which the state belongs
242!> \param kind_index the index of the atomic kind to which the state belongs
243!> \param ndo_mo the number of donor MOs per spin
244!> \param at_symbol the chemical symbol of the atom to which the state belongs
245!> \param state_type whether this is a 1s, 2s, etc state
246!> \param energy_evals the energy eigenvalue of the donor state, for each spin
247!> \param gw2x_evals the GW2X corrected energy eigenvalue of the donor state, for each spin
248!> \param mo_indices indices of associated MOs. Greater than 1 when not a s-type state.
249!> \param sc_coeffs solutions of the linear-response TDDFT equation for spin-conserving open-shell
250!> \param sf_coeffs solutions of the linear-response TDDFT equation for spin-flip open-shell
251!> \param sg_coeffs solutions of the linear-response TDDFT singlet equations
252!> \param tp_coeffs solutions of the linear-response TDDFT triplet equations
253!> \param gs_coeffs the ground state MO coefficients
254!> \param contract_coeffs the subset of gs_coeffs centered on excited atom, used for RI contraction
255!> \param sc_evals open-shell spin-conserving excitation energies
256!> \param sf_evals open-shell spin-flip excitation energies
257!> \param sg_evals singlet excitation energies => the eigenvalues of the linear response equation
258!> \param tp_evals triplet excitation energies => the eigenvalues of the linear response equation
259!> \param soc_evals excitation energies after inclusion of SOC
260!> \param osc_str dipole oscilaltor strengths (sum and x,y,z contributions)
261!> \param soc_osc_str dipole oscillator strengths after the inclusion of SOC (sum and x,y,z contributions)
262!> \param quad_osc_str quadrupole oscilaltor strengths
263!> \param soc_quad_osc_str quadrupole oscillator strengths after the inclusion of SOC
264!> \param sc_matrix_tdp the dbcsr matrix to be diagonalized for open-shell spin-conserving calculations
265!> \param sf_matrix_tdp the dbcsr matrix to be diagonalized for open-shell spin-flip calculations
266!> \param sg_matrix_tdp the dbcsr matrix to be diagonalized to solve the problem for singlets
267!> \param tp_matrix_tdp the dbcsr matrix to be diagonalized to solve the problem for triplets
268!> \param metric the metric of the linear response problem M*c = omega*S*c and its inverse
269!> \param matrix_aux the auxiliary matrix (A-D+E)^1/2 used to make the problem Hermitian
270!> \param blk_size the col/row block size of the dbcsr matrices
271!> \param dbcsr_dist the distribution of the dbcsr matrices
272!> *************************************************************************************************
273 TYPE donor_state_type
274 INTEGER :: at_index = 0
275 INTEGER :: kind_index = 0
276 INTEGER :: ndo_mo = 0
277 CHARACTER(LEN=default_string_length) :: at_symbol = ""
278 INTEGER :: state_type = 0
279 INTEGER, DIMENSION(:), POINTER :: blk_size => null()
280 REAL(dp), DIMENSION(:, :), POINTER :: energy_evals => null()
281 REAL(dp), DIMENSION(:, :), POINTER :: gw2x_evals => null()
282 INTEGER, DIMENSION(:, :), POINTER :: mo_indices => null()
283 TYPE(cp_fm_type), POINTER :: sc_coeffs => null()
284 TYPE(cp_fm_type), POINTER :: sf_coeffs => null()
285 TYPE(cp_fm_type), POINTER :: sg_coeffs => null()
286 TYPE(cp_fm_type), POINTER :: tp_coeffs => null()
287 TYPE(cp_fm_type), POINTER :: gs_coeffs => null()
288 REAL(dp), DIMENSION(:, :), POINTER :: contract_coeffs => null()
289 REAL(dp), DIMENSION(:), POINTER :: sc_evals => null()
290 REAL(dp), DIMENSION(:), POINTER :: sf_evals => null()
291 REAL(dp), DIMENSION(:), POINTER :: sg_evals => null()
292 REAL(dp), DIMENSION(:), POINTER :: tp_evals => null()
293 REAL(dp), DIMENSION(:), POINTER :: soc_evals => null()
294 REAL(dp), DIMENSION(:, :), POINTER :: osc_str => null()
295 REAL(dp), DIMENSION(:, :), POINTER :: alpha_osc => null()
296 REAL(dp), DIMENSION(:, :), POINTER :: beta_osc => null()
297 REAL(dp), DIMENSION(:, :), POINTER :: soc_osc_str => null()
298 REAL(dp), DIMENSION(:), POINTER :: quad_osc_str => null()
299 REAL(dp), DIMENSION(:), POINTER :: soc_quad_osc_str => null()
300 TYPE(dbcsr_type), POINTER :: sc_matrix_tdp => null()
301 TYPE(dbcsr_type), POINTER :: sf_matrix_tdp => null()
302 TYPE(dbcsr_type), POINTER :: sg_matrix_tdp => null()
303 TYPE(dbcsr_type), POINTER :: tp_matrix_tdp => null()
304 TYPE(dbcsr_p_type), DIMENSION(:), &
305 POINTER :: metric => null()
306 TYPE(dbcsr_type), POINTER :: matrix_aux => null()
307 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
308
309 END TYPE donor_state_type
310
311! Some helper types for xas_tdp_atom
312 TYPE grid_atom_p_type
313 TYPE(grid_atom_type), POINTER :: grid_atom => null()
314 END TYPE grid_atom_p_type
315
316 TYPE harmonics_atom_p_type
317 TYPE(harmonics_atom_type), POINTER :: harmonics_atom => null()
318 END TYPE harmonics_atom_p_type
319
320 TYPE batch_info_type
321 TYPE(mp_para_env_type) :: para_env = mp_para_env_type()
322 INTEGER :: batch_size = 0
323 INTEGER :: nbatch = 0
324 INTEGER :: ibatch = 0
325 INTEGER :: ipe = 0
326 INTEGER, DIMENSION(:), ALLOCATABLE :: nso_proc
327 INTEGER, DIMENSION(:, :), ALLOCATABLE :: so_bo
328 TYPE(cp_2d_i_p_type), POINTER, DIMENSION(:) :: so_proc_info => null()
329 END TYPE batch_info_type
330
331! **************************************************************************************************
332!> \brief a environment type that contains all the info needed for XAS_TDP atomic grid calculations
333!> \param ri_radius defines the neighbors in the RI projection of the density
334!> \param nspins ...
335!> \param excited_atoms the atoms for which RI xc-kernel calculations must be done
336!> \param excited_kinds the kinds for which RI xc-kernel calculations must be done
337!> \param grid_atom_set the set of atomic grid for each kind
338!> \param ri_dcoeff the expansion coefficients to express the density in the RI basis for each atom
339!> \param exat_neighbors the neighbors of each excited atom
340!> \param ri_sphi_so contains the coefficient for direct contraction from so to sgf, for the ri basis
341!> \param orb_sphi_so contains the coefficient for direct contraction from so to sgf, for the orb basis
342!> \param ga the angular part of the spherical gaussians on the grid of excited kinds
343!> \param gr the radial part of the spherical gaussians on the grid of excited kinds
344!> \param dgr1 first radial part of the gradient of the RI spherical gaussians
345!> \param dgr2 second radial part of the gradient of the RI spherical gaussians
346!> \param dga1 first angular part of the gradient of the RI spherical gaussians
347!> \param dga2 second angular part of the gradient of the RI spherical gaussians
348!> *************************************************************************************************
349 TYPE xas_atom_env_type
350 INTEGER :: nspins = 0
351 REAL(dp) :: ri_radius = 0.0_dp
352 INTEGER, DIMENSION(:), POINTER :: excited_atoms => null()
353 INTEGER, DIMENSION(:), POINTER :: excited_kinds => null()
354 INTEGER, DIMENSION(:), POINTER :: proc_of_exat => null()
355 TYPE(grid_atom_p_type), DIMENSION(:), POINTER :: grid_atom_set => null()
356 TYPE(harmonics_atom_p_type), DIMENSION(:), &
357 POINTER :: harmonics_atom_set => null()
358 TYPE(cp_1d_r_p_type), DIMENSION(:, :, :), POINTER :: ri_dcoeff => null()
359 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: ri_sphi_so => null()
360 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: orb_sphi_so => null()
361 TYPE(cp_1d_i_p_type), DIMENSION(:), POINTER :: exat_neighbors => null()
362 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: ga => null(), gr => null(), dgr1 => null(), dgr2 => null()
363 TYPE(cp_3d_r_p_type), DIMENSION(:), POINTER :: dga1 => null(), dga2 => null()
364 END TYPE xas_atom_env_type
365
366 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'xas_tdp_types'
367
368! *** Public data types ***
369 PUBLIC :: xas_tdp_env_type, donor_state_type, xas_tdp_control_type, xas_atom_env_type, &
370 batch_info_type
371
372! *** Public subroutines ***
373 PUBLIC :: set_donor_state, free_ds_memory, release_batch_info, &
374 xas_tdp_env_create, xas_tdp_env_release, set_xas_tdp_env, &
375 xas_tdp_control_create, xas_tdp_control_release, read_xas_tdp_control, &
376 xas_atom_env_create, xas_atom_env_release, donor_state_create, free_exat_memory, &
377 get_proc_batch_sizes
378
379CONTAINS
380
381! **************************************************************************************************
382!> \brief Creates and initializes the xas_tdp_control_type
383!> \param xas_tdp_control the type to initialize
384! **************************************************************************************************
385 SUBROUTINE xas_tdp_control_create(xas_tdp_control)
386
387 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
388
389 cpassert(.NOT. ASSOCIATED(xas_tdp_control))
390 ALLOCATE (xas_tdp_control)
391
392 xas_tdp_control%define_excited = xas_tdp_by_index
393 xas_tdp_control%n_search = -1
394 xas_tdp_control%dipole_form = xas_dip_vel
395 xas_tdp_control%do_hfx = .false.
396 xas_tdp_control%do_xc = .false.
397 xas_tdp_control%do_coulomb = .true.
398 xas_tdp_control%do_ri_metric = .false.
399 xas_tdp_control%sx = 1.0_dp
400 xas_tdp_control%eps_range = 1.0e-6_dp
401 xas_tdp_control%eps_screen = 1.0e-10_dp
402 xas_tdp_control%eps_pgf = -1.0_dp
403 xas_tdp_control%eps_filter = 1.0e-10_dp
404 xas_tdp_control%ri_radius = 0.0_dp
405 xas_tdp_control%x_potential%potential_type = do_potential_coulomb
406 xas_tdp_control%x_potential%cutoff_radius = 0.0_dp
407 xas_tdp_control%x_potential%omega = 0.0_dp
408 xas_tdp_control%x_potential%filename = " "
409 xas_tdp_control%ri_m_potential%potential_type = do_potential_coulomb
410 xas_tdp_control%ri_m_potential%cutoff_radius = 0.0_dp
411 xas_tdp_control%ri_m_potential%omega = 0.0_dp
412 xas_tdp_control%ri_m_potential%filename = " "
413 xas_tdp_control%check_only = .false.
414 xas_tdp_control%tamm_dancoff = .false.
415 xas_tdp_control%do_ot = .true.
416 xas_tdp_control%do_quad = .false.
417 xas_tdp_control%xyz_dip = .false.
418 xas_tdp_control%spin_dip = .false.
419 xas_tdp_control%do_loc = .false.
420 xas_tdp_control%do_uks = .false.
421 xas_tdp_control%do_roks = .false.
422 xas_tdp_control%do_soc = .false.
423 xas_tdp_control%do_singlet = .false.
424 xas_tdp_control%do_triplet = .false.
425 xas_tdp_control%do_spin_cons = .false.
426 xas_tdp_control%do_spin_flip = .false.
427 xas_tdp_control%is_periodic = .false.
428 xas_tdp_control%n_excited = -1
429 xas_tdp_control%e_range = -1.0_dp
430 xas_tdp_control%ot_max_iter = 500
431 xas_tdp_control%ot_eps_iter = 1.0e-4_dp
432 xas_tdp_control%c_os = 1.0_dp
433 xas_tdp_control%c_ss = 1.0_dp
434 xas_tdp_control%batch_size = 64
435 xas_tdp_control%do_gw2x = .false.
436 xas_tdp_control%xps_only = .false.
437 NULLIFY (xas_tdp_control%state_types)
438 NULLIFY (xas_tdp_control%list_ex_atoms)
439 NULLIFY (xas_tdp_control%list_ex_kinds)
440 NULLIFY (xas_tdp_control%loc_subsection)
441 NULLIFY (xas_tdp_control%print_loc_subsection)
442 NULLIFY (xas_tdp_control%grid_info)
443 NULLIFY (xas_tdp_control%ot_settings)
444
445 END SUBROUTINE xas_tdp_control_create
446
447! **************************************************************************************************
448!> \brief Releases the xas_tdp_control_type
449!> \param xas_tdp_control the type to release
450! **************************************************************************************************
451 SUBROUTINE xas_tdp_control_release(xas_tdp_control)
452
453 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
454
455 IF (ASSOCIATED(xas_tdp_control)) THEN
456 IF (ASSOCIATED(xas_tdp_control%list_ex_atoms)) THEN
457 DEALLOCATE (xas_tdp_control%list_ex_atoms)
458 END IF
459 IF (ASSOCIATED(xas_tdp_control%list_ex_kinds)) THEN
460 DEALLOCATE (xas_tdp_control%list_ex_kinds)
461 END IF
462 IF (ASSOCIATED(xas_tdp_control%state_types)) THEN
463 DEALLOCATE (xas_tdp_control%state_types)
464 END IF
465 IF (ASSOCIATED(xas_tdp_control%grid_info)) THEN
466 DEALLOCATE (xas_tdp_control%grid_info)
467 END IF
468 IF (ASSOCIATED(xas_tdp_control%loc_subsection)) THEN
469 !recursive, print_loc_subsection removed too
470 CALL section_vals_release(xas_tdp_control%loc_subsection)
471 END IF
472 IF (ASSOCIATED(xas_tdp_control%ot_settings)) THEN
473 DEALLOCATE (xas_tdp_control%ot_settings)
474 END IF
475 DEALLOCATE (xas_tdp_control)
476 END IF
477
478 END SUBROUTINE xas_tdp_control_release
479
480! **************************************************************************************************
481!> \brief Reads the inputs and stores in xas_tdp_control_type
482!> \param xas_tdp_control the type where inputs are stored
483!> \param xas_tdp_section the section from which input are read
484! **************************************************************************************************
485 SUBROUTINE read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
486
487 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
488 TYPE(section_vals_type), POINTER :: xas_tdp_section
489
490 CHARACTER(len=default_string_length), &
491 DIMENSION(:), POINTER :: k_list
492 INTEGER :: excitation, irep, nexc, nrep, ot_method, &
493 xc_param
494 INTEGER, DIMENSION(:), POINTER :: a_list, t_list
495
496 NULLIFY (k_list, a_list, t_list)
497
498! Deal with the lone keywords
499
500 CALL section_vals_val_get(xas_tdp_section, "CHECK_ONLY", &
501 l_val=xas_tdp_control%check_only)
502
503 CALL section_vals_val_get(xas_tdp_section, "TAMM_DANCOFF", &
504 l_val=xas_tdp_control%tamm_dancoff)
505
506 CALL section_vals_val_get(xas_tdp_section, "SPIN_ORBIT_COUPLING", &
507 l_val=xas_tdp_control%do_soc)
508
509 CALL section_vals_val_get(xas_tdp_section, "DIPOLE_FORM", i_val=xas_tdp_control%dipole_form)
510
511 CALL section_vals_val_get(xas_tdp_section, "QUADRUPOLE", l_val=xas_tdp_control%do_quad)
512
513 CALL section_vals_val_get(xas_tdp_section, "XYZ_DIPOLE", l_val=xas_tdp_control%xyz_dip)
514
515 CALL section_vals_val_get(xas_tdp_section, "SPIN_DIPOLE", l_val=xas_tdp_control%spin_dip)
516
517 CALL section_vals_val_get(xas_tdp_section, "EPS_PGF_XAS", n_rep_val=nrep)
518 IF (nrep > 0) CALL section_vals_val_get(xas_tdp_section, "EPS_PGF_XAS", r_val=xas_tdp_control%eps_pgf)
519
520 CALL section_vals_val_get(xas_tdp_section, "EPS_FILTER", r_val=xas_tdp_control%eps_filter)
521
522 CALL section_vals_val_get(xas_tdp_section, "GRID", n_rep_val=nrep)
523
524 IF (.NOT. ASSOCIATED(xas_tdp_control%grid_info)) THEN
525 ALLOCATE (xas_tdp_control%grid_info(nrep, 3))
526 DO irep = 1, nrep
527 CALL section_vals_val_get(xas_tdp_section, "GRID", i_rep_val=irep, c_vals=k_list)
528 IF (SIZE(k_list) .NE. 3) cpabort("The GRID keyword needs three values")
529 xas_tdp_control%grid_info(irep, :) = k_list
530 END DO
531 END IF
532
533 CALL section_vals_val_get(xas_tdp_section, "EXCITATIONS", n_rep_val=nrep)
534 DO irep = 1, nrep
535 CALL section_vals_val_get(xas_tdp_section, "EXCITATIONS", i_rep_val=irep, i_val=excitation)
536 IF (excitation == tddfpt_singlet) xas_tdp_control%do_singlet = .true.
537 IF (excitation == tddfpt_triplet) xas_tdp_control%do_triplet = .true.
538 IF (excitation == tddfpt_spin_cons) xas_tdp_control%do_spin_cons = .true.
539 IF (excitation == tddfpt_spin_flip) xas_tdp_control%do_spin_flip = .true.
540 END DO
541
542 CALL section_vals_val_get(xas_tdp_section, "N_EXCITED", &
543 i_val=xas_tdp_control%n_excited)
544 CALL section_vals_val_get(xas_tdp_section, "ENERGY_RANGE", &
545 r_val=xas_tdp_control%e_range)
546 !store the range in Hartree, not eV
547 xas_tdp_control%e_range = xas_tdp_control%e_range/evolt
548
549! Deal with the DONOR_STATES subsection
550
551 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%DEFINE_EXCITED", &
552 i_val=xas_tdp_control%define_excited)
553
554 IF (.NOT. ASSOCIATED(xas_tdp_control%list_ex_kinds)) THEN
555 IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_index) THEN
556
557 ALLOCATE (xas_tdp_control%list_ex_kinds(0))
558
559 ELSE IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_kind) THEN
560
561 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%KIND_LIST", c_vals=k_list)
562
563 IF (ASSOCIATED(k_list)) THEN
564 nexc = SIZE(k_list)
565 ALLOCATE (xas_tdp_control%list_ex_kinds(nexc))
566 xas_tdp_control%list_ex_kinds = k_list
567 END IF
568
569 END IF
570 END IF
571
572 IF (.NOT. ASSOCIATED(xas_tdp_control%list_ex_atoms)) THEN
573 IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_kind) THEN
574
575 ALLOCATE (xas_tdp_control%list_ex_atoms(0))
576
577 ELSE IF (xas_tdp_control%define_excited .EQ. xas_tdp_by_index) THEN
578
579 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%ATOM_LIST", i_vals=a_list)
580
581 IF (ASSOCIATED(a_list)) THEN
582 nexc = SIZE(a_list)
583 CALL reallocate(xas_tdp_control%list_ex_atoms, 1, nexc)
584 xas_tdp_control%list_ex_atoms = a_list
585 END IF
586
587 END IF
588 END IF
589
590 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%STATE_TYPES", n_rep_val=nrep)
591
592 IF (.NOT. ASSOCIATED(xas_tdp_control%state_types)) THEN
593 ALLOCATE (xas_tdp_control%state_types(nrep, nexc))
594 DO irep = 1, nrep
595 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%STATE_TYPES", i_rep_val=irep, i_vals=t_list)
596 IF (SIZE(t_list) .NE. nexc) THEN
597 cpabort("The STATE_TYPES keywords do not have the correct number of entries.")
598 END IF
599 xas_tdp_control%state_types(irep, :) = t_list
600 END DO
601 END IF
602 IF (all(xas_tdp_control%state_types == 0)) cpabort("Please specify STATE_TYPES")
603
604 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%N_SEARCH", i_val=xas_tdp_control%n_search)
605
606 CALL section_vals_val_get(xas_tdp_section, "DONOR_STATES%LOCALIZE", l_val=xas_tdp_control%do_loc)
607
608! Deal with the KERNEL subsection
609 CALL section_vals_val_get(xas_tdp_section, "KERNEL%XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
610 i_val=xc_param)
611 xas_tdp_control%do_xc = xc_param .NE. xc_none
612 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%_SECTION_PARAMETERS_", &
613 l_val=xas_tdp_control%do_hfx)
614
615 CALL section_vals_val_get(xas_tdp_section, "KERNEL%RI_REGION", r_val=xas_tdp_control%ri_radius)
616 xas_tdp_control%ri_radius = bohr*xas_tdp_control%ri_radius
617
618 IF (xas_tdp_control%do_hfx) THEN
619 !The main exact echange potential and related params
620 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%SCALE", &
621 r_val=xas_tdp_control%sx)
622 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%POTENTIAL_TYPE", &
623 i_val=xas_tdp_control%x_potential%potential_type)
624 !truncated Coulomb
625 IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN
626 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%T_C_G_DATA", &
627 c_val=xas_tdp_control%x_potential%filename)
628 IF (.NOT. file_exists(xas_tdp_control%x_potential%filename)) THEN
629 cpabort("Could not find provided T_C_G_DATA file.")
630 END IF
631 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%CUTOFF_RADIUS", &
632 r_val=xas_tdp_control%x_potential%cutoff_radius)
633 !store the range in bohrs
634 xas_tdp_control%x_potential%cutoff_radius = bohr*xas_tdp_control%x_potential%cutoff_radius
635 END IF
636
637 !short range erfc
638 IF (xas_tdp_control%x_potential%potential_type == do_potential_short) THEN
639 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%OMEGA", &
640 r_val=xas_tdp_control%x_potential%omega)
641 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%EPS_RANGE", &
642 r_val=xas_tdp_control%eps_range)
643 !get the effective range (omega in 1/a0, range in a0)
644 CALL erfc_cutoff(xas_tdp_control%eps_range, xas_tdp_control%x_potential%omega, &
645 xas_tdp_control%x_potential%cutoff_radius)
646
647 END IF
648
649 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%EPS_SCREENING", &
650 r_val=xas_tdp_control%eps_screen)
651 !The RI metric stuff
652 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%_SECTION_PARAMETERS_", &
653 l_val=xas_tdp_control%do_ri_metric)
654 IF (xas_tdp_control%do_ri_metric) THEN
655
656 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%POTENTIAL_TYPE", &
657 i_val=xas_tdp_control%ri_m_potential%potential_type)
658
659 !truncated Coulomb
660 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN
661 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%T_C_G_DATA", &
662 c_val=xas_tdp_control%ri_m_potential%filename)
663 IF (.NOT. file_exists(xas_tdp_control%ri_m_potential%filename)) THEN
664 cpabort("Could not find provided T_C_G_DATA file.")
665 END IF
666 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%CUTOFF_RADIUS", &
667 r_val=xas_tdp_control%ri_m_potential%cutoff_radius)
668 !store the range in bohrs
669 xas_tdp_control%ri_m_potential%cutoff_radius = bohr*xas_tdp_control%ri_m_potential%cutoff_radius
670 END IF
671
672 !short range erfc
673 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_short) THEN
674 CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%OMEGA", &
675 r_val=xas_tdp_control%ri_m_potential%omega)
676 !get the effective range (omega in 1/a0, range in a0)
677 CALL erfc_cutoff(xas_tdp_control%eps_range, xas_tdp_control%ri_m_potential%omega, &
678 xas_tdp_control%ri_m_potential%cutoff_radius)
679
680 END IF
681 ELSE
682 !No defined metric, V-approximation, set all ri_m_potential params to those of x_pot
683 xas_tdp_control%ri_m_potential = xas_tdp_control%x_potential
684
685 END IF
686
687 END IF
688
689 IF ((.NOT. xas_tdp_control%do_xc) .AND. (.NOT. xas_tdp_control%do_hfx)) THEN
690 !then no coulomb either and go full DFT
691 xas_tdp_control%do_coulomb = .false.
692 END IF
693
694 !Set up OT settings
695 ALLOCATE (xas_tdp_control%ot_settings)
696 CALL qs_ot_settings_init(xas_tdp_control%ot_settings)
697 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%_SECTION_PARAMETERS_", &
698 l_val=xas_tdp_control%do_ot)
699
700 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%MINIMIZER", i_val=ot_method)
701 SELECT CASE (ot_method)
702 CASE (ot_mini_cg)
703 xas_tdp_control%ot_settings%ot_method = "CG"
704 CASE (ot_mini_diis)
705 xas_tdp_control%ot_settings%ot_method = "DIIS"
706 END SELECT
707
708 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%MAX_ITER", &
709 i_val=xas_tdp_control%ot_max_iter)
710 CALL section_vals_val_get(xas_tdp_section, "OT_SOLVER%EPS_ITER", &
711 r_val=xas_tdp_control%ot_eps_iter)
712
713 !GW2X
714 CALL section_vals_val_get(xas_tdp_section, "GW2X%_SECTION_PARAMETERS_", l_val=xas_tdp_control%do_gw2x)
715 IF (xas_tdp_control%do_gw2x) THEN
716 CALL section_vals_val_get(xas_tdp_section, "GW2X%EPS_GW2X", r_val=xas_tdp_control%gw2x_eps)
717 CALL section_vals_val_get(xas_tdp_section, "GW2X%XPS_ONLY", l_val=xas_tdp_control%xps_only)
718 CALL section_vals_val_get(xas_tdp_section, "GW2X%C_OS", r_val=xas_tdp_control%c_os)
719 CALL section_vals_val_get(xas_tdp_section, "GW2X%C_SS", r_val=xas_tdp_control%c_ss)
720 CALL section_vals_val_get(xas_tdp_section, "GW2X%MAX_GW2X_ITER", i_val=xas_tdp_control%max_gw2x_iter)
721 CALL section_vals_val_get(xas_tdp_section, "GW2X%PSEUDO_CANONICAL", l_val=xas_tdp_control%pseudo_canonical)
722 CALL section_vals_val_get(xas_tdp_section, "GW2X%BATCH_SIZE", i_val=xas_tdp_control%batch_size)
723 END IF
724
725 END SUBROUTINE read_xas_tdp_control
726
727! **************************************************************************************************
728!> \brief Creates a TDP XAS environment type
729!> \param xas_tdp_env the type to create
730! **************************************************************************************************
731 SUBROUTINE xas_tdp_env_create(xas_tdp_env)
732
733 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
734
735 ALLOCATE (xas_tdp_env)
736
737 xas_tdp_env%nex_atoms = 1
738 xas_tdp_env%nex_kinds = 1
739 xas_tdp_env%fxc_avail = .false.
740
741 NULLIFY (xas_tdp_env%ex_atom_indices)
742 NULLIFY (xas_tdp_env%ex_kind_indices)
743 NULLIFY (xas_tdp_env%state_types)
744 NULLIFY (xas_tdp_env%donor_states)
745 NULLIFY (xas_tdp_env%qs_loc_env)
746 NULLIFY (xas_tdp_env%mos_of_ex_atoms)
747 NULLIFY (xas_tdp_env%mo_coeff)
748 NULLIFY (xas_tdp_env%ri_inv_coul)
749 NULLIFY (xas_tdp_env%ri_inv_ex)
750 NULLIFY (xas_tdp_env%opt_dist2d_coul)
751 NULLIFY (xas_tdp_env%opt_dist2d_ex)
752 NULLIFY (xas_tdp_env%q_projector)
753 NULLIFY (xas_tdp_env%dipmat)
754 NULLIFY (xas_tdp_env%quadmat)
755 NULLIFY (xas_tdp_env%ri_3c_coul)
756 NULLIFY (xas_tdp_env%ri_3c_ex)
757 NULLIFY (xas_tdp_env%ri_fxc)
758 NULLIFY (xas_tdp_env%orb_soc)
759 NULLIFY (xas_tdp_env%matrix_shalf)
760 NULLIFY (xas_tdp_env%lumo_evecs)
761 NULLIFY (xas_tdp_env%lumo_evals)
762 NULLIFY (xas_tdp_env%ot_prec)
763 NULLIFY (xas_tdp_env%lumo_coeffs)
764 NULLIFY (xas_tdp_env%fock_matrix)
765
766! Putting the state types as char manually
767 xas_tdp_env%state_type_char(1) = "1s"
768 xas_tdp_env%state_type_char(2) = "2s"
769 xas_tdp_env%state_type_char(3) = "2p"
770
771 END SUBROUTINE xas_tdp_env_create
772
773! **************************************************************************************************
774!> \brief Releases the TDP XAS environment type
775!> \param xas_tdp_env the type to release
776! **************************************************************************************************
777 SUBROUTINE xas_tdp_env_release(xas_tdp_env)
778
779 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
780
781 INTEGER :: i, j
782
783 IF (ASSOCIATED(xas_tdp_env)) THEN
784 IF (ASSOCIATED(xas_tdp_env%ex_atom_indices)) THEN
785 DEALLOCATE (xas_tdp_env%ex_atom_indices)
786 END IF
787 IF (ASSOCIATED(xas_tdp_env%ex_kind_indices)) THEN
788 DEALLOCATE (xas_tdp_env%ex_kind_indices)
789 END IF
790
791 IF (ASSOCIATED(xas_tdp_env%state_types)) THEN
792 DEALLOCATE (xas_tdp_env%state_types)
793 END IF
794 IF (ASSOCIATED(xas_tdp_env%donor_states)) THEN
795 CALL deallocate_donor_state_set(xas_tdp_env%donor_states)
796 END IF
797 IF (ASSOCIATED(xas_tdp_env%qs_loc_env)) THEN
798 CALL qs_loc_env_release(xas_tdp_env%qs_loc_env)
799 DEALLOCATE (xas_tdp_env%qs_loc_env)
800 END IF
801 IF (ASSOCIATED(xas_tdp_env%mos_of_ex_atoms)) THEN
802 DEALLOCATE (xas_tdp_env%mos_of_ex_atoms)
803 END IF
804 IF (ASSOCIATED(xas_tdp_env%mo_coeff)) THEN
805 DO i = 1, SIZE(xas_tdp_env%mo_coeff)
806 CALL cp_fm_release(xas_tdp_env%mo_coeff(i))
807 END DO
808 DEALLOCATE (xas_tdp_env%mo_coeff)
809 END IF
810 IF (ASSOCIATED(xas_tdp_env%ri_inv_coul)) THEN
811 DEALLOCATE (xas_tdp_env%ri_inv_coul)
812 END IF
813 IF (ASSOCIATED(xas_tdp_env%ri_inv_ex)) THEN
814 DEALLOCATE (xas_tdp_env%ri_inv_ex)
815 END IF
816 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_coul)) THEN
817 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_coul)
818 END IF
819 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_ex)) THEN
820 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_ex)
821 END IF
822 IF (ASSOCIATED(xas_tdp_env%q_projector)) THEN
823 DO i = 1, SIZE(xas_tdp_env%q_projector)
824 CALL dbcsr_release_p(xas_tdp_env%q_projector(i)%matrix)
825 END DO
826 DEALLOCATE (xas_tdp_env%q_projector)
827 END IF
828 IF (ASSOCIATED(xas_tdp_env%dipmat)) THEN
829 DO i = 1, SIZE(xas_tdp_env%dipmat)
830 CALL dbcsr_release_p(xas_tdp_env%dipmat(i)%matrix)
831 END DO
832 DEALLOCATE (xas_tdp_env%dipmat)
833 END IF
834 IF (ASSOCIATED(xas_tdp_env%quadmat)) THEN
835 DO i = 1, SIZE(xas_tdp_env%quadmat)
836 CALL dbcsr_release_p(xas_tdp_env%quadmat(i)%matrix)
837 END DO
838 DEALLOCATE (xas_tdp_env%quadmat)
839 END IF
840 IF (ASSOCIATED(xas_tdp_env%ri_3c_coul)) THEN
841 CALL dbt_destroy(xas_tdp_env%ri_3c_coul)
842 DEALLOCATE (xas_tdp_env%ri_3c_coul)
843 END IF
844 IF (ASSOCIATED(xas_tdp_env%ri_3c_ex)) THEN
845 CALL dbt_destroy(xas_tdp_env%ri_3c_ex)
846 DEALLOCATE (xas_tdp_env%ri_3c_ex)
847 END IF
848 IF (ASSOCIATED(xas_tdp_env%ri_fxc)) THEN
849 DO i = 1, SIZE(xas_tdp_env%ri_fxc, 1)
850 DO j = 1, SIZE(xas_tdp_env%ri_fxc, 2)
851 IF (ASSOCIATED(xas_tdp_env%ri_fxc(i, j)%array)) THEN
852 DEALLOCATE (xas_tdp_env%ri_fxc(i, j)%array)
853 END IF
854 END DO
855 END DO
856 DEALLOCATE (xas_tdp_env%ri_fxc)
857 END IF
858 IF (ASSOCIATED(xas_tdp_env%orb_soc)) THEN
859 DO i = 1, SIZE(xas_tdp_env%orb_soc)
860 CALL dbcsr_release(xas_tdp_env%orb_soc(i)%matrix)
861 DEALLOCATE (xas_tdp_env%orb_soc(i)%matrix)
862 END DO
863 DEALLOCATE (xas_tdp_env%orb_soc)
864 END IF
865
866 CALL cp_fm_release(xas_tdp_env%lumo_evecs)
867
868 IF (ASSOCIATED(xas_tdp_env%lumo_evals)) THEN
869 DO i = 1, SIZE(xas_tdp_env%lumo_evals)
870 DEALLOCATE (xas_tdp_env%lumo_evals(i)%array)
871 END DO
872 DEALLOCATE (xas_tdp_env%lumo_evals)
873 END IF
874 IF (ASSOCIATED(xas_tdp_env%ot_prec)) THEN
875 DO i = 1, SIZE(xas_tdp_env%ot_prec)
876 CALL dbcsr_release(xas_tdp_env%ot_prec(i)%matrix)
877 DEALLOCATE (xas_tdp_env%ot_prec(i)%matrix)
878 END DO
879 DEALLOCATE (xas_tdp_env%ot_prec)
880 END IF
881 IF (ASSOCIATED(xas_tdp_env%matrix_shalf)) THEN
882 CALL cp_fm_release(xas_tdp_env%matrix_shalf)
883 DEALLOCATE (xas_tdp_env%matrix_shalf)
884 NULLIFY (xas_tdp_env%matrix_shalf)
885 END IF
886 IF (ASSOCIATED(xas_tdp_env%fock_matrix)) THEN
887 DO i = 1, SIZE(xas_tdp_env%fock_matrix)
888 CALL dbcsr_release(xas_tdp_env%fock_matrix(i)%matrix)
889 DEALLOCATE (xas_tdp_env%fock_matrix(i)%matrix)
890 END DO
891 DEALLOCATE (xas_tdp_env%fock_matrix)
892 END IF
893 IF (ASSOCIATED(xas_tdp_env%lumo_coeffs)) THEN
894 CALL cp_fm_release(xas_tdp_env%lumo_coeffs)
895 DEALLOCATE (xas_tdp_env%lumo_coeffs)
896 NULLIFY (xas_tdp_env%lumo_coeffs)
897 END IF
898 DEALLOCATE (xas_tdp_env)
899 END IF
900 END SUBROUTINE xas_tdp_env_release
901
902! **************************************************************************************************
903!> \brief Sets values of selected variables within the TDP XAS environment type
904!> \param xas_tdp_env ...
905!> \param nex_atoms ...
906!> \param nex_kinds ...
907! **************************************************************************************************
908 SUBROUTINE set_xas_tdp_env(xas_tdp_env, nex_atoms, nex_kinds)
909
910 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
911 INTEGER, INTENT(IN), OPTIONAL :: nex_atoms, nex_kinds
912
913 cpassert(ASSOCIATED(xas_tdp_env))
914
915 IF (PRESENT(nex_atoms)) xas_tdp_env%nex_atoms = nex_atoms
916 IF (PRESENT(nex_kinds)) xas_tdp_env%nex_kinds = nex_kinds
917
918 END SUBROUTINE set_xas_tdp_env
919
920! **************************************************************************************************
921!> \brief Creates a donor_state
922!> \param donor_state ...
923! **************************************************************************************************
924 SUBROUTINE donor_state_create(donor_state)
925
926 TYPE(donor_state_type), INTENT(INOUT) :: donor_state
927
928 NULLIFY (donor_state%energy_evals)
929 NULLIFY (donor_state%gw2x_evals)
930 NULLIFY (donor_state%mo_indices)
931 NULLIFY (donor_state%sc_coeffs)
932 NULLIFY (donor_state%sf_coeffs)
933 NULLIFY (donor_state%sg_coeffs)
934 NULLIFY (donor_state%tp_coeffs)
935 NULLIFY (donor_state%gs_coeffs)
936 NULLIFY (donor_state%contract_coeffs)
937 NULLIFY (donor_state%sc_evals)
938 NULLIFY (donor_state%sf_evals)
939 NULLIFY (donor_state%sg_evals)
940 NULLIFY (donor_state%tp_evals)
941 NULLIFY (donor_state%soc_evals)
942 NULLIFY (donor_state%soc_osc_str)
943 NULLIFY (donor_state%osc_str)
944 NULLIFY (donor_state%alpha_osc)
945 NULLIFY (donor_state%beta_osc)
946 NULLIFY (donor_state%soc_quad_osc_str)
947 NULLIFY (donor_state%quad_osc_str)
948 NULLIFY (donor_state%sc_matrix_tdp)
949 NULLIFY (donor_state%sf_matrix_tdp)
950 NULLIFY (donor_state%sg_matrix_tdp)
951 NULLIFY (donor_state%tp_matrix_tdp)
952 NULLIFY (donor_state%metric)
953 NULLIFY (donor_state%matrix_aux)
954 NULLIFY (donor_state%blk_size)
955 NULLIFY (donor_state%dbcsr_dist)
956
957 END SUBROUTINE donor_state_create
958
959! **************************************************************************************************
960!> \brief sets specified values of the donor state type
961!> \param donor_state the type which values should be set
962!> \param at_index ...
963!> \param at_symbol ...
964!> \param kind_index ...
965!> \param state_type ...
966! **************************************************************************************************
967 SUBROUTINE set_donor_state(donor_state, at_index, at_symbol, kind_index, state_type)
968
969 TYPE(donor_state_type), POINTER :: donor_state
970 INTEGER, INTENT(IN), OPTIONAL :: at_index
971 CHARACTER(LEN=default_string_length), OPTIONAL :: at_symbol
972 INTEGER, INTENT(IN), OPTIONAL :: kind_index, state_type
973
974 cpassert(ASSOCIATED(donor_state))
975
976 IF (PRESENT(at_index)) donor_state%at_index = at_index
977 IF (PRESENT(kind_index)) donor_state%kind_index = kind_index
978 IF (PRESENT(state_type)) donor_state%state_type = state_type
979 IF (PRESENT(at_symbol)) donor_state%at_symbol = at_symbol
980
981 END SUBROUTINE set_donor_state
982
983! **************************************************************************************************
984!> \brief Deallocate a set of donor states
985!> \param donor_state_set the set of donor states to deallocate
986! **************************************************************************************************
987 SUBROUTINE deallocate_donor_state_set(donor_state_set)
988 TYPE(donor_state_type), DIMENSION(:), POINTER :: donor_state_set
989
990 INTEGER :: i, j
991
992 IF (ASSOCIATED(donor_state_set)) THEN
993 DO i = 1, SIZE(donor_state_set)
994
995 IF (ASSOCIATED(donor_state_set(i)%sc_coeffs)) THEN
996 CALL cp_fm_release(donor_state_set(i)%sc_coeffs)
997 DEALLOCATE (donor_state_set(i)%sc_coeffs)
998 END IF
999
1000 IF (ASSOCIATED(donor_state_set(i)%sf_coeffs)) THEN
1001 CALL cp_fm_release(donor_state_set(i)%sf_coeffs)
1002 DEALLOCATE (donor_state_set(i)%sf_coeffs)
1003 END IF
1004
1005 IF (ASSOCIATED(donor_state_set(i)%sg_coeffs)) THEN
1006 CALL cp_fm_release(donor_state_set(i)%sg_coeffs)
1007 DEALLOCATE (donor_state_set(i)%sg_coeffs)
1008 END IF
1009
1010 IF (ASSOCIATED(donor_state_set(i)%tp_coeffs)) THEN
1011 CALL cp_fm_release(donor_state_set(i)%tp_coeffs)
1012 DEALLOCATE (donor_state_set(i)%tp_coeffs)
1013 END IF
1014
1015 IF (ASSOCIATED(donor_state_set(i)%gs_coeffs)) THEN
1016 CALL cp_fm_release(donor_state_set(i)%gs_coeffs)
1017 DEALLOCATE (donor_state_set(i)%gs_coeffs)
1018 END IF
1019
1020 IF (ASSOCIATED(donor_state_set(i)%contract_coeffs)) THEN
1021 DEALLOCATE (donor_state_set(i)%contract_coeffs)
1022 END IF
1023
1024 IF (ASSOCIATED(donor_state_set(i)%sc_evals)) THEN
1025 DEALLOCATE (donor_state_set(i)%sc_evals)
1026 END IF
1027
1028 IF (ASSOCIATED(donor_state_set(i)%sf_evals)) THEN
1029 DEALLOCATE (donor_state_set(i)%sf_evals)
1030 END IF
1031
1032 IF (ASSOCIATED(donor_state_set(i)%sg_evals)) THEN
1033 DEALLOCATE (donor_state_set(i)%sg_evals)
1034 END IF
1035
1036 IF (ASSOCIATED(donor_state_set(i)%tp_evals)) THEN
1037 DEALLOCATE (donor_state_set(i)%tp_evals)
1038 END IF
1039
1040 IF (ASSOCIATED(donor_state_set(i)%soc_evals)) THEN
1041 DEALLOCATE (donor_state_set(i)%soc_evals)
1042 END IF
1043
1044 IF (ASSOCIATED(donor_state_set(i)%alpha_osc)) THEN
1045 DEALLOCATE (donor_state_set(i)%alpha_osc)
1046 END IF
1047
1048 IF (ASSOCIATED(donor_state_set(i)%beta_osc)) THEN
1049 DEALLOCATE (donor_state_set(i)%beta_osc)
1050 END IF
1051
1052 IF (ASSOCIATED(donor_state_set(i)%osc_str)) THEN
1053 DEALLOCATE (donor_state_set(i)%osc_str)
1054 END IF
1055
1056 IF (ASSOCIATED(donor_state_set(i)%soc_osc_str)) THEN
1057 DEALLOCATE (donor_state_set(i)%soc_osc_str)
1058 END IF
1059
1060 IF (ASSOCIATED(donor_state_set(i)%quad_osc_str)) THEN
1061 DEALLOCATE (donor_state_set(i)%quad_osc_str)
1062 END IF
1063
1064 IF (ASSOCIATED(donor_state_set(i)%soc_quad_osc_str)) THEN
1065 DEALLOCATE (donor_state_set(i)%soc_quad_osc_str)
1066 END IF
1067
1068 IF (ASSOCIATED(donor_state_set(i)%energy_evals)) THEN
1069 DEALLOCATE (donor_state_set(i)%energy_evals)
1070 END IF
1071
1072 IF (ASSOCIATED(donor_state_set(i)%gw2x_evals)) THEN
1073 DEALLOCATE (donor_state_set(i)%gw2x_evals)
1074 END IF
1075
1076 IF (ASSOCIATED(donor_state_set(i)%mo_indices)) THEN
1077 DEALLOCATE (donor_state_set(i)%mo_indices)
1078 END IF
1079
1080 IF (ASSOCIATED(donor_state_set(i)%sc_matrix_tdp)) THEN
1081 CALL dbcsr_release(donor_state_set(i)%sc_matrix_tdp)
1082 DEALLOCATE (donor_state_set(i)%sc_matrix_tdp)
1083 END IF
1084
1085 IF (ASSOCIATED(donor_state_set(i)%sf_matrix_tdp)) THEN
1086 CALL dbcsr_release(donor_state_set(i)%sf_matrix_tdp)
1087 DEALLOCATE (donor_state_set(i)%sf_matrix_tdp)
1088 END IF
1089
1090 IF (ASSOCIATED(donor_state_set(i)%sg_matrix_tdp)) THEN
1091 CALL dbcsr_release(donor_state_set(i)%sg_matrix_tdp)
1092 DEALLOCATE (donor_state_set(i)%sg_matrix_tdp)
1093 END IF
1094
1095 IF (ASSOCIATED(donor_state_set(i)%tp_matrix_tdp)) THEN
1096 CALL dbcsr_release(donor_state_set(i)%tp_matrix_tdp)
1097 DEALLOCATE (donor_state_set(i)%tp_matrix_tdp)
1098 END IF
1099
1100 IF (ASSOCIATED(donor_state_set(i)%metric)) THEN
1101 DO j = 1, SIZE(donor_state_set(i)%metric)
1102 IF (ASSOCIATED(donor_state_set(i)%metric(j)%matrix)) THEN
1103 CALL dbcsr_release(donor_state_set(i)%metric(j)%matrix)
1104 DEALLOCATE (donor_state_set(i)%metric(j)%matrix)
1105 END IF
1106 END DO
1107 DEALLOCATE (donor_state_set(i)%metric)
1108 END IF
1109
1110 IF (ASSOCIATED(donor_state_set(i)%matrix_aux)) THEN
1111 CALL dbcsr_release(donor_state_set(i)%matrix_aux)
1112 DEALLOCATE (donor_state_set(i)%matrix_aux)
1113 END IF
1114
1115 IF (ASSOCIATED(donor_state_set(i)%blk_size)) THEN
1116 DEALLOCATE (donor_state_set(i)%blk_size)
1117 END IF
1118
1119 IF (ASSOCIATED(donor_state_set(i)%dbcsr_dist)) THEN
1120 CALL dbcsr_distribution_release(donor_state_set(i)%dbcsr_dist)
1121 DEALLOCATE (donor_state_set(i)%dbcsr_dist)
1122 END IF
1123 END DO
1124 DEALLOCATE (donor_state_set)
1125 END IF
1126
1127 END SUBROUTINE deallocate_donor_state_set
1128
1129! **************************************************************************************************
1130!> \brief Deallocate a donor_state's heavy attributes
1131!> \param donor_state ...
1132! **************************************************************************************************
1133 SUBROUTINE free_ds_memory(donor_state)
1134
1135 TYPE(donor_state_type), POINTER :: donor_state
1136
1137 INTEGER :: i
1138
1139 IF (ASSOCIATED(donor_state%sc_evals)) DEALLOCATE (donor_state%sc_evals)
1140 IF (ASSOCIATED(donor_state%contract_coeffs)) DEALLOCATE (donor_state%contract_coeffs)
1141 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals)
1142 IF (ASSOCIATED(donor_state%sg_evals)) DEALLOCATE (donor_state%sg_evals)
1143 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals)
1144 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals)
1145 IF (ASSOCIATED(donor_state%osc_str)) DEALLOCATE (donor_state%osc_str)
1146 IF (ASSOCIATED(donor_state%alpha_osc)) DEALLOCATE (donor_state%alpha_osc)
1147 IF (ASSOCIATED(donor_state%beta_osc)) DEALLOCATE (donor_state%beta_osc)
1148 IF (ASSOCIATED(donor_state%soc_osc_str)) DEALLOCATE (donor_state%soc_osc_str)
1149 IF (ASSOCIATED(donor_state%quad_osc_str)) DEALLOCATE (donor_state%quad_osc_str)
1150 IF (ASSOCIATED(donor_state%soc_quad_osc_str)) DEALLOCATE (donor_state%soc_quad_osc_str)
1151 IF (ASSOCIATED(donor_state%gs_coeffs)) THEN
1152 CALL cp_fm_release(donor_state%gs_coeffs)
1153 DEALLOCATE (donor_state%gs_coeffs)
1154 NULLIFY (donor_state%gs_coeffs)
1155 END IF
1156 IF (ASSOCIATED(donor_state%blk_size)) DEALLOCATE (donor_state%blk_size)
1157
1158 IF (ASSOCIATED(donor_state%sc_coeffs)) THEN
1159 CALL cp_fm_release(donor_state%sc_coeffs)
1160 DEALLOCATE (donor_state%sc_coeffs)
1161 NULLIFY (donor_state%sc_coeffs)
1162 END IF
1163
1164 IF (ASSOCIATED(donor_state%sf_coeffs)) THEN
1165 CALL cp_fm_release(donor_state%sf_coeffs)
1166 DEALLOCATE (donor_state%sf_coeffs)
1167 NULLIFY (donor_state%sf_coeffs)
1168 END IF
1169
1170 IF (ASSOCIATED(donor_state%sg_coeffs)) THEN
1171 CALL cp_fm_release(donor_state%sg_coeffs)
1172 DEALLOCATE (donor_state%sg_coeffs)
1173 NULLIFY (donor_state%sg_coeffs)
1174 END IF
1175
1176 IF (ASSOCIATED(donor_state%tp_coeffs)) THEN
1177 CALL cp_fm_release(donor_state%tp_coeffs)
1178 DEALLOCATE (donor_state%tp_coeffs)
1179 NULLIFY (donor_state%tp_coeffs)
1180 END IF
1181
1182 IF (ASSOCIATED(donor_state%sc_matrix_tdp)) THEN
1183 CALL dbcsr_release(donor_state%sc_matrix_tdp)
1184 DEALLOCATE (donor_state%sc_matrix_tdp)
1185 END IF
1186
1187 IF (ASSOCIATED(donor_state%sf_matrix_tdp)) THEN
1188 CALL dbcsr_release(donor_state%sf_matrix_tdp)
1189 DEALLOCATE (donor_state%sf_matrix_tdp)
1190 END IF
1191
1192 IF (ASSOCIATED(donor_state%sg_matrix_tdp)) THEN
1193 CALL dbcsr_release(donor_state%sg_matrix_tdp)
1194 DEALLOCATE (donor_state%sg_matrix_tdp)
1195 END IF
1196
1197 IF (ASSOCIATED(donor_state%tp_matrix_tdp)) THEN
1198 CALL dbcsr_release(donor_state%tp_matrix_tdp)
1199 DEALLOCATE (donor_state%tp_matrix_tdp)
1200 END IF
1201
1202 IF (ASSOCIATED(donor_state%metric)) THEN
1203 DO i = 1, SIZE(donor_state%metric)
1204 IF (ASSOCIATED(donor_state%metric(i)%matrix)) THEN
1205 CALL dbcsr_release(donor_state%metric(i)%matrix)
1206 DEALLOCATE (donor_state%metric(i)%matrix)
1207 END IF
1208 END DO
1209 DEALLOCATE (donor_state%metric)
1210 END IF
1211
1212 IF (ASSOCIATED(donor_state%matrix_aux)) THEN
1213 CALL dbcsr_release(donor_state%matrix_aux)
1214 DEALLOCATE (donor_state%matrix_aux)
1215 END IF
1216
1217 IF (ASSOCIATED(donor_state%dbcsr_dist)) THEN
1218 CALL dbcsr_distribution_release(donor_state%dbcsr_dist)
1219 DEALLOCATE (donor_state%dbcsr_dist)
1220 END IF
1221
1222 END SUBROUTINE free_ds_memory
1223
1224! **************************************************************************************************
1225!> \brief Creates a xas_atom_env type
1226!> \param xas_atom_env ...
1227! **************************************************************************************************
1228 SUBROUTINE xas_atom_env_create(xas_atom_env)
1229
1230 TYPE(xas_atom_env_type), POINTER :: xas_atom_env
1231
1232 ALLOCATE (xas_atom_env)
1233
1234 xas_atom_env%nspins = 1
1235 xas_atom_env%ri_radius = 0.0_dp
1236 NULLIFY (xas_atom_env%excited_atoms)
1237 NULLIFY (xas_atom_env%excited_kinds)
1238 NULLIFY (xas_atom_env%grid_atom_set)
1239 NULLIFY (xas_atom_env%harmonics_atom_set)
1240 NULLIFY (xas_atom_env%ri_dcoeff)
1241 NULLIFY (xas_atom_env%ri_sphi_so)
1242 NULLIFY (xas_atom_env%orb_sphi_so)
1243 NULLIFY (xas_atom_env%exat_neighbors)
1244 NULLIFY (xas_atom_env%gr)
1245 NULLIFY (xas_atom_env%ga)
1246 NULLIFY (xas_atom_env%dgr1)
1247 NULLIFY (xas_atom_env%dgr2)
1248 NULLIFY (xas_atom_env%dga1)
1249 NULLIFY (xas_atom_env%dga2)
1250
1251 END SUBROUTINE xas_atom_env_create
1252
1253! **************************************************************************************************
1254!> \brief Releases the xas_atom_env type
1255!> \param xas_atom_env the type to release
1256! **************************************************************************************************
1257 SUBROUTINE xas_atom_env_release(xas_atom_env)
1258
1259 TYPE(xas_atom_env_type), POINTER :: xas_atom_env
1260
1261 INTEGER :: i, j, k
1262
1263 IF (ASSOCIATED(xas_atom_env%grid_atom_set)) THEN
1264 DO i = 1, SIZE(xas_atom_env%grid_atom_set)
1265 IF (ASSOCIATED(xas_atom_env%grid_atom_set(i)%grid_atom)) THEN
1266 CALL deallocate_grid_atom(xas_atom_env%grid_atom_set(i)%grid_atom)
1267 END IF
1268 END DO
1269 DEALLOCATE (xas_atom_env%grid_atom_set)
1270 END IF
1271
1272 IF (ASSOCIATED(xas_atom_env%harmonics_atom_set)) THEN
1273 DO i = 1, SIZE(xas_atom_env%harmonics_atom_set)
1274 IF (ASSOCIATED(xas_atom_env%harmonics_atom_set(i)%harmonics_atom)) THEN
1275 CALL deallocate_harmonics_atom(xas_atom_env%harmonics_atom_set(i)%harmonics_atom)
1276 END IF
1277 END DO
1278 DEALLOCATE (xas_atom_env%harmonics_atom_set)
1279 END IF
1280
1281 ! Note that excited_atoms and excited_kinds are not deallocated because they point to other
1282 ! ressources, namely xas_tdp_env.
1283
1284 IF (ASSOCIATED(xas_atom_env%ri_dcoeff)) THEN
1285 DO i = 1, SIZE(xas_atom_env%ri_dcoeff, 1)
1286 DO j = 1, SIZE(xas_atom_env%ri_dcoeff, 2)
1287 DO k = 1, SIZE(xas_atom_env%ri_dcoeff, 3)
1288 IF (ASSOCIATED(xas_atom_env%ri_dcoeff(i, j, k)%array)) THEN
1289 DEALLOCATE (xas_atom_env%ri_dcoeff(i, j, k)%array)
1290 END IF
1291 END DO
1292 END DO
1293 END DO
1294 DEALLOCATE (xas_atom_env%ri_dcoeff)
1295 END IF
1296
1297 IF (ASSOCIATED(xas_atom_env%ri_sphi_so)) THEN
1298 DO i = 1, SIZE(xas_atom_env%ri_sphi_so)
1299 IF (ASSOCIATED(xas_atom_env%ri_sphi_so(i)%array)) THEN
1300 DEALLOCATE (xas_atom_env%ri_sphi_so(i)%array)
1301 END IF
1302 END DO
1303 DEALLOCATE (xas_atom_env%ri_sphi_so)
1304 END IF
1305
1306 IF (ASSOCIATED(xas_atom_env%exat_neighbors)) THEN
1307 DO i = 1, SIZE(xas_atom_env%exat_neighbors)
1308 IF (ASSOCIATED(xas_atom_env%exat_neighbors(i)%array)) THEN
1309 DEALLOCATE (xas_atom_env%exat_neighbors(i)%array)
1310 END IF
1311 END DO
1312 DEALLOCATE (xas_atom_env%exat_neighbors)
1313 END IF
1314
1315 IF (ASSOCIATED(xas_atom_env%gr)) THEN
1316 DO i = 1, SIZE(xas_atom_env%gr)
1317 IF (ASSOCIATED(xas_atom_env%gr(i)%array)) THEN
1318 DEALLOCATE (xas_atom_env%gr(i)%array)
1319 END IF
1320 END DO
1321 DEALLOCATE (xas_atom_env%gr)
1322 END IF
1323
1324 IF (ASSOCIATED(xas_atom_env%ga)) THEN
1325 DO i = 1, SIZE(xas_atom_env%ga)
1326 IF (ASSOCIATED(xas_atom_env%ga(i)%array)) THEN
1327 DEALLOCATE (xas_atom_env%ga(i)%array)
1328 END IF
1329 END DO
1330 DEALLOCATE (xas_atom_env%ga)
1331 END IF
1332
1333 IF (ASSOCIATED(xas_atom_env%dgr1)) THEN
1334 DO i = 1, SIZE(xas_atom_env%dgr1)
1335 IF (ASSOCIATED(xas_atom_env%dgr1(i)%array)) THEN
1336 DEALLOCATE (xas_atom_env%dgr1(i)%array)
1337 END IF
1338 END DO
1339 DEALLOCATE (xas_atom_env%dgr1)
1340 END IF
1341
1342 IF (ASSOCIATED(xas_atom_env%dgr2)) THEN
1343 DO i = 1, SIZE(xas_atom_env%dgr2)
1344 IF (ASSOCIATED(xas_atom_env%dgr2(i)%array)) THEN
1345 DEALLOCATE (xas_atom_env%dgr2(i)%array)
1346 END IF
1347 END DO
1348 DEALLOCATE (xas_atom_env%dgr2)
1349 END IF
1350
1351 IF (ASSOCIATED(xas_atom_env%dga1)) THEN
1352 DO i = 1, SIZE(xas_atom_env%dga1)
1353 IF (ASSOCIATED(xas_atom_env%dga1(i)%array)) THEN
1354 DEALLOCATE (xas_atom_env%dga1(i)%array)
1355 END IF
1356 END DO
1357 DEALLOCATE (xas_atom_env%dga1)
1358 END IF
1359
1360 IF (ASSOCIATED(xas_atom_env%dga2)) THEN
1361 DO i = 1, SIZE(xas_atom_env%dga2)
1362 IF (ASSOCIATED(xas_atom_env%dga2(i)%array)) THEN
1363 DEALLOCATE (xas_atom_env%dga2(i)%array)
1364 END IF
1365 END DO
1366 DEALLOCATE (xas_atom_env%dga2)
1367 END IF
1368
1369 IF (ASSOCIATED(xas_atom_env%orb_sphi_so)) THEN
1370 DO i = 1, SIZE(xas_atom_env%orb_sphi_so)
1371 IF (ASSOCIATED(xas_atom_env%orb_sphi_so(i)%array)) THEN
1372 DEALLOCATE (xas_atom_env%orb_sphi_so(i)%array)
1373 END IF
1374 END DO
1375 DEALLOCATE (xas_atom_env%orb_sphi_so)
1376 END IF
1377
1378 !Clean-up libint
1379 CALL cp_libint_static_cleanup()
1380
1381 DEALLOCATE (xas_atom_env)
1382
1383 END SUBROUTINE xas_atom_env_release
1384
1385! **************************************************************************************************
1386!> \brief Releases the memory heavy attribute of xas_tdp_env that are specific to the current
1387!> excited atom
1388!> \param xas_tdp_env ...
1389!> \param atom the index of the current excited atom
1390!> \param end_of_batch whether batch specific quantities should be freed
1391! **************************************************************************************************
1392 SUBROUTINE free_exat_memory(xas_tdp_env, atom, end_of_batch)
1393
1394 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1395 INTEGER, INTENT(IN) :: atom
1396 LOGICAL :: end_of_batch
1397
1398 INTEGER :: i
1399
1400 IF (ASSOCIATED(xas_tdp_env%ri_fxc)) THEN
1401 DO i = 1, SIZE(xas_tdp_env%ri_fxc, 2)
1402 IF (ASSOCIATED(xas_tdp_env%ri_fxc(atom, i)%array)) THEN
1403 DEALLOCATE (xas_tdp_env%ri_fxc(atom, i)%array)
1404 END IF
1405 END DO
1406 END IF
1407
1408 IF (end_of_batch) THEN
1409 IF (ASSOCIATED(xas_tdp_env%opt_dist2d_ex)) THEN
1410 CALL distribution_2d_release(xas_tdp_env%opt_dist2d_ex)
1411 END IF
1412
1413 IF (ASSOCIATED(xas_tdp_env%ri_3c_ex)) THEN
1414 CALL dbt_destroy(xas_tdp_env%ri_3c_ex)
1415 DEALLOCATE (xas_tdp_env%ri_3c_ex)
1416 END IF
1417 END IF
1418
1419 xas_tdp_env%fxc_avail = .false.
1420
1421 END SUBROUTINE free_exat_memory
1422
1423! **************************************************************************************************
1424!> \brief Releases a batch_info type
1425!> \param batch_info ...
1426! **************************************************************************************************
1427 SUBROUTINE release_batch_info(batch_info)
1428
1429 TYPE(batch_info_type) :: batch_info
1430
1431 INTEGER :: i
1432
1433 CALL batch_info%para_env%free()
1434
1435 IF (ASSOCIATED(batch_info%so_proc_info)) THEN
1436 DO i = 1, SIZE(batch_info%so_proc_info)
1437 IF (ASSOCIATED(batch_info%so_proc_info(i)%array)) THEN
1438 DEALLOCATE (batch_info%so_proc_info(i)%array)
1439 END IF
1440 END DO
1441 DEALLOCATE (batch_info%so_proc_info)
1442 END IF
1443
1444 END SUBROUTINE release_batch_info
1445
1446! **************************************************************************************************
1447!> \brief Uses heuristics to determine a good batching of the processros for fxc integration
1448!> \param batch_size ...
1449!> \param nbatch ...
1450!> \param nex_atom ...
1451!> \param nprocs ...
1452!> \note It is here and not in xas_tdp_atom because of circular dependencies issues
1453! **************************************************************************************************
1454 SUBROUTINE get_proc_batch_sizes(batch_size, nbatch, nex_atom, nprocs)
1455
1456 INTEGER, INTENT(OUT) :: batch_size, nbatch
1457 INTEGER, INTENT(IN) :: nex_atom, nprocs
1458
1459 INTEGER :: rest, test_size
1460
1461 !We have essentially 2 cases nex_atom >= nprocs or nex_atom < nprocs
1462
1463 IF (nex_atom >= nprocs) THEN
1464
1465 !If nex_atom >= nprocs, we look from batch size (starting from 1, ending with 4) that yields
1466 !the best indicative load balance, i.e. the best spread of excited atom per batch
1467 rest = 100000
1468 DO test_size = 1, min(nprocs, 4)
1469 nbatch = nprocs/test_size
1470 IF (modulo(nex_atom, nbatch) < rest) THEN
1471 rest = modulo(nex_atom, nbatch)
1472 batch_size = test_size
1473 END IF
1474 END DO
1475 nbatch = nprocs/batch_size
1476
1477 ELSE
1478
1479 !If nex_atom < nprocs, simply devide processors in nex_atom batches
1480 !At most 128 ranks per atom, experiments have shown that if nprocs >>> nex_atom, crahes occur.
1481 !The 128 upper limit is based on trial and error
1482 nbatch = nex_atom
1483 batch_size = min(nprocs/nbatch, 128)
1484
1485 END IF
1486
1487 !Note: because of possible odd numbers of MPI ranks / excited atoms, a couple of procs can
1488 ! be excluded from the batching (max 4)
1489
1490 END SUBROUTINE get_proc_batch_sizes
1491
1492END 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:643
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:1133
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:577
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:689
input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition input_constants.F:577
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:577
input_constants::xas_tdp_by_kind
integer, parameter, public xas_tdp_by_kind
Definition input_constants.F:695
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:808
input_constants::xas_tdp_by_index
integer, parameter, public xas_tdp_by_index
Definition input_constants.F:695
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:808
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:808
input_constants::tddfpt_spin_cons
integer, parameter, public tddfpt_spin_cons
Definition input_constants.F:577
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:553
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:217
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:732
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:778
xas_tdp_types::donor_state_create
subroutine, public donor_state_create(donor_state)
Creates a donor_state.
Definition xas_tdp_types.F:925
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:1455
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:452
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:1229
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:909
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:1134
xas_tdp_types::release_batch_info
subroutine, public release_batch_info(batch_info)
Releases a batch_info type.
Definition xas_tdp_types.F:1428
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:968
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:386
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:1393
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:1258
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:486
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:67
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:320
xas_tdp_types::donor_state_type
Type containing informations about a single donor state.
Definition xas_tdp_types.F:273
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:349
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:195