Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief define create destroy get and put information
10 : !> in xas_env to calculate the x-ray absorption spectra
11 : !> \par History
12 : !> created 05.2005
13 : !> \author MI (05.2005)
14 : ! **************************************************************************************************
15 : MODULE xas_env_types
16 :
17 : USE basis_set_types, ONLY: deallocate_gto_basis_set,&
18 : gto_basis_set_p_type
19 : USE cp_array_utils, ONLY: cp_2d_r_p_type
20 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
21 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
22 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
23 : fm_pools_give_back_fm_vect
24 : USE cp_fm_types, ONLY: cp_fm_release,&
25 : cp_fm_type
26 : USE kinds, ONLY: dp
27 : USE qs_loc_types, ONLY: qs_loc_env_release,&
28 : qs_loc_env_type
29 : USE qs_scf_types, ONLY: qs_scf_env_type,&
30 : scf_env_release
31 : USE scf_control_types, ONLY: scf_c_release,&
32 : scf_control_type
33 : #include "./base/base_uses.f90"
34 :
35 : IMPLICIT NONE
36 : PRIVATE
37 :
38 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xas_env_types'
39 :
40 : ! *** Public data types ***
41 :
42 : PUBLIC :: xas_environment_type
43 :
44 : ! *** Public subroutines ***
45 :
46 : PUBLIC :: get_xas_env, set_xas_env, xas_env_create, xas_env_release
47 :
48 : ! **************************************************************************************************
49 : !> \param nao number of atomic orbitals in the basis
50 : !> \param exc_state state that is now excited (this change atom by atom)
51 : !> \param nvirtual number of empy states to take into account for the spectrum
52 : !> \param state_of_atom for each atom the states that have to be excited (global index)
53 : !> dimension is the number of atoms to be excited by the largest number of included states
54 : !> \param atom_of_state atom to which each state is assigned,
55 : !> dimension is the number of states occupied that might be excited
56 : !> \param nexc_states number of states to be excited per atom
57 : !> dimension is the number of atoms to be excited
58 : !> \param type_of_state character of the state (1s,2s,2p...)
59 : !> \param spectrum for each excitation the energy and the oscillator strength
60 : !> \param centers_wfn for each wfn the center of charge (optimized by localization)
61 : !> \param groundstate_coeff temporary storage for the original mos coefficients
62 : !> \param ostrength_sm sin and cos integrals computed for the contracted GTO functions
63 : !> \param dip_fm_set fm for the sin and cos integrals to define the pos operator
64 : !> \param qs_loc_env environment for the localization procedure
65 : !> \par History
66 : !> created 05-2005
67 : !> \author MI
68 : ! **************************************************************************************************
69 : TYPE xas_environment_type
70 : INTEGER :: nao = 0, exc_state = 0, xas_estate = 0
71 : INTEGER :: nexc_search = 0, nexc_atoms = 0
72 : INTEGER :: spin_channel = 0
73 : INTEGER :: nvirtual = 0, nvirtual2 = 0
74 : INTEGER :: unoccupied_max_iter = 0
75 :
76 : INTEGER, DIMENSION(:), POINTER :: atom_of_state => NULL()
77 : INTEGER, DIMENSION(:), POINTER :: type_of_state => NULL()
78 : INTEGER, DIMENSION(:), POINTER :: mykind_of_atom => NULL()
79 : INTEGER, DIMENSION(:), POINTER :: mykind_of_kind => NULL()
80 : INTEGER, DIMENSION(:), POINTER :: exc_atoms => NULL()
81 : INTEGER, DIMENSION(:), POINTER :: nexc_states => NULL()
82 : INTEGER, DIMENSION(:, :), POINTER :: state_of_atom => NULL()
83 :
84 : REAL(dp) :: ip_energy = 0.0_dp, occ_estate = 0.0_dp, unoccupied_eps = 0.0_dp, xas_nelectron = 0.0_dp, homo_occ = 0.0_dp
85 : REAL(dp), DIMENSION(:), POINTER :: all_evals => NULL()
86 : REAL(dp), DIMENSION(:), POINTER :: unoccupied_evals => NULL()
87 : REAL(dp), DIMENSION(:, :), POINTER :: spectrum => NULL()
88 : REAL(dp), DIMENSION(:, :), POINTER :: centers_wfn => NULL()
89 : TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: stogto_overlap => NULL()
90 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: my_gto_basis => NULL()
91 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: groundstate_coeff => NULL()
92 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dip_fm_set => NULL()
93 : TYPE(cp_fm_pool_p_type), DIMENSION(:), &
94 : POINTER :: ao_mo_fm_pools => NULL()
95 : TYPE(cp_fm_type), POINTER :: excvec_coeff => NULL()
96 : TYPE(cp_fm_type), POINTER :: excvec_overlap => NULL()
97 : TYPE(cp_fm_type), POINTER :: unoccupied_orbs => NULL()
98 : TYPE(cp_fm_type), POINTER :: all_vectors => NULL()
99 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ostrength_sm => NULL()
100 : TYPE(qs_loc_env_type), POINTER :: qs_loc_env => NULL()
101 : TYPE(qs_scf_env_type), POINTER :: scf_env => NULL()
102 : TYPE(scf_control_type), POINTER :: scf_control => NULL()
103 :
104 : END TYPE xas_environment_type
105 :
106 : CONTAINS
107 : ! **************************************************************************************************
108 : !> \brief ...
109 : !> \param xas_env ...
110 : !> \param exc_state ...
111 : !> \param nao ...
112 : !> \param nvirtual ...
113 : !> \param nvirtual2 ...
114 : !> \param centers_wfn ...
115 : !> \param atom_of_state ...
116 : !> \param exc_atoms ...
117 : !> \param nexc_states ...
118 : !> \param type_of_state ...
119 : !> \param mykind_of_atom ...
120 : !> \param mykind_of_kind ...
121 : !> \param state_of_atom ...
122 : !> \param spectrum ...
123 : !> \param groundstate_coeff ...
124 : !> \param ostrength_sm ...
125 : !> \param dip_fm_set ...
126 : !> \param excvec_coeff ...
127 : !> \param excvec_overlap ...
128 : !> \param unoccupied_orbs ...
129 : !> \param unoccupied_evals ...
130 : !> \param unoccupied_max_iter ...
131 : !> \param unoccupied_eps ...
132 : !> \param all_vectors ...
133 : !> \param all_evals ...
134 : !> \param my_gto_basis ...
135 : !> \param qs_loc_env ...
136 : !> \param stogto_overlap ...
137 : !> \param occ_estate ...
138 : !> \param xas_nelectron ...
139 : !> \param xas_estate ...
140 : !> \param nexc_atoms ...
141 : !> \param nexc_search ...
142 : !> \param spin_channel ...
143 : !> \param scf_env ...
144 : !> \param scf_control ...
145 : ! **************************************************************************************************
146 3008 : SUBROUTINE get_xas_env(xas_env, exc_state, nao, nvirtual, nvirtual2, &
147 : centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, &
148 : mykind_of_kind, state_of_atom, spectrum, groundstate_coeff, ostrength_sm, &
149 : dip_fm_set, excvec_coeff, excvec_overlap, &
150 : unoccupied_orbs, unoccupied_evals, unoccupied_max_iter, unoccupied_eps, &
151 : all_vectors, all_evals, my_gto_basis, qs_loc_env, &
152 : stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, &
153 : scf_env, scf_control)
154 :
155 : TYPE(xas_environment_type), INTENT(IN) :: xas_env
156 : INTEGER, INTENT(OUT), OPTIONAL :: exc_state, nao, nvirtual, nvirtual2
157 : REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: centers_wfn
158 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: atom_of_state, exc_atoms, nexc_states, &
159 : type_of_state, mykind_of_atom, &
160 : mykind_of_kind
161 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: state_of_atom
162 : REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: spectrum
163 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: groundstate_coeff
164 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
165 : POINTER :: ostrength_sm
166 : TYPE(cp_fm_type), DIMENSION(:, :), OPTIONAL, &
167 : POINTER :: dip_fm_set
168 : TYPE(cp_fm_type), OPTIONAL, POINTER :: excvec_coeff, excvec_overlap, &
169 : unoccupied_orbs
170 : REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: unoccupied_evals
171 : INTEGER, INTENT(OUT), OPTIONAL :: unoccupied_max_iter
172 : REAL(dp), OPTIONAL :: unoccupied_eps
173 : TYPE(cp_fm_type), OPTIONAL, POINTER :: all_vectors
174 : REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: all_evals
175 : TYPE(gto_basis_set_p_type), DIMENSION(:), &
176 : OPTIONAL, POINTER :: my_gto_basis
177 : TYPE(qs_loc_env_type), OPTIONAL, POINTER :: qs_loc_env
178 : TYPE(cp_2d_r_p_type), DIMENSION(:), OPTIONAL, &
179 : POINTER :: stogto_overlap
180 : REAL(dp), INTENT(OUT), OPTIONAL :: occ_estate, xas_nelectron
181 : INTEGER, INTENT(OUT), OPTIONAL :: xas_estate, nexc_atoms, nexc_search, &
182 : spin_channel
183 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
184 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
185 :
186 3008 : IF (PRESENT(exc_state)) exc_state = xas_env%exc_state
187 3008 : IF (PRESENT(nao)) nao = xas_env%nao
188 3008 : IF (PRESENT(nvirtual)) nvirtual = xas_env%nvirtual
189 3008 : IF (PRESENT(nvirtual2)) nvirtual2 = xas_env%nvirtual2
190 3008 : IF (PRESENT(xas_nelectron)) xas_nelectron = xas_env%xas_nelectron
191 3008 : IF (PRESENT(occ_estate)) occ_estate = xas_env%occ_estate
192 3008 : IF (PRESENT(xas_estate)) xas_estate = xas_env%xas_estate
193 3008 : IF (PRESENT(nexc_search)) nexc_search = xas_env%nexc_search
194 3008 : IF (PRESENT(nexc_states)) nexc_states => xas_env%nexc_states
195 3008 : IF (PRESENT(spin_channel)) spin_channel = xas_env%spin_channel
196 3008 : IF (PRESENT(nexc_atoms)) nexc_atoms = xas_env%nexc_atoms
197 3008 : IF (PRESENT(unoccupied_eps)) unoccupied_eps = xas_env%unoccupied_eps
198 3008 : IF (PRESENT(unoccupied_max_iter)) unoccupied_max_iter = xas_env%unoccupied_max_iter
199 3008 : IF (PRESENT(centers_wfn)) centers_wfn => xas_env%centers_wfn
200 3008 : IF (PRESENT(atom_of_state)) atom_of_state => xas_env%atom_of_state
201 3008 : IF (PRESENT(exc_atoms)) exc_atoms => xas_env%exc_atoms
202 3008 : IF (PRESENT(type_of_state)) type_of_state => xas_env%type_of_state
203 3008 : IF (PRESENT(state_of_atom)) state_of_atom => xas_env%state_of_atom
204 3008 : IF (PRESENT(mykind_of_atom)) mykind_of_atom => xas_env%mykind_of_atom
205 3008 : IF (PRESENT(mykind_of_kind)) mykind_of_kind => xas_env%mykind_of_kind
206 3008 : IF (PRESENT(unoccupied_evals)) unoccupied_evals => xas_env%unoccupied_evals
207 3008 : IF (PRESENT(all_evals)) all_evals => xas_env%all_evals
208 3008 : IF (PRESENT(spectrum)) spectrum => xas_env%spectrum
209 3008 : IF (PRESENT(groundstate_coeff)) groundstate_coeff => xas_env%groundstate_coeff
210 3008 : IF (PRESENT(ostrength_sm)) ostrength_sm => xas_env%ostrength_sm
211 3008 : IF (PRESENT(excvec_overlap)) excvec_overlap => xas_env%excvec_overlap
212 3008 : IF (PRESENT(unoccupied_orbs)) unoccupied_orbs => xas_env%unoccupied_orbs
213 3008 : IF (PRESENT(all_vectors)) all_vectors => xas_env%all_vectors
214 3008 : IF (PRESENT(dip_fm_set)) dip_fm_set => xas_env%dip_fm_set
215 3008 : IF (PRESENT(qs_loc_env)) qs_loc_env => xas_env%qs_loc_env
216 3008 : IF (PRESENT(excvec_coeff)) excvec_coeff => xas_env%excvec_coeff
217 3008 : IF (PRESENT(my_gto_basis)) my_gto_basis => xas_env%my_gto_basis
218 3008 : IF (PRESENT(stogto_overlap)) stogto_overlap => xas_env%stogto_overlap
219 3008 : IF (PRESENT(scf_env)) scf_env => xas_env%scf_env
220 3008 : IF (PRESENT(scf_control)) scf_control => xas_env%scf_control
221 3008 : END SUBROUTINE get_xas_env
222 :
223 : ! **************************************************************************************************
224 : !> \brief ...
225 : !> \param xas_env ...
226 : !> \param nexc_search ...
227 : !> \param spin_channel ...
228 : !> \param nexc_atoms ...
229 : !> \param nvirtual ...
230 : !> \param nvirtual2 ...
231 : !> \param ip_energy ...
232 : !> \param occ_estate ...
233 : !> \param qs_loc_env ...
234 : !> \param xas_estate ...
235 : !> \param xas_nelectron ...
236 : !> \param homo_occ ...
237 : !> \param scf_env ...
238 : !> \param scf_control ...
239 : ! **************************************************************************************************
240 1068 : SUBROUTINE set_xas_env(xas_env, nexc_search, spin_channel, nexc_atoms, &
241 : nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, &
242 : xas_estate, xas_nelectron, homo_occ, scf_env, scf_control)
243 :
244 : TYPE(xas_environment_type), INTENT(INOUT) :: xas_env
245 : INTEGER, INTENT(IN), OPTIONAL :: nexc_search, spin_channel, nexc_atoms, &
246 : nvirtual, nvirtual2
247 : REAL(dp), INTENT(IN), OPTIONAL :: ip_energy, occ_estate
248 : TYPE(qs_loc_env_type), OPTIONAL, POINTER :: qs_loc_env
249 : INTEGER, INTENT(IN), OPTIONAL :: xas_estate
250 : REAL(dp), INTENT(IN), OPTIONAL :: xas_nelectron, homo_occ
251 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
252 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
253 :
254 1068 : IF (PRESENT(nexc_search)) xas_env%nexc_search = nexc_search
255 1068 : IF (PRESENT(spin_channel)) xas_env%spin_channel = spin_channel
256 1068 : IF (PRESENT(nexc_atoms)) xas_env%nexc_atoms = nexc_atoms
257 1068 : IF (PRESENT(nvirtual)) xas_env%nvirtual = nvirtual
258 1068 : IF (PRESENT(nvirtual2)) xas_env%nvirtual2 = nvirtual2
259 1068 : IF (PRESENT(occ_estate)) xas_env%occ_estate = occ_estate
260 1068 : IF (PRESENT(xas_nelectron)) xas_env%xas_nelectron = xas_nelectron
261 1068 : IF (PRESENT(homo_occ)) xas_env%homo_occ = homo_occ
262 1068 : IF (PRESENT(xas_estate)) xas_env%xas_estate = xas_estate
263 1068 : IF (PRESENT(ip_energy)) xas_env%ip_energy = ip_energy
264 1068 : IF (PRESENT(qs_loc_env)) THEN
265 42 : IF (ASSOCIATED(xas_env%qs_loc_env)) THEN
266 0 : IF (.NOT. ASSOCIATED(xas_env%qs_loc_env, qs_loc_env)) THEN
267 0 : CALL qs_loc_env_release(xas_env%qs_loc_env)
268 0 : DEALLOCATE (xas_env%qs_loc_env)
269 : END IF
270 : END IF
271 42 : xas_env%qs_loc_env => qs_loc_env
272 : END IF
273 1068 : IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
274 46 : IF (ASSOCIATED(xas_env%scf_env)) THEN
275 0 : IF (ASSOCIATED(xas_env%scf_env, scf_env)) THEN
276 0 : CALL scf_env_release(xas_env%scf_env)
277 0 : DEALLOCATE (xas_env%scf_env)
278 : END IF
279 : END IF
280 46 : xas_env%scf_env => scf_env
281 : END IF
282 1068 : IF (PRESENT(scf_control)) THEN ! accept also null pointers?
283 42 : IF (ASSOCIATED(xas_env%scf_control)) THEN
284 0 : IF (.NOT. ASSOCIATED(xas_env%scf_control, scf_control)) THEN
285 0 : CALL scf_c_release(xas_env%scf_control)
286 0 : DEALLOCATE (xas_env%scf_control)
287 : END IF
288 : END IF
289 42 : xas_env%scf_control => scf_control
290 : END IF
291 :
292 1068 : END SUBROUTINE set_xas_env
293 :
294 : ! **************************************************************************************************
295 : !> \brief ...
296 : !> \param xas_env ...
297 : ! **************************************************************************************************
298 42 : SUBROUTINE xas_env_create(xas_env)
299 :
300 : TYPE(xas_environment_type), INTENT(OUT) :: xas_env
301 :
302 : xas_env%nvirtual = 0
303 : xas_env%nvirtual2 = 0
304 :
305 : NULLIFY (xas_env%ao_mo_fm_pools)
306 : NULLIFY (xas_env%my_gto_basis)
307 : NULLIFY (xas_env%atom_of_state)
308 : NULLIFY (xas_env%nexc_states)
309 : NULLIFY (xas_env%state_of_atom)
310 : NULLIFY (xas_env%exc_atoms)
311 : NULLIFY (xas_env%excvec_coeff, xas_env%excvec_overlap)
312 : NULLIFY (xas_env%type_of_state, xas_env%mykind_of_atom)
313 : NULLIFY (xas_env%type_of_state, xas_env%mykind_of_kind)
314 : NULLIFY (xas_env%groundstate_coeff, xas_env%dip_fm_set)
315 : NULLIFY (xas_env%ostrength_sm, xas_env%qs_loc_env, xas_env%spectrum)
316 : NULLIFY (xas_env%all_evals, xas_env%all_vectors)
317 : NULLIFY (xas_env%unoccupied_evals, xas_env%unoccupied_orbs)
318 : NULLIFY (xas_env%stogto_overlap)
319 : NULLIFY (xas_env%scf_env)
320 : NULLIFY (xas_env%scf_control)
321 :
322 42 : END SUBROUTINE xas_env_create
323 :
324 : ! **************************************************************************************************
325 : !> \brief ...
326 : !> \param xas_env ...
327 : ! **************************************************************************************************
328 42 : SUBROUTINE xas_env_release(xas_env)
329 :
330 : TYPE(xas_environment_type), INTENT(INOUT) :: xas_env
331 :
332 : INTEGER :: ik
333 :
334 42 : DEALLOCATE (xas_env%state_of_atom, xas_env%atom_of_state)
335 42 : DEALLOCATE (xas_env%nexc_states)
336 42 : DEALLOCATE (xas_env%type_of_state)
337 42 : DEALLOCATE (xas_env%mykind_of_atom)
338 42 : DEALLOCATE (xas_env%mykind_of_kind)
339 42 : DEALLOCATE (xas_env%exc_atoms)
340 42 : DEALLOCATE (xas_env%centers_wfn)
341 42 : IF (ASSOCIATED(xas_env%all_evals)) THEN
342 42 : DEALLOCATE (xas_env%all_evals)
343 : END IF
344 42 : IF (ASSOCIATED(xas_env%unoccupied_evals)) THEN
345 40 : DEALLOCATE (xas_env%unoccupied_evals)
346 : END IF
347 : CALL fm_pools_give_back_fm_vect(xas_env%ao_mo_fm_pools, &
348 42 : xas_env%groundstate_coeff)
349 :
350 42 : CALL cp_fm_release(xas_env%dip_fm_set)
351 :
352 42 : IF (ASSOCIATED(xas_env%excvec_coeff)) THEN
353 42 : CALL cp_fm_release(xas_env%excvec_coeff)
354 42 : DEALLOCATE (xas_env%excvec_coeff)
355 : NULLIFY (xas_env%excvec_coeff)
356 : END IF
357 42 : IF (ASSOCIATED(xas_env%excvec_overlap)) THEN
358 42 : CALL cp_fm_release(xas_env%excvec_overlap)
359 42 : DEALLOCATE (xas_env%excvec_overlap)
360 : NULLIFY (xas_env%excvec_overlap)
361 : END IF
362 42 : IF (ASSOCIATED(xas_env%unoccupied_orbs)) THEN
363 40 : CALL cp_fm_release(xas_env%unoccupied_orbs)
364 40 : DEALLOCATE (xas_env%unoccupied_orbs)
365 : NULLIFY (xas_env%unoccupied_orbs)
366 : END IF
367 42 : NULLIFY (xas_env%ao_mo_fm_pools)
368 42 : IF (ASSOCIATED(xas_env%all_vectors) .AND. xas_env%nvirtual .GT. 0) THEN
369 42 : CALL cp_fm_release(xas_env%all_vectors)
370 42 : DEALLOCATE (xas_env%all_vectors)
371 42 : NULLIFY (xas_env%all_vectors)
372 : ELSE
373 0 : NULLIFY (xas_env%all_vectors)
374 : END IF
375 :
376 42 : IF (ASSOCIATED(xas_env%ostrength_sm)) THEN
377 42 : CALL dbcsr_deallocate_matrix_set(xas_env%ostrength_sm)
378 : END IF
379 42 : IF (ASSOCIATED(xas_env%qs_loc_env)) THEN
380 42 : CALL qs_loc_env_release(xas_env%qs_loc_env)
381 42 : DEALLOCATE (xas_env%qs_loc_env)
382 : END IF
383 :
384 42 : IF (ASSOCIATED(xas_env%my_gto_basis)) THEN
385 114 : DO ik = 1, SIZE(xas_env%my_gto_basis, 1)
386 114 : CALL deallocate_gto_basis_set(xas_env%my_gto_basis(ik)%gto_basis_set)
387 : END DO
388 42 : DEALLOCATE (xas_env%my_gto_basis)
389 : END IF
390 :
391 42 : IF (ASSOCIATED(xas_env%stogto_overlap)) THEN
392 114 : DO ik = 1, SIZE(xas_env%stogto_overlap, 1)
393 114 : DEALLOCATE (xas_env%stogto_overlap(ik)%array)
394 : END DO
395 42 : DEALLOCATE (xas_env%stogto_overlap)
396 : END IF
397 :
398 42 : IF (ASSOCIATED(xas_env%scf_env)) THEN
399 2 : CALL scf_env_release(xas_env%scf_env)
400 2 : DEALLOCATE (xas_env%scf_env)
401 : END IF
402 42 : IF (ASSOCIATED(xas_env%scf_control)) THEN
403 42 : CALL scf_c_release(xas_env%scf_control)
404 42 : DEALLOCATE (xas_env%scf_control)
405 : END IF
406 :
407 42 : END SUBROUTINE xas_env_release
408 :
409 0 : END MODULE xas_env_types
410 :
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