Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : MODULE atom_pseudo
10 : USE atom_electronic_structure, ONLY: calculate_atom
11 : USE atom_fit, ONLY: atom_fit_pseudo
12 : USE atom_operators, ONLY: atom_int_release,&
13 : atom_int_setup,&
14 : atom_ppint_release,&
15 : atom_ppint_setup,&
16 : atom_relint_release,&
17 : atom_relint_setup
18 : USE atom_output, ONLY: atom_print_basis,&
19 : atom_print_info,&
20 : atom_print_method,&
21 : atom_print_orbitals,&
22 : atom_print_potential
23 : USE atom_types, ONLY: &
24 : atom_basis_type, atom_integrals, atom_optimization_type, atom_orbitals, atom_p_type, &
25 : atom_potential_type, atom_state, create_atom_orbs, create_atom_type, init_atom_basis, &
26 : init_atom_potential, lmat, read_atom_opt_section, release_atom_basis, &
27 : release_atom_potential, release_atom_type, set_atom
28 : USE atom_utils, ONLY: atom_consistent_method,&
29 : atom_set_occupation,&
30 : get_maxl_occ,&
31 : get_maxn_occ
32 : USE cp_log_handling, ONLY: cp_get_default_logger,&
33 : cp_logger_type
34 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
35 : cp_print_key_unit_nr
36 : USE input_constants, ONLY: do_analytic,&
37 : poly_conf
38 : USE input_section_types, ONLY: section_vals_get,&
39 : section_vals_get_subs_vals,&
40 : section_vals_type,&
41 : section_vals_val_get
42 : USE kinds, ONLY: default_string_length,&
43 : dp
44 : USE periodic_table, ONLY: nelem,&
45 : ptable
46 : USE physcon, ONLY: bohr
47 : USE string_utilities, ONLY: uppercase
48 : #include "./base/base_uses.f90"
49 :
50 : IMPLICIT NONE
51 : PRIVATE
52 : PUBLIC :: atom_pseudo_opt
53 :
54 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_pseudo'
55 :
56 : ! **************************************************************************************************
57 :
58 : CONTAINS
59 :
60 : ! **************************************************************************************************
61 :
62 : ! **************************************************************************************************
63 : !> \brief ...
64 : !> \param atom_section ...
65 : ! **************************************************************************************************
66 28 : SUBROUTINE atom_pseudo_opt(atom_section)
67 : TYPE(section_vals_type), POINTER :: atom_section
68 :
69 : CHARACTER(len=*), PARAMETER :: routineN = 'atom_pseudo_opt'
70 :
71 : CHARACTER(LEN=2) :: elem, refm
72 : CHARACTER(LEN=default_string_length), &
73 28 : DIMENSION(:), POINTER :: tmpstringlist
74 : INTEGER :: ads, do_eric, do_erie, handle, i, im, &
75 : in, iw, k, l, maxl, mb, method, mo, &
76 : n_meth, n_rep, nr_gh, reltyp, zcore, &
77 : zval, zz
78 : INTEGER, DIMENSION(0:lmat) :: maxn
79 28 : INTEGER, DIMENSION(:), POINTER :: cn
80 : LOGICAL :: do_gh, do_ppref, eri_c, eri_e, explicit, &
81 : graph, pp_calc
82 : REAL(KIND=dp) :: ne, nm
83 : REAL(KIND=dp), DIMENSION(0:lmat, 10) :: pocc
84 : TYPE(atom_basis_type), POINTER :: ae_basis, pp_basis
85 : TYPE(atom_integrals), POINTER :: ae_int, pp_int
86 : TYPE(atom_optimization_type) :: optimization
87 : TYPE(atom_orbitals), POINTER :: orbitals
88 28 : TYPE(atom_p_type), DIMENSION(:, :), POINTER :: atom_info, atom_refs
89 : TYPE(atom_potential_type), POINTER :: ae_pot, p_pot
90 : TYPE(atom_state), POINTER :: state, statepp, stateref
91 : TYPE(cp_logger_type), POINTER :: logger
92 : TYPE(section_vals_type), POINTER :: basis_section, method_section, &
93 : opt_section, potential_section, &
94 : powell_section, xc_section
95 :
96 28 : CALL timeset(routineN, handle)
97 :
98 : ! What atom do we calculate
99 28 : CALL section_vals_val_get(atom_section, "ATOMIC_NUMBER", i_val=zval)
100 28 : CALL section_vals_val_get(atom_section, "ELEMENT", c_val=elem)
101 28 : zz = 0
102 142 : DO i = 1, nelem
103 142 : IF (ptable(i)%symbol == elem) THEN
104 : zz = i
105 : EXIT
106 : END IF
107 : END DO
108 28 : IF (zz /= 1) zval = zz
109 :
110 : ! read and set up information on the basis sets
111 1036 : ALLOCATE (ae_basis, pp_basis)
112 28 : basis_section => section_vals_get_subs_vals(atom_section, "AE_BASIS")
113 28 : NULLIFY (ae_basis%grid)
114 28 : CALL init_atom_basis(ae_basis, basis_section, zval, "AA")
115 28 : NULLIFY (pp_basis%grid)
116 28 : basis_section => section_vals_get_subs_vals(atom_section, "PP_BASIS")
117 28 : CALL init_atom_basis(pp_basis, basis_section, zval, "AP")
118 :
119 : ! print general and basis set information
120 28 : logger => cp_get_default_logger()
121 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
122 28 : IF (iw > 0) CALL atom_print_info(zval, "Atomic Energy Calculation", iw)
123 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
124 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%BASIS_SET", extension=".log")
125 28 : IF (iw > 0) THEN
126 8 : CALL atom_print_basis(ae_basis, iw, " All Electron/Reference Basis")
127 8 : CALL atom_print_basis(pp_basis, iw, " Pseudopotential Basis")
128 : END IF
129 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%BASIS_SET")
130 :
131 : ! check on the reference method
132 28 : CALL section_vals_val_get(atom_section, "REFERENCE%METHOD", c_val=refm)
133 28 : CALL uppercase(refm)
134 28 : do_ppref = (refm == "PP")
135 :
136 : ! read and setup information on the pseudopotential
137 28 : NULLIFY (potential_section)
138 28 : potential_section => section_vals_get_subs_vals(atom_section, "POTENTIAL")
139 301196 : ALLOCATE (ae_pot, p_pot)
140 28 : CALL init_atom_potential(p_pot, potential_section, zval)
141 28 : IF (do_ppref) THEN
142 2 : potential_section => section_vals_get_subs_vals(atom_section, "REFERENCE%POTENTIAL")
143 2 : CALL section_vals_get(potential_section, explicit=explicit)
144 2 : CPASSERT(explicit)
145 2 : CALL init_atom_potential(ae_pot, potential_section, zval)
146 : ELSE
147 26 : CALL init_atom_potential(ae_pot, potential_section, -1)
148 : END IF
149 28 : IF (.NOT. p_pot%confinement .AND. .NOT. ae_pot%confinement) THEN
150 : !set default confinement potential
151 24 : p_pot%confinement = .TRUE.
152 24 : p_pot%conf_type = poly_conf
153 24 : p_pot%scon = 2.0_dp
154 24 : p_pot%acon = 0.5_dp
155 : ! this seems to be the default in the old code
156 24 : p_pot%rcon = (2._dp*ptable(zval)%covalent_radius*bohr)**2
157 24 : ae_pot%confinement = .TRUE.
158 24 : ae_pot%conf_type = poly_conf
159 24 : ae_pot%scon = 2.0_dp
160 24 : ae_pot%acon = 0.5_dp
161 : ! this seems to be the default in the old code
162 24 : ae_pot%rcon = (2._dp*ptable(zval)%covalent_radius*bohr)**2
163 : END IF
164 :
165 : ! if the ERI's are calculated analytically, we have to precalculate them
166 28 : eri_c = .FALSE.
167 28 : CALL section_vals_val_get(atom_section, "COULOMB_INTEGRALS", i_val=do_eric)
168 28 : IF (do_eric == do_analytic) eri_c = .TRUE.
169 28 : eri_e = .FALSE.
170 28 : CALL section_vals_val_get(atom_section, "EXCHANGE_INTEGRALS", i_val=do_erie)
171 28 : IF (do_erie == do_analytic) eri_e = .TRUE.
172 28 : CALL section_vals_val_get(atom_section, "USE_GAUSS_HERMITE", l_val=do_gh)
173 28 : CALL section_vals_val_get(atom_section, "GRID_POINTS_GH", i_val=nr_gh)
174 :
175 : ! information on the states to be calculated
176 28 : CALL section_vals_val_get(atom_section, "MAX_ANGULAR_MOMENTUM", i_val=maxl)
177 28 : maxn = 0
178 28 : CALL section_vals_val_get(atom_section, "CALCULATE_STATES", i_vals=cn)
179 56 : DO in = 1, MIN(SIZE(cn), 4)
180 56 : maxn(in - 1) = cn(in)
181 : END DO
182 196 : DO in = 0, lmat
183 196 : maxn(in) = MIN(maxn(in), ae_basis%nbas(in))
184 : END DO
185 :
186 : ! read optimization section
187 28 : opt_section => section_vals_get_subs_vals(atom_section, "OPTIMIZATION")
188 28 : CALL read_atom_opt_section(optimization, opt_section)
189 :
190 : ! Check for the total number of electron configurations to be calculated
191 28 : CALL section_vals_val_get(atom_section, "ELECTRON_CONFIGURATION", n_rep_val=n_rep)
192 : ! Check for the total number of method types to be calculated
193 28 : method_section => section_vals_get_subs_vals(atom_section, "METHOD")
194 28 : CALL section_vals_get(method_section, n_repetition=n_meth)
195 :
196 : ! integrals
197 11900 : ALLOCATE (ae_int, pp_int)
198 :
199 280 : ALLOCATE (atom_info(n_rep, n_meth), atom_refs(n_rep, n_meth))
200 :
201 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
202 28 : IF (iw > 0) THEN
203 14 : WRITE (iw, '(/," ",79("*"))')
204 14 : WRITE (iw, '(" ",26("*"),A,25("*"))') " Calculate Reference States "
205 14 : WRITE (iw, '(" ",79("*"))')
206 : END IF
207 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
208 :
209 56 : DO in = 1, n_rep
210 84 : DO im = 1, n_meth
211 :
212 28 : NULLIFY (atom_info(in, im)%atom, atom_refs(in, im)%atom)
213 28 : CALL create_atom_type(atom_info(in, im)%atom)
214 28 : CALL create_atom_type(atom_refs(in, im)%atom)
215 :
216 28 : atom_info(in, im)%atom%optimization = optimization
217 28 : atom_refs(in, im)%atom%optimization = optimization
218 :
219 28 : atom_info(in, im)%atom%z = zval
220 28 : atom_refs(in, im)%atom%z = zval
221 28 : xc_section => section_vals_get_subs_vals(method_section, "XC", i_rep_section=im)
222 28 : atom_info(in, im)%atom%xc_section => xc_section
223 28 : atom_refs(in, im)%atom%xc_section => xc_section
224 :
225 30436 : ALLOCATE (state, statepp, stateref)
226 :
227 : ! get the electronic configuration
228 : CALL section_vals_val_get(atom_section, "ELECTRON_CONFIGURATION", i_rep_val=in, &
229 28 : c_vals=tmpstringlist)
230 : ! all electron configurations have to be with full core
231 28 : pp_calc = INDEX(tmpstringlist(1), "CORE") /= 0
232 28 : CPASSERT(.NOT. pp_calc)
233 :
234 : ! set occupations for the full electronic configuration
235 28 : CALL atom_set_occupation(tmpstringlist, state%occ, state%occupation, state%multiplicity)
236 28 : state%maxl_occ = get_maxl_occ(state%occ)
237 196 : state%maxn_occ = get_maxn_occ(state%occ)
238 : ! set number of states to be calculated
239 28 : state%maxl_calc = MAX(maxl, state%maxl_occ)
240 28 : state%maxl_calc = MIN(lmat, state%maxl_calc)
241 196 : state%maxn_calc = 0
242 102 : DO k = 0, state%maxl_calc
243 74 : ads = 2
244 74 : IF (state%maxn_occ(k) == 0) ads = 1
245 74 : state%maxn_calc(k) = MAX(maxn(k), state%maxn_occ(k) + ads)
246 102 : state%maxn_calc(k) = MIN(state%maxn_calc(k), ae_basis%nbas(k))
247 : END DO
248 1988 : state%core = 0._dp
249 :
250 28 : IF (state%multiplicity /= -1) THEN
251 : ! set alpha and beta occupations
252 142 : state%occa = 0._dp
253 142 : state%occb = 0._dp
254 14 : DO l = 0, lmat
255 12 : nm = REAL((2*l + 1), KIND=dp)
256 20 : DO k = 1, 10
257 18 : ne = state%occupation(l, k)
258 18 : IF (ne == 0._dp) THEN !empty shell
259 : EXIT !assume there are no holes
260 6 : ELSEIF (ne == 2._dp*nm) THEN !closed shell
261 4 : state%occa(l, k) = nm
262 4 : state%occb(l, k) = nm
263 2 : ELSEIF (state%multiplicity == -2) THEN !High spin case
264 0 : state%occa(l, k) = MIN(ne, nm)
265 0 : state%occb(l, k) = MAX(0._dp, ne - nm)
266 : ELSE
267 2 : state%occa(l, k) = 0.5_dp*(ne + state%multiplicity - 1._dp)
268 2 : state%occb(l, k) = ne - state%occa(l, k)
269 : END IF
270 : END DO
271 : END DO
272 : END IF
273 :
274 : ! set occupations for reference calculation
275 28 : IF (do_ppref) THEN
276 2 : CALL section_vals_val_get(atom_section, "REFERENCE%CORE", explicit=explicit)
277 2 : IF (explicit) THEN
278 0 : CALL section_vals_val_get(atom_section, "REFERENCE%CORE", c_vals=tmpstringlist)
279 : ELSE
280 2 : CALL section_vals_val_get(atom_section, "CORE", c_vals=tmpstringlist)
281 : END IF
282 2 : CALL atom_set_occupation(tmpstringlist, stateref%core, pocc)
283 142 : zcore = zval - NINT(SUM(stateref%core))
284 2 : CALL set_atom(atom_refs(in, im)%atom, zcore=zcore, pp_calc=.TRUE.)
285 :
286 282 : stateref%occ = state%occ - stateref%core
287 142 : stateref%occupation = 0._dp
288 14 : DO l = 0, lmat
289 : k = 0
290 134 : DO i = 1, 10
291 132 : IF (stateref%occ(l, i) /= 0._dp) THEN
292 2 : k = k + 1
293 2 : stateref%occupation(l, k) = state%occ(l, i)
294 2 : IF (state%multiplicity /= -1) THEN
295 0 : stateref%occa(l, k) = state%occa(l, i) - stateref%core(l, i)/2
296 0 : stateref%occb(l, k) = state%occb(l, i) - stateref%core(l, i)/2
297 : END IF
298 : END IF
299 : END DO
300 : END DO
301 :
302 2 : stateref%maxl_occ = get_maxl_occ(stateref%occ)
303 14 : stateref%maxn_occ = get_maxn_occ(stateref%occ)
304 2 : stateref%maxl_calc = state%maxl_calc
305 14 : stateref%maxn_calc = 0
306 2 : maxn = get_maxn_occ(stateref%core)
307 6 : DO k = 0, stateref%maxl_calc
308 4 : stateref%maxn_calc(k) = state%maxn_calc(k) - maxn(k)
309 6 : stateref%maxn_calc(k) = MIN(stateref%maxn_calc(k), ae_basis%nbas(k))
310 : END DO
311 2 : stateref%multiplicity = state%multiplicity
312 :
313 : ELSE
314 :
315 26 : stateref = state
316 26 : CALL set_atom(atom_refs(in, im)%atom, zcore=zval, pp_calc=.FALSE.)
317 :
318 : END IF
319 :
320 : ! set occupations for pseudopotential calculation
321 28 : CALL section_vals_val_get(atom_section, "CORE", c_vals=tmpstringlist)
322 28 : CALL atom_set_occupation(tmpstringlist, statepp%core, pocc)
323 1988 : zcore = zval - NINT(SUM(statepp%core))
324 28 : CALL set_atom(atom_info(in, im)%atom, zcore=zcore, pp_calc=.TRUE.)
325 :
326 3948 : statepp%occ = state%occ - statepp%core
327 1988 : statepp%occupation = 0._dp
328 196 : DO l = 0, lmat
329 : k = 0
330 1876 : DO i = 1, 10
331 1848 : IF (statepp%occ(l, i) /= 0._dp) THEN
332 48 : k = k + 1
333 48 : statepp%occupation(l, k) = state%occ(l, i)
334 48 : IF (state%multiplicity /= -1) THEN
335 4 : statepp%occa(l, k) = state%occa(l, i) - statepp%core(l, i)/2
336 4 : statepp%occb(l, k) = state%occb(l, i) - statepp%core(l, i)/2
337 : END IF
338 : END IF
339 : END DO
340 : END DO
341 :
342 28 : statepp%maxl_occ = get_maxl_occ(statepp%occ)
343 196 : statepp%maxn_occ = get_maxn_occ(statepp%occ)
344 28 : statepp%maxl_calc = state%maxl_calc
345 196 : statepp%maxn_calc = 0
346 28 : maxn = get_maxn_occ(statepp%core)
347 102 : DO k = 0, statepp%maxl_calc
348 74 : statepp%maxn_calc(k) = state%maxn_calc(k) - maxn(k)
349 102 : statepp%maxn_calc(k) = MIN(statepp%maxn_calc(k), pp_basis%nbas(k))
350 : END DO
351 28 : statepp%multiplicity = state%multiplicity
352 :
353 28 : CALL section_vals_val_get(method_section, "METHOD_TYPE", i_val=method, i_rep_section=im)
354 28 : CALL section_vals_val_get(method_section, "RELATIVISTIC", i_val=reltyp, i_rep_section=im)
355 28 : CALL set_atom(atom_info(in, im)%atom, method_type=method)
356 28 : IF (do_ppref) THEN
357 2 : CALL set_atom(atom_refs(in, im)%atom, method_type=method)
358 : ELSE
359 26 : CALL set_atom(atom_refs(in, im)%atom, method_type=method, relativistic=reltyp)
360 : END IF
361 :
362 : ! calculate integrals: pseudopotential basis
363 : ! general integrals
364 28 : CALL atom_int_setup(pp_int, pp_basis, potential=p_pot, eri_coulomb=eri_c, eri_exchange=eri_e)
365 : !
366 28 : NULLIFY (pp_int%tzora, pp_int%hdkh)
367 : ! potential
368 28 : CALL atom_ppint_setup(pp_int, pp_basis, potential=p_pot)
369 : !
370 28 : CALL set_atom(atom_info(in, im)%atom, basis=pp_basis, integrals=pp_int, potential=p_pot)
371 364 : statepp%maxn_calc(:) = MIN(statepp%maxn_calc(:), pp_basis%nbas(:))
372 196 : CPASSERT(ALL(state%maxn_calc(:) >= state%maxn_occ))
373 :
374 : ! calculate integrals: all electron basis
375 : ! general integrals
376 : CALL atom_int_setup(ae_int, ae_basis, potential=ae_pot, &
377 28 : eri_coulomb=eri_c, eri_exchange=eri_e)
378 : ! potential
379 28 : CALL atom_ppint_setup(ae_int, ae_basis, potential=ae_pot)
380 28 : IF (do_ppref) THEN
381 2 : NULLIFY (ae_int%tzora, ae_int%hdkh)
382 : ELSE
383 : ! relativistic correction terms
384 26 : CALL atom_relint_setup(ae_int, ae_basis, reltyp, zcore=REAL(zval, dp))
385 : END IF
386 : !
387 28 : CALL set_atom(atom_refs(in, im)%atom, basis=ae_basis, integrals=ae_int, potential=ae_pot)
388 364 : stateref%maxn_calc(:) = MIN(stateref%maxn_calc(:), ae_basis%nbas(:))
389 196 : CPASSERT(ALL(stateref%maxn_calc(:) >= stateref%maxn_occ))
390 :
391 : CALL set_atom(atom_info(in, im)%atom, coulomb_integral_type=do_eric, &
392 28 : exchange_integral_type=do_erie)
393 : CALL set_atom(atom_refs(in, im)%atom, coulomb_integral_type=do_eric, &
394 28 : exchange_integral_type=do_erie)
395 28 : atom_info(in, im)%atom%hfx_pot%do_gh = do_gh
396 28 : atom_info(in, im)%atom%hfx_pot%nr_gh = nr_gh
397 28 : atom_refs(in, im)%atom%hfx_pot%do_gh = do_gh
398 28 : atom_refs(in, im)%atom%hfx_pot%nr_gh = nr_gh
399 :
400 28 : CALL set_atom(atom_info(in, im)%atom, state=statepp)
401 28 : NULLIFY (orbitals)
402 196 : mo = MAXVAL(statepp%maxn_calc)
403 196 : mb = MAXVAL(atom_info(in, im)%atom%basis%nbas)
404 28 : CALL create_atom_orbs(orbitals, mb, mo)
405 28 : CALL set_atom(atom_info(in, im)%atom, orbitals=orbitals)
406 :
407 28 : CALL set_atom(atom_refs(in, im)%atom, state=stateref)
408 28 : NULLIFY (orbitals)
409 196 : mo = MAXVAL(stateref%maxn_calc)
410 196 : mb = MAXVAL(atom_refs(in, im)%atom%basis%nbas)
411 28 : CALL create_atom_orbs(orbitals, mb, mo)
412 28 : CALL set_atom(atom_refs(in, im)%atom, orbitals=orbitals)
413 :
414 28 : IF (atom_consistent_method(atom_refs(in, im)%atom%method_type, atom_refs(in, im)%atom%state%multiplicity)) THEN
415 : !Print method info
416 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%METHOD_INFO", extension=".log")
417 28 : CALL atom_print_method(atom_refs(in, im)%atom, iw)
418 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%METHOD_INFO")
419 : !Calculate the electronic structure
420 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%SCF_INFO", extension=".log")
421 28 : CALL calculate_atom(atom_refs(in, im)%atom, iw)
422 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%SCF_INFO")
423 : END IF
424 84 : DEALLOCATE (state)
425 : END DO
426 : END DO
427 :
428 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_PSEUDO", extension=".log")
429 28 : IF (iw > 0) THEN
430 14 : WRITE (iw, '(/," ",79("*"))')
431 14 : WRITE (iw, '(" ",21("*"),A,21("*"))') " Optimize Pseudopotential Parameters "
432 14 : WRITE (iw, '(" ",79("*"))')
433 : END IF
434 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%FIT_PSEUDO")
435 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%POTENTIAL", extension=".log")
436 28 : IF (iw > 0) THEN
437 0 : CALL atom_print_potential(p_pot, iw)
438 : END IF
439 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%POTENTIAL")
440 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_PSEUDO", extension=".log")
441 28 : IF (iw > 0) THEN
442 14 : powell_section => section_vals_get_subs_vals(atom_section, "POWELL")
443 14 : CALL atom_fit_pseudo(atom_info, atom_refs, p_pot, iw, powell_section)
444 : END IF
445 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%FIT_PSEUDO")
446 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%POTENTIAL", extension=".log")
447 28 : IF (iw > 0) THEN
448 0 : CALL atom_print_potential(p_pot, iw)
449 : END IF
450 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%POTENTIAL")
451 :
452 : ! Print out the orbitals if requested
453 28 : iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%ORBITALS", extension=".log")
454 28 : CALL section_vals_val_get(atom_section, "PRINT%ORBITALS%XMGRACE", l_val=graph)
455 28 : IF (iw > 0) THEN
456 0 : DO in = 1, n_rep
457 0 : DO im = 1, n_meth
458 0 : CALL atom_print_orbitals(atom_info(in, im)%atom, iw, xmgrace=graph)
459 : END DO
460 : END DO
461 : END IF
462 28 : CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%ORBITALS")
463 :
464 : ! clean up
465 28 : CALL atom_int_release(ae_int)
466 28 : CALL atom_ppint_release(ae_int)
467 28 : CALL atom_relint_release(ae_int)
468 :
469 28 : CALL atom_int_release(pp_int)
470 28 : CALL atom_ppint_release(pp_int)
471 28 : CALL atom_relint_release(pp_int)
472 :
473 28 : CALL release_atom_basis(ae_basis)
474 28 : CALL release_atom_basis(pp_basis)
475 :
476 28 : CALL release_atom_potential(p_pot)
477 28 : CALL release_atom_potential(ae_pot)
478 :
479 56 : DO in = 1, n_rep
480 84 : DO im = 1, n_meth
481 28 : CALL release_atom_type(atom_info(in, im)%atom)
482 56 : CALL release_atom_type(atom_refs(in, im)%atom)
483 : END DO
484 : END DO
485 28 : DEALLOCATE (atom_info, atom_refs)
486 :
487 28 : DEALLOCATE (ae_pot, p_pot, ae_basis, pp_basis, ae_int, pp_int)
488 :
489 28 : CALL timestop(handle)
490 :
491 196 : END SUBROUTINE atom_pseudo_opt
492 :
493 : ! **************************************************************************************************
494 :
495 : END MODULE atom_pseudo
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