Line data Source code
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 Subroutines to perform calculations on molecules from a bigger
10 : !> system. Useful to generate a high-quality MO guess for systems
11 : !> of many molecules with complex electronic structure, to bootstrap
12 : !> ALMO simulations, etc.
13 : !> \par History
14 : !> 10.2014 Rustam Z Khaliullin
15 : !> 09.2018 ALMO smearing support and ALMO diag+molecular_guess patch [Ruben Staub]
16 : !> \author Rustam Z Khaliullin
17 : ! **************************************************************************************************
18 : MODULE mscfg_methods
19 : USE almo_scf_types, ONLY: almo_scf_env_type
20 : USE atomic_kind_types, ONLY: get_atomic_kind
21 : USE cell_types, ONLY: cell_type
22 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
23 : dbcsr_create,&
24 : dbcsr_type_no_symmetry
25 : USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
26 : USE cp_log_handling, ONLY: cp_get_default_logger,&
27 : cp_logger_get_default_unit_nr,&
28 : cp_logger_type
29 : USE cp_subsys_methods, ONLY: create_small_subsys
30 : USE cp_subsys_types, ONLY: cp_subsys_get,&
31 : cp_subsys_release,&
32 : cp_subsys_type
33 : USE force_env_types, ONLY: force_env_get,&
34 : force_env_type
35 : USE global_types, ONLY: global_environment_type
36 : USE input_constants, ONLY: almo_frz_crystal,&
37 : almo_frz_none,&
38 : do_qs,&
39 : molecular_guess
40 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
41 : section_vals_type,&
42 : section_vals_val_get,&
43 : section_vals_val_set
44 : USE kinds, ONLY: default_string_length
45 : USE message_passing, ONLY: mp_para_env_type
46 : USE molecule_types, ONLY: get_molecule_set_info,&
47 : molecule_type
48 : USE mscfg_types, ONLY: molecular_scf_guess_env_init,&
49 : molecular_scf_guess_env_type,&
50 : mscfg_max_moset_size
51 : USE particle_list_types, ONLY: particle_list_type
52 : USE qs_energy, ONLY: qs_energies
53 : USE qs_energy_types, ONLY: qs_energy_type
54 : USE qs_environment, ONLY: qs_init
55 : USE qs_environment_types, ONLY: get_qs_env,&
56 : qs_env_create,&
57 : qs_env_release,&
58 : qs_environment_type
59 : USE qs_mo_types, ONLY: get_mo_set,&
60 : mo_set_type
61 : #include "./base/base_uses.f90"
62 :
63 : IMPLICIT NONE
64 : PRIVATE
65 :
66 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mscfg_methods'
67 :
68 : PUBLIC :: loop_over_molecules, do_mol_loop
69 :
70 : CONTAINS
71 :
72 : ! **************************************************************************************************
73 : !> \brief Prepare data for calculations on isolated molecules.
74 : !> \param globenv ...
75 : !> \param force_env ...
76 : !> \par History
77 : !> 10.2014 created [Rustam Z Khaliullin]
78 : !> \author Rustam Z Khaliullin
79 : ! **************************************************************************************************
80 10 : SUBROUTINE loop_over_molecules(globenv, force_env)
81 :
82 : TYPE(global_environment_type), POINTER :: globenv
83 : TYPE(force_env_type), POINTER :: force_env
84 :
85 : INTEGER :: nmols
86 : INTEGER, ALLOCATABLE, DIMENSION(:) :: charge_of_frag, first_atom_of_frag, &
87 : last_atom_of_frag, multip_of_frag
88 10 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
89 : TYPE(qs_environment_type), POINTER :: qs_env
90 :
91 10 : CALL force_env_get(force_env, qs_env=qs_env)
92 10 : CPASSERT(ASSOCIATED(qs_env))
93 : CALL get_qs_env(qs_env, &
94 10 : molecule_set=molecule_set)
95 :
96 10 : nmols = SIZE(molecule_set)
97 :
98 30 : ALLOCATE (first_atom_of_frag(nmols))
99 30 : ALLOCATE (last_atom_of_frag(nmols))
100 30 : ALLOCATE (charge_of_frag(nmols))
101 30 : ALLOCATE (multip_of_frag(nmols))
102 :
103 : CALL get_molecule_set_info(molecule_set, &
104 : mol_to_first_atom=first_atom_of_frag, &
105 : mol_to_last_atom=last_atom_of_frag, &
106 : mol_to_charge=charge_of_frag, &
107 10 : mol_to_multiplicity=multip_of_frag)
108 :
109 : CALL calcs_on_isolated_molecules(force_env, globenv, nmols, &
110 10 : first_atom_of_frag, last_atom_of_frag, charge_of_frag, multip_of_frag)
111 :
112 10 : DEALLOCATE (first_atom_of_frag)
113 10 : DEALLOCATE (last_atom_of_frag)
114 10 : DEALLOCATE (charge_of_frag)
115 10 : DEALLOCATE (multip_of_frag)
116 :
117 10 : END SUBROUTINE loop_over_molecules
118 :
119 : ! **************************************************************************************************
120 : !> \brief Run calculations on isolated molecules. The ideas for setting up
121 : !> the calculations are borrowed from BSSE files
122 : !> \param force_env ...
123 : !> \param globenv ...
124 : !> \param nfrags ...
125 : !> \param first_atom_of_frag ...
126 : !> \param last_atom_of_frag ...
127 : !> \param charge_of_frag ...
128 : !> \param multip_of_frag ...
129 : !> \par History
130 : !> 10.2014 created
131 : !> 09.2018 ALMO smearing support, and ALMO diag+molecular_guess patch [Ruben Staub]
132 : !> \author Rustam Z Khaliullin
133 : ! **************************************************************************************************
134 60 : SUBROUTINE calcs_on_isolated_molecules(force_env, globenv, nfrags, &
135 10 : first_atom_of_frag, last_atom_of_frag, charge_of_frag, multip_of_frag)
136 :
137 : TYPE(force_env_type), POINTER :: force_env
138 : TYPE(global_environment_type), POINTER :: globenv
139 : INTEGER, INTENT(IN) :: nfrags
140 : INTEGER, DIMENSION(:), INTENT(IN) :: first_atom_of_frag, last_atom_of_frag, &
141 : charge_of_frag, multip_of_frag
142 :
143 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calcs_on_isolated_molecules'
144 :
145 : CHARACTER(LEN=default_string_length) :: name
146 : CHARACTER(LEN=default_string_length), &
147 10 : DIMENSION(:), POINTER :: atom_type
148 : INTEGER :: first_atom, force_method, global_charge, global_multpl, handle, i, ifrag, imo, &
149 : isize, j, k, last_atom, my_targ, nb_eigenval_stored, nmo, nmo_of_frag, nmosets_of_frag, &
150 : tot_added_mos, tot_isize
151 10 : INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list
152 : LOGICAL :: global_almo_scf_keyword, smear_almo_scf
153 : TYPE(almo_scf_env_type), POINTER :: almo_scf_env
154 : TYPE(cell_type), POINTER :: cell
155 : TYPE(cp_subsys_type), POINTER :: subsys, subsys_loc
156 10 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_of_frag
157 : TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
158 : TYPE(mp_para_env_type), POINTER :: para_env
159 : TYPE(particle_list_type), POINTER :: particles
160 : TYPE(qs_energy_type), POINTER :: qs_energy
161 : TYPE(qs_environment_type), POINTER :: qs_env, qs_env_loc
162 : TYPE(section_vals_type), POINTER :: dft_section, force_env_section, &
163 : qs_section, root_section, scf_section, &
164 : subsys_section
165 :
166 10 : CALL timeset(routineN, handle)
167 :
168 10 : NULLIFY (subsys_loc, subsys, particles, para_env, cell, atom_index, atom_type, &
169 10 : force_env_section, qs_env_loc, mscfg_env, qs_env, qs_energy)
170 : CALL force_env_get(force_env, force_env_section=force_env_section, &
171 10 : qs_env=qs_env)
172 10 : CALL section_vals_val_get(force_env_section, "METHOD", i_val=force_method)
173 10 : CPASSERT(force_method == do_qs)
174 10 : root_section => force_env%root_section
175 10 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
176 10 : dft_section => section_vals_get_subs_vals(force_env_section, "DFT")
177 : !
178 : ! Save several global settings to restore them after the loop:
179 : ! charge, multiplicity, ALMO flag
180 : !
181 10 : CALL section_vals_val_get(dft_section, "CHARGE", i_val=global_charge)
182 10 : CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=global_multpl)
183 10 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
184 10 : CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=global_almo_scf_keyword)
185 : !
186 : ! Get access to critical data before the loop
187 : !
188 : CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env, &
189 10 : cell=cell)
190 10 : CALL cp_subsys_get(subsys, particles=particles)
191 10 : CALL get_qs_env(qs_env, mscfg_env=mscfg_env, almo_scf_env=almo_scf_env)
192 10 : CPASSERT(ASSOCIATED(mscfg_env))
193 10 : IF (global_almo_scf_keyword) THEN !! Check if smearing is on, and retrieve smearing parameters accordingly
194 10 : smear_almo_scf = qs_env%scf_control%smear%do_smear
195 10 : IF (smear_almo_scf) THEN
196 4 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
197 4 : CALL section_vals_val_get(scf_section, "added_mos", i_val=tot_added_mos) !! Get total number of added MOs
198 4 : tot_isize = last_atom_of_frag(nfrags) - first_atom_of_frag(1) + 1 !! Get total number of atoms (assume consecutive atoms)
199 : !! Check that number of added MOs matches the number of atoms
200 : !! (to ensure compatibility, since each fragment will be computed with such parameters)
201 4 : IF (tot_isize /= tot_added_mos) THEN
202 0 : CPABORT("ALMO smearing currently requires ADDED_MOS == total number of atoms")
203 : END IF
204 : !! Get total number of MOs
205 4 : CALL get_qs_env(qs_env, mos=mos)
206 4 : IF (SIZE(mos) > 1) CPABORT("Unrestricted ALMO methods are NYI") !! Unrestricted ALMO is not implemented yet
207 4 : CALL get_mo_set(mo_set=mos(1), nmo=nmo)
208 : !! Initialize storage of MO energies for ALMO smearing
209 4 : CPASSERT(ASSOCIATED(almo_scf_env))
210 16 : ALLOCATE (almo_scf_env%mo_energies(nmo, SIZE(mos)))
211 12 : ALLOCATE (almo_scf_env%kTS(SIZE(mos)))
212 12 : nb_eigenval_stored = 0 !! Keep track of how many eigenvalues were stored in mo_energies
213 : END IF
214 : ELSE
215 : smear_almo_scf = .FALSE.
216 : END IF
217 : !
218 : ! These flags determine the options of molecular runs (e.g. cell size)
219 : !
220 : !!!LATER is_fast_dirty = mscfg_env%is_fast_dirty - shrink the cell
221 : !!!LATER is_crystal = mscfg_env%is_crystal - remove periodicity
222 : !
223 : ! Prepare storage for the results
224 : ! Until molecular_scf_guess_env is destroyed it will keep
225 : ! the results of fragment calculations
226 : !
227 10 : CALL molecular_scf_guess_env_init(mscfg_env, nfrags)
228 :
229 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
230 : !
231 : ! Start the loop over molecules
232 : !
233 : ! Here is the list of modifications necessary to run isolated molecules:
234 : ! * Atom list of a subsystem and their names
235 : ! * Charge and multiplicity of a subsystem
236 : ! * ALMO SCF flag off (unless several levels of recursion is desired)
237 : ! * Smaller cell can be provided if a fast-and-dirty approach is ok
238 : ! * Set ADDED_MOS to number of atoms in the fragment, if smearing requested (VASP default)
239 : ! * ... add your own and explain it here ...
240 : !
241 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
242 42 : DO ifrag = 1, nfrags
243 : !
244 : ! Turn ALMO SCF flag off
245 : !
246 32 : CALL section_vals_val_set(qs_section, "ALMO_SCF", l_val=.FALSE.)
247 : !
248 : ! Setup the charge and multiplicity of the molecule
249 : !
250 32 : CALL section_vals_val_set(dft_section, "CHARGE", i_val=charge_of_frag(ifrag))
251 32 : CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=multip_of_frag(ifrag))
252 : !
253 : ! Create a list of atoms in the current molecule
254 : !
255 : ! Assume that atoms arranged consecutively (in ALMO SCF it is always the case)
256 : ! It is important to have a linear scaling procedure here
257 32 : first_atom = first_atom_of_frag(ifrag)
258 32 : last_atom = last_atom_of_frag(ifrag)
259 32 : isize = last_atom - first_atom + 1
260 96 : ALLOCATE (atom_index(isize))
261 352 : atom_index(1:isize) = [(i, i=first_atom, last_atom)]
262 : !
263 : ! Get atom type names
264 : !
265 96 : ALLOCATE (atom_type(isize))
266 176 : DO j = 1, isize
267 144 : my_targ = atom_index(j)
268 416 : DO k = 1, SIZE(particles%els)
269 416 : CALL get_atomic_kind(particles%els(k)%atomic_kind, atom_list=atom_list, name=name)
270 3658 : IF (ANY(atom_list == my_targ)) EXIT
271 : END DO
272 176 : atom_type(j) = name
273 : END DO
274 : !
275 : ! If smearing requested, setup ADDED_MOS correctly for each fragment (i.e. number of atoms in fragment)
276 : !
277 32 : IF (smear_almo_scf) THEN
278 8 : CALL section_vals_val_set(scf_section, "added_mos", i_val=isize)
279 : END IF
280 : !
281 : ! Create the environment of a subsystem
282 : !
283 : CALL create_small_subsys(subsys_loc, big_subsys=subsys, &
284 : small_para_env=para_env, small_cell=cell, sub_atom_index=atom_index, &
285 : sub_atom_kind_name=atom_type, para_env=para_env, &
286 32 : force_env_section=force_env_section, subsys_section=subsys_section)
287 32 : ALLOCATE (qs_env_loc)
288 32 : CALL qs_env_create(qs_env_loc, globenv)
289 : CALL qs_init(qs_env_loc, para_env, root_section, globenv=globenv, cp_subsys=subsys_loc, &
290 : force_env_section=force_env_section, subsys_section=subsys_section, &
291 32 : use_motion_section=.FALSE.)
292 32 : CALL cp_subsys_release(subsys_loc)
293 :
294 : !
295 : ! Print-out fragment info
296 : !
297 : CALL print_frag_info(atom_index, atom_type, ifrag, nfrags, &
298 32 : charge_of_frag(ifrag), multip_of_frag(ifrag))
299 : !
300 : ! Run calculations on a subsystem
301 : !
302 32 : CALL qs_energies(qs_env_loc)
303 : !
304 : ! Get the desired results (energy and MOs) out
305 : !
306 32 : CALL get_qs_env(qs_env_loc, mos=mos_of_frag, energy=qs_energy)
307 : !
308 : ! Store all desired results of fragment calculations in the fragment_env
309 : ! of the qs_env to use them later as needed
310 : !
311 32 : mscfg_env%energy_of_frag(ifrag) = qs_energy%total
312 32 : nmosets_of_frag = SIZE(mos_of_frag)
313 32 : CPASSERT(nmosets_of_frag <= mscfg_max_moset_size)
314 32 : mscfg_env%nmosets_of_frag(ifrag) = nmosets_of_frag
315 64 : DO imo = 1, nmosets_of_frag
316 : !! Forcing compatibility for ALMO smearing
317 32 : IF (global_almo_scf_keyword) THEN
318 : !! Manually add compatibility between ALMO SCF and diag SCF (used for smearing compatibility)
319 : !! MOs are required to compute ALMO orbitals, but not stored with diag SCF algorithm...
320 : !! RS-WARNING: Should be properly fixed, this is just a raw fix.
321 : CALL copy_fm_to_dbcsr(mos_of_frag(imo)%mo_coeff, &
322 32 : mos_of_frag(imo)%mo_coeff_b)
323 32 : IF (smear_almo_scf) THEN
324 : !! Store MOs energies for ALMO smearing purpose
325 8 : nmo_of_frag = SIZE(mos_of_frag(imo)%eigenvalues)
326 : almo_scf_env%mo_energies(nb_eigenval_stored + 1:nb_eigenval_stored + nmo_of_frag, imo) &
327 272 : = mos_of_frag(imo)%eigenvalues(:)
328 : !! update stored energies offset. Assumes nmosets_of_frag == 1 (general smearing ALMO assumption)
329 8 : nb_eigenval_stored = nb_eigenval_stored + nmo_of_frag
330 : END IF
331 : END IF !! ALMO
332 :
333 : ! the matrices have been allocated already - copy the results there
334 : CALL dbcsr_create(mscfg_env%mos_of_frag(ifrag, imo), &
335 : template=mos_of_frag(imo)%mo_coeff_b, &
336 32 : matrix_type=dbcsr_type_no_symmetry)
337 : CALL dbcsr_copy(mscfg_env%mos_of_frag(ifrag, imo), &
338 64 : mos_of_frag(imo)%mo_coeff_b)
339 : END DO
340 : !
341 : ! Clean up
342 : !
343 32 : NULLIFY (qs_energy)
344 32 : CALL qs_env_release(qs_env_loc)
345 32 : DEALLOCATE (qs_env_loc)
346 32 : DEALLOCATE (atom_index)
347 74 : DEALLOCATE (atom_type)
348 :
349 : END DO
350 :
351 10 : CALL section_vals_val_set(dft_section, "CHARGE", i_val=global_charge)
352 10 : CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=global_multpl)
353 10 : CALL section_vals_val_set(qs_section, "ALMO_SCF", l_val=global_almo_scf_keyword)
354 :
355 10 : CALL timestop(handle)
356 :
357 10 : END SUBROUTINE calcs_on_isolated_molecules
358 :
359 : ! **************************************************************************************************
360 : !> \brief Print info about fragment
361 : !> \param atom_index ...
362 : !> \param atom_type ...
363 : !> \param frag ...
364 : !> \param nfrags ...
365 : !> \param charge ...
366 : !> \param multpl ...
367 : !> \par History
368 : !> 07.2005 created as a part of BSSE calculations [tlaino]
369 : !> 10.2014 adapted to ALMO guess calculations [Rustam Z Khaliullin]
370 : !> \author Rustam Z Khaliullin
371 : ! **************************************************************************************************
372 32 : SUBROUTINE print_frag_info(atom_index, atom_type, frag, nfrags, charge, &
373 : multpl)
374 :
375 : INTEGER, DIMENSION(:), POINTER :: atom_index
376 : CHARACTER(len=default_string_length), &
377 : DIMENSION(:), POINTER :: atom_type
378 : INTEGER, INTENT(IN) :: frag, nfrags, charge, multpl
379 :
380 : CHARACTER(len=11) :: charI
381 : INTEGER :: i, iw
382 : TYPE(cp_logger_type), POINTER :: logger
383 :
384 32 : NULLIFY (logger)
385 32 : logger => cp_get_default_logger()
386 32 : IF (logger%para_env%is_source()) THEN
387 16 : iw = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
388 : ELSE
389 : iw = -1
390 : END IF
391 :
392 16 : IF (iw > 0) THEN
393 :
394 16 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
395 16 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
396 : WRITE (UNIT=iw, FMT="(T2,A,T5,A,T25,A,T40,I11,T53,A,T67,I11,T80,A)") &
397 16 : "-", "MOLECULAR GUESS:", "FRAGMENT", frag, "OUT OF", nfrags, "-"
398 16 : WRITE (UNIT=iw, FMT="(T2,A,T25,A,T40,I11,T53,A,T67,I11,T80,A)") "-", "CHARGE", charge, "MULTIPLICITY", &
399 32 : multpl, "-"
400 16 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
401 16 : WRITE (UNIT=iw, FMT="(T2,A,T25,A,T53,A,T80,A)") "-", "ATOM INDEX", "ATOM NAME", "-"
402 16 : WRITE (UNIT=iw, FMT="(T2,A,T25,A,T53,A,T80,A)") "-", "----------", "---------", "-"
403 88 : DO i = 1, SIZE(atom_index)
404 72 : WRITE (charI, '(I11)') atom_index(i)
405 88 : WRITE (UNIT=iw, FMT="(T2,A,T25,A,T53,A,T80,A)") "-", ADJUSTL(charI), TRIM(atom_type(i)), "-"
406 : END DO
407 16 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
408 : END IF
409 :
410 32 : END SUBROUTINE print_frag_info
411 :
412 : ! **************************************************************************************************
413 : !> \brief Is the loop over molecules requested?
414 : !> \param force_env ...
415 : !> \return ...
416 : !> \par History
417 : !> 10.2014 created [Rustam Z. Khaliullin]
418 : !> \author Rustam Z. Khaliullin
419 : ! **************************************************************************************************
420 10312 : FUNCTION do_mol_loop(force_env)
421 :
422 : TYPE(force_env_type), POINTER :: force_env
423 : LOGICAL :: do_mol_loop
424 :
425 : INTEGER :: almo_guess_type, frz_term_type, &
426 : method_name_id, scf_guess_type
427 : LOGICAL :: almo_scf_is_on, is_crystal, is_fast_dirty
428 : TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
429 : TYPE(qs_environment_type), POINTER :: qs_env
430 : TYPE(section_vals_type), POINTER :: force_env_section, subsection
431 :
432 5156 : do_mol_loop = .FALSE.
433 : ! What kind of options are we using in the loop ?
434 5156 : is_fast_dirty = .TRUE.
435 5156 : is_crystal = .FALSE.
436 5156 : almo_scf_is_on = .FALSE.
437 :
438 5156 : NULLIFY (qs_env, mscfg_env, force_env_section, subsection)
439 5156 : CALL force_env_get(force_env, force_env_section=force_env_section)
440 5156 : CALL section_vals_val_get(force_env_section, "METHOD", i_val=method_name_id)
441 :
442 5156 : IF (method_name_id == do_qs) THEN
443 :
444 4472 : CALL force_env_get(force_env, qs_env=qs_env)
445 4472 : CPASSERT(ASSOCIATED(qs_env))
446 :
447 4472 : CALL get_qs_env(qs_env, mscfg_env=mscfg_env)
448 4472 : CPASSERT(ASSOCIATED(mscfg_env))
449 :
450 : !!!! RZK-warning: All decisions are based on the values of input keywords
451 : !!!! The real danger is that many of these keywords might not be even
452 : !!!! in control of the job. They might be simply present in the input
453 : !!!! This section must be re-written more accurately
454 :
455 : ! check ALMO SCF guess option
456 4472 : NULLIFY (subsection)
457 4472 : subsection => section_vals_get_subs_vals(force_env_section, "DFT%ALMO_SCF")
458 4472 : CALL section_vals_val_get(subsection, "ALMO_SCF_GUESS", i_val=almo_guess_type)
459 : ! check whether ALMO SCF is on
460 4472 : NULLIFY (subsection)
461 4472 : subsection => section_vals_get_subs_vals(force_env_section, "DFT%QS")
462 4472 : CALL section_vals_val_get(subsection, "ALMO_SCF", l_val=almo_scf_is_on)
463 :
464 : ! check SCF guess option
465 4472 : NULLIFY (subsection)
466 4472 : subsection => section_vals_get_subs_vals(force_env_section, "DFT%SCF")
467 4472 : CALL section_vals_val_get(subsection, "SCF_GUESS", i_val=scf_guess_type)
468 :
469 : ! check ALMO EDA options
470 4472 : NULLIFY (subsection)
471 : !!!LATER subsection => section_vals_get_subs_vals(force_env_section,"DFT%ALMO_SCF%ALMO_DA")
472 : !!!LATER CALL section_vals_val_get(subsection,"FRZ_TERM",i_val=frz_term_type)
473 4472 : frz_term_type = almo_frz_none
474 :
475 : ! Are we doing the loop ?
476 : IF (scf_guess_type == molecular_guess .OR. & ! SCF guess is molecular
477 4472 : (almo_guess_type == molecular_guess .AND. almo_scf_is_on) .OR. & ! ALMO SCF guess is molecular
478 : frz_term_type /= almo_frz_none) THEN ! ALMO FRZ term is requested
479 :
480 10 : do_mol_loop = .TRUE.
481 :
482 : ! If we are calculating molecular guess it is OK to do fast and dirty loop
483 : ! It is NOT ok to be sloppy with ALMO EDA calculations of the FRZ term
484 : IF (frz_term_type /= almo_frz_none) THEN
485 : is_fast_dirty = .FALSE.
486 : IF (frz_term_type == almo_frz_crystal) THEN
487 : is_crystal = .TRUE.
488 : END IF
489 : END IF
490 :
491 : END IF
492 :
493 4472 : mscfg_env%is_fast_dirty = is_fast_dirty
494 4472 : mscfg_env%is_crystal = is_crystal
495 :
496 : END IF
497 :
498 : RETURN
499 :
500 : END FUNCTION do_mol_loop
501 :
502 : END MODULE mscfg_methods
503 :
|
