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input_cp2k_almo.F
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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!> \brief input for the ALMO SCF section
10!> \author Rustam Khaliullin
11! **************************************************************************************************
12MODULE input_cp2k_almo
13 USE bibliography, ONLY: khaliullin2007,&
14 khaliullin2008,&
15 khaliullin2013,&
16 scheiber2018
17 USE cp_output_handling, ONLY: cp_print_key_section_create,&
18 low_print_level
19 USE input_constants, ONLY: &
20 almo_deloc_none, almo_deloc_scf, almo_deloc_x, almo_deloc_x_then_scf, &
21 almo_deloc_xalmo_1diag, almo_deloc_xalmo_scf, almo_deloc_xalmo_x, almo_frz_crystal, &
22 almo_frz_none, almo_scf_diag, almo_scf_pcg, almo_scf_skip, almo_scf_trustr, atomic_guess, &
23 cg_dai_yuan, cg_fletcher, cg_fletcher_reeves, cg_hager_zhang, cg_hestenes_stiefel, &
24 cg_liu_storey, cg_polak_ribiere, cg_zero, molecular_guess, op_loc_berry, op_loc_pipek, &
25 optimizer_diis, optimizer_lin_eq_pcg, optimizer_pcg, optimizer_trustr, &
26 spd_inversion_dense_cholesky, spd_inversion_ls_hotelling, spd_inversion_ls_taylor, &
27 trustr_cauchy, trustr_dogleg, trustr_steihaug, xalmo_prec_domain, xalmo_prec_full, &
28 xalmo_prec_zero, xalmo_trial_r0_out, xalmo_trial_simplex
29 USE input_keyword_types, ONLY: keyword_create,&
30 keyword_release,&
31 keyword_type
32 USE input_section_types, ONLY: section_add_keyword,&
33 section_add_subsection,&
34 section_create,&
35 section_release,&
36 section_type
37 USE kinds, ONLY: dp
38 USE string_utilities, ONLY: s2a
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42 PRIVATE
43
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_almo'
45
46 INTEGER, PARAMETER, PRIVATE :: optimizer_block_diagonal_diis = 1
47 INTEGER, PARAMETER, PRIVATE :: optimizer_block_diagonal_pcg = 2
48 INTEGER, PARAMETER, PRIVATE :: optimizer_xalmo_pcg = 3
49 INTEGER, PARAMETER, PRIVATE :: optimizer_xalmo_trustr = 4
50 INTEGER, PARAMETER, PRIVATE :: optimizer_newton_pcg_solver = 5
51 INTEGER, PARAMETER, PRIVATE :: optimizer_nlmo_pcg = 6
52 INTEGER, PARAMETER, PRIVATE :: optimizer_block_diagonal_trustr = 7
53
54 PUBLIC :: create_almo_scf_section
55
56CONTAINS
57
58! **************************************************************************************************
59!> \brief create the almo scf section
60!> \param section ...
61!> \par History
62!> 2011.05 created [Rustam Z Khaliullin]
63!> \author Rustam Z Khaliullin
64! **************************************************************************************************
65 SUBROUTINE create_almo_scf_section(section)
66 TYPE(section_type), POINTER :: section
67
68 TYPE(keyword_type), POINTER :: keyword
69 TYPE(section_type), POINTER :: subsection
70
71 cpassert(.NOT. ASSOCIATED(section))
72 CALL section_create(section, __location__, name="ALMO_SCF", &
73 description="Settings for a class of efficient linear scaling methods based "// &
74 "on absolutely localized orbitals"// &
75 " (ALMOs). ALMO methods are currently restricted to closed-shell molecular systems.", &
76 n_keywords=10, n_subsections=6, repeats=.false., &
77 citations=[khaliullin2013, scheiber2018])
78
79 NULLIFY (keyword)
80
81 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
82 description="Threshold for the matrix sparsity filter", &
83 usage="EPS_FILTER 1.e-6", default_r_val=1.e-7_dp)
84 CALL section_add_keyword(section, keyword)
85 CALL keyword_release(keyword)
86
87 CALL keyword_create(keyword, __location__, name="ALMO_SCF_GUESS", &
88 description="The method to generate initial ALMOs.", &
89 usage="ALMO_SCF_GUESS MOLECULAR", &
90 default_i_val=atomic_guess, &
91 enum_c_vals=s2a("MOLECULAR", "ATOMIC"), &
92 enum_desc=s2a("SCF calculations on single molecules controlled by the regular SCF "// &
93 "keywords outside ALMO options. This kind of calculation is expensive "// &
94 "and only recommended if ALMO SCF does not converge from the ATOMIC guess.", &
95 "Superposition of atomic densities."), &
96 enum_i_vals=[molecular_guess, atomic_guess])
97 CALL section_add_keyword(section, keyword)
98 CALL keyword_release(keyword)
99
100 CALL keyword_create(keyword, __location__, name="MO_OVERLAP_INV_ALG", &
101 description="Algorithm to invert MO overlap matrix.", &
102 usage="MO_OVERLAP_INV_ALG LS_HOTELLING", &
103 default_i_val=spd_inversion_ls_hotelling, &
104 enum_c_vals=s2a("LS_HOTELLING", "LS_TAYLOR", "DENSE_CHOLESKY"), &
105 enum_desc=s2a("Linear scaling iterative Hotelling algorithm. Fast for large sparse matrices.", &
106 "Linear scaling algorithm based on Taylor expansion of (A+B)^(-1).", &
107 "Stable but dense Cholesky algorithm. Cubically scaling."), &
108 enum_i_vals=[spd_inversion_ls_hotelling, spd_inversion_ls_taylor, spd_inversion_dense_cholesky])
109 CALL section_add_keyword(section, keyword)
110 CALL keyword_release(keyword)
111
112 !CALL keyword_create(keyword, __LOCATION__, name="STOP_SCF_EARLY",&
113 ! description="Stops SCF using EPS_ERROR_EARLY or MAX_ITER_EARLY", &
114 ! usage="STOP_SCF_EARLY .TRUE.", default_l_val=.FALSE.,&
115 ! lone_keyword_l_val=.TRUE.)
116 !CALL section_add_keyword(section,keyword)
117 !CALL keyword_release(keyword)
118
119 CALL keyword_create(keyword, __location__, name="ALMO_EXTRAPOLATION_ORDER", &
120 description="Number of previous states used for the ASPC extrapolation of the ALMO "// &
121 "initial guess. 0 implies that the guess is given by ALMO_SCF_GUESS at each step.", &
122 usage="ALMO_EXTRAPOLATION_ORDER 3", default_i_val=3)
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, name="XALMO_EXTRAPOLATION_ORDER", &
127 description="Number of previous states used for the ASPC extrapolation of the initial guess "// &
128 "for the delocalization correction.", &
129 usage="XALMO_EXTRAPOLATION_ORDER 1", default_i_val=0)
130 CALL section_add_keyword(section, keyword)
131 CALL keyword_release(keyword)
132
133 CALL keyword_create(keyword, __location__, name="ALMO_ALGORITHM", &
134 description="Specifies the algorithm to update block-diagonal ALMOs during the SCF procedure.", &
135 usage="ALMO_ALGORITHM DIAG", &
136 default_i_val=almo_scf_diag, &
137 !enum_c_vals=s2a("DIAG", "DM_SIGN","PCG"),&
138 enum_c_vals=s2a("DIAG", "PCG", "TRUST_REGION", "SKIP"), &
139 enum_desc=s2a("DIIS-accelerated diagonalization controlled by ALMO_OPTIMIZER_DIIS. "// &
140 "Recommended for large systems containing small fragments.", &
141 !"Update the density matrix using linear scaling routines. "//&
142 !"Recommended if large fragments are present.",&
143 "Energy minimization with a PCG algorithm controlled by ALMO_OPTIMIZER_PCG.", &
144 "Trust-region optimizer is recommended if PCG has difficulty converging. "// &
145 "It is controlled by ALMO_OPTIMIZER_TRUSTR", &
146 "Skip optimization of block-diagonal ALMOs."), &
147 !enum_i_vals=(/almo_scf_diag,almo_scf_dm_sign,almo_scf_pcg/),&
148 enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr, almo_scf_skip])
149 CALL section_add_keyword(section, keyword)
150 CALL keyword_release(keyword)
151
152 CALL keyword_create(keyword, __location__, name="XALMO_ALGORITHM", &
153 description="Specifies the algorithm to update ALMOs on eXtended domains (XALMOs).", &
154 usage="XALMO_ALGORITHM TRUST_REGION", &
155 default_i_val=almo_scf_pcg, &
156 enum_c_vals=s2a("DIAG", "PCG", "TRUST_REGION"), &
157 enum_desc=s2a("DIIS-accelerated diagonalization.", &
158 "PCG algorithm controlled by XALMO_OPTIMIZER_PCG.", &
159 "Trust-region optimizer controlled by XALMO_OPTIMIZER_TRUSTR"), &
160 enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr])
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, name="XALMO_TRIAL_WF", &
165 description="Determines the form of the trial XALMOs.", &
166 usage="XALMO_TRIAL_WF SIMPLE", &
167 default_i_val=xalmo_trial_r0_out, &
168 enum_c_vals=s2a("SIMPLE", "PROJECT_R0_OUT"), &
169 enum_desc=s2a("Straightforward AO-basis expansion.", &
170 "Block-diagonal ALMOs plus the XALMO term projected onto the unoccupied "// &
171 "ALMO-subspace."), &
172 enum_i_vals=[xalmo_trial_simplex, xalmo_trial_r0_out])
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175
176 CALL keyword_create( &
177 keyword, __location__, name="DELOCALIZE_METHOD", &
178 description="Methods to reintroduce electron delocalization, which is excluded "// &
179 "with the block-diagonal ALMO reference. Electron delocalization can "// &
180 "be computed using either fully delocalized MOs or spatially restricted "// &
181 "ALMOs (called eXtended ALMOs or XALMOs). All methods below use either a PCG or trust-region "// &
182 "optimizers controlled by XALMO_OPTIMIZER_* subsections. The only exception is "// &
183 "the non-iterative XALMO_1DIAG.", &
184 usage="DELOCALIZE_METHOD XALMO_X", &
185 default_i_val=almo_deloc_xalmo_x, &
186 enum_c_vals=s2a("NONE", "XALMO_1DIAG", "XALMO_X", "XALMO_SCF", "FULL_X", "FULL_SCF", "FULL_X_THEN_SCF"), &
187 enum_desc=s2a("Neglect electron delocalization", &
188 "Correction based on one diagonalization of the spatially projected Hamiltonian (XALMO)", &
189 "Single excitation correction (no Hamiltonian re-build) with spatial restrictions (XALMO)", &
190 "Self-consistent treatment of delocalization with spatial restrictions (XALMO)", &
191 "Single excitation correction (no Hamiltonian re-build) without spatial restrictions", &
192 "Self-consistent treatment of delocalization without spatial restrictions", &
193 "Single excitation correction followed by full SCF procedure, both without spatial restrictions"), &
194 enum_i_vals=[almo_deloc_none, almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf, &
195 almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf])
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="XALMO_R_CUTOFF_FACTOR", &
200 description="Controls the localization radius of XALMOs: "// &
201 !"r0 = r0_factor*(radius(at1)+radius(at2)) + r0_shift",&
202 "R_cutoff = XALMO_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))", &
203 usage="XALMO_R_CUTOFF_FACTOR 1.6", default_r_val=1.50_dp)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create(keyword, __location__, name="RETURN_ORTHOGONALIZED_MOS", &
208 description="Orthogonalize final ALMOs before they are returned "// &
209 "to Quickstep (i.e. for calculation of properties)", &
210 usage="RETURN_ORTHOGONALIZED_MOS .TRUE.", default_l_val=.true., &
211 lone_keyword_l_val=.true.)
212 CALL section_add_keyword(section, keyword)
213 CALL keyword_release(keyword)
214
215 CALL keyword_create(keyword, __location__, name="CONSTRUCT_NLMOS", &
216 description="Turns on post-SCF construction of NLMOs", &
217 usage="CONSTRUCT_NLMOS .TRUE.", default_l_val=.false.)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 !CALL keyword_create(keyword, __LOCATION__, name="DOMAIN_LAYOUT_MOS",&
222 ! description="Each electron in the system is constrained to its own delocalization domain."//&
223 ! " This keyword creates groups of electrons that share the same domain.",&
224 ! usage="DOMAIN_LAYOUT_MOS MOLECULAR",&
225 ! default_i_val=almo_domain_layout_molecular,&
226 ! enum_c_vals=s2a( "ORBITAL", "ATOMIC", "MOLECULAR"),&
227 ! enum_desc=s2a("Each electron can have its own delocalization domain",&
228 ! "All electrons of an atom are delocalized over the same domain",&
229 ! "All electrons of a molecule are delocalized over the same domain."//&
230 ! " This is the only implemented option"),&
231 ! enum_i_vals=(/almo_domain_layout_orbital,almo_domain_layout_atomic,almo_domain_layout_molecular/))
232 !CALL section_add_keyword(section,keyword)
233 !CALL keyword_release(keyword)
234
235 !CALL keyword_create(keyword, __LOCATION__, name="DOMAIN_LAYOUT_AOS",&
236 ! description="Atomic orbitals or groups of atomic orbitals represent domains over which electrons "//&
237 ! "can be delocalized. This keyword imposes constraints on the structure of domains",&
238 ! usage="DOMAIN_LAYOUT_MOS MOLECULAR",&
239 ! default_i_val=almo_domain_layout_molecular,&
240 ! enum_c_vals=s2a("ATOMIC", "MOLECULAR"),&
241 ! enum_desc=s2a("Atomic blocks represent domains. That is, if a basis function on an atom is in"//&
242 ! " domain A then all basis functions on this atom are in domain A.",&
243 ! "Molecular subsets represent domains. That is, if a basis function on a molecule is"//&
244 ! " in domain A then all basis functions on this molecule are in domain A. "//&
245 ! "This is the only implemented option"),&
246 ! enum_i_vals=(/almo_domain_layout_atomic,almo_domain_layout_molecular/))
247 !CALL section_add_keyword(section,keyword)
248 !CALL keyword_release(keyword)
249
250 !CALL keyword_create(keyword, __LOCATION__, name="MATRIX_CLUSTERING_MOS",&
251 ! description="Blocks of matrices in the MO basis set are distributed for parallel computations. "//&
252 ! "This keywords specifies the type of matrix blocks.",&
253 ! usage="MATRIX_CLUSTERING_MOS MOLECULAR",&
254 ! default_i_val=almo_mat_distr_molecular,&
255 ! enum_c_vals=s2a("ATOMIC", "MOLECULAR"),&
256 ! enum_desc=s2a("Not recommended. ZZZ Maybe used for the PAO-based methods in the future",&
257 ! "All molecular orbitals of a molecule belong to the same block."),&
258 ! enum_i_vals=(/almo_mat_distr_atomic,almo_mat_distr_molecular/))
259 !CALL section_add_keyword(section,keyword)
260 !CALL keyword_release(keyword)
261
262 !CALL keyword_create(keyword, __LOCATION__, name="MATRIX_CLUSTERING_AOS",&
263 ! description="Blocks of matrices in the AO basis set are distributed for parallel computations."//&
264 ! " This keywords specifies the type of matrix blocks.",&
265 ! usage="MATRIX_CLUSTERING_AOS MOLECULAR",&
266 ! default_i_val=almo_mat_distr_molecular,&
267 ! enum_c_vals=s2a("ATOMIC", "MOLECULAR"),&
268 ! enum_desc=s2a("All atomic orbitals of an atom belong to the "//&
269 ! "same block. Use only if there are very large molecules in the system. "//&
270 ! "ZZZ Maybe used for the PAO-based methods in the future",&
271 ! "All atomic orbitals of a molecule belong to the same block."),&
272 ! enum_i_vals=(/almo_mat_distr_atomic,almo_mat_distr_molecular/))
273 !CALL section_add_keyword(section,keyword)
274 !CALL keyword_release(keyword)
275
276 !CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE",&
277 ! description="Determines the type of ALMO constraints",&
278 ! usage="CONSTRAINT_TYPE BLOCK_DIAGONAL",&
279 ! default_i_val=almo_constraint_block_diagonal,&
280 ! enum_c_vals=s2a("BLOCK_DIAGONAL", "DISTANCE", "AO_OVERLAP"),&
281 ! enum_desc=s2a("MO coefficient matrix is block-diagonal",&
282 ! "MO coefficients are quenched according to the distance criterion",&
283 ! "MO coefficients are quenched according to the AO overlap criterion"),&
284 ! enum_i_vals=(/almo_constraint_block_diagonal,almo_constraint_distance,&
285 ! almo_constraint_ao_overlap/))
286 !CALL section_add_keyword(section,keyword)
287 !CALL keyword_release(keyword)
288
289 !CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_RADIUS_TYPE",&
290 ! description="Determines the type of atomic radii used for imposing the ALMO constraints",&
291 ! usage="QUENCHER_RADIUS_TYPE VDW",&
292 ! default_i_val=do_bondparm_vdw,&
293 ! enum_c_vals=s2a("COVALENT", "VDW"),&
294 ! enum_desc=s2a("Covalent atomic radii",&
295 ! "Van der Waals atomic radii"),&
296 ! enum_i_vals=(/do_bondparm_covalent,do_bondparm_vdw/))
297 !CALL section_add_keyword(section,keyword)
298 !CALL keyword_release(keyword)
299
300 !CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_R0_FACTOR",&
301 ! description="Parameter to calculate the inner soft cutoff radius: "//&
302 ! !"r0 = r0_factor*(radius(at1)+radius(at2)) + r0_shift",&
303 ! "r0 = r0_factor*(radius(at1)+radius(at2))",&
304 ! usage="QUENCHER_R0_FACTOR 1.05", default_r_val=1.05_dp)
305 !CALL section_add_keyword(section,keyword)
306 !CALL keyword_release(keyword)
307
308 !!CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_R0_SHIFT",&
309 !! description="Parameter to calculate the inner soft cutoff radius (in Angstrom): "//&
310 !! "r0 = r0_factor*(radius(at1)+radius(at2)) + r0_shift",&
311 !! usage="QUENCHER_R0_SHIFT 0.0", default_r_val=0.0_dp)
312 !!
313 !!CALL section_add_keyword(section,keyword)
314 !!CALL keyword_release(keyword)
315
316 !CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_R1_FACTOR",&
317 ! description="Parameter to calculate the outer soft cutoff radius: "//&
318 ! !"r1 = r1_factor*(radius(at1)+radius(at2)) + r1_shift",&
319 ! "r1 = r1_factor*(radius(at1)+radius(at2))",&
320 ! usage="QUENCHER_R1_FACTOR 1.55", default_r_val=1.55_dp)
321 !CALL section_add_keyword(section,keyword)
322 !CALL keyword_release(keyword)
323
324 !!CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_R1_SHIFT",&
325 !! description="Parameter to calculate the outer soft cutoff radius (in Angstrom): "//&
326 !! "r1 = r1_factor*(radius(at1)+radius(at2)) + r1_shift",&
327 !! usage="QUENCHER_R1_SHIFT 0.0", default_r_val=0.0_dp)
328 !!
329 !!CALL section_add_keyword(section,keyword)
330 !!CALL keyword_release(keyword)
331
332 !CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_AO_OVERLAP_0",&
333 ! description="Overlap value of the inner soft cutoff",&
334 ! usage="QUENCHER_AO_OVERLAP_0 1.0E-4", default_r_val=1.0E-4_dp)
335 !CALL section_add_keyword(section,keyword)
336 !CALL keyword_release(keyword)
337
338 !CALL keyword_create(keyword, __LOCATION__, name="QUENCHER_AO_OVERLAP_1",&
339 ! description="Overlap value of the outer soft cutoff",&
340 ! usage="QUENCHER_AO_OVERLAP_1 1.0E-6", default_r_val=1.0E-6_dp)
341 !CALL section_add_keyword(section,keyword)
342 !CALL keyword_release(keyword)
343
344 !CALL keyword_create(keyword, __LOCATION__, name="ENVELOPE_AMPLITUDE",&
345 ! description="Defines an upper bound on the maximum norm of the MO coefficients",&
346 ! usage="ENVELOPE_AMPLITUDE 1.0", default_r_val=1.0_dp)
347 !CALL section_add_keyword(section,keyword)
348 !CALL keyword_release(keyword)
349
350 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_TENSOR_TYPE",&
351 ! description="Tensor properties of occupied and virtual indices",&
352 ! usage="DELOC_CAYLEY_TENSOR_TYPE ORTHOGONAL",&
353 ! default_i_val=tensor_orthogonal,&
354 ! enum_c_vals=s2a("ORTHOGONAL", "BIORTHOGONAL"),&
355 ! enum_desc=s2a("Orthogonalize both occupied and virtual orbitals",&
356 ! "Contravariant virtual (MOs or AOs) and covariant occupied orbitals"),&
357 ! enum_i_vals=(/tensor_orthogonal,tensor_up_down/))
358 !CALL section_add_keyword(section,keyword)
359 !CALL keyword_release(keyword)
360
361 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_CONJUGATOR",&
362 ! description="Various methods to compute step directions in the CG algorithm",&
363 ! usage="DELOC_CAYLEY_CONJUGATOR POLAK_RIBIERE",&
364 ! default_i_val=cg_hager_zhang,&
365 ! enum_c_vals=s2a("ZERO", "POLAK_RIBIERE", "FLETCHER_REEVES",&
366 ! "HESTENES_STIEFEL", "FLETCHER", "LIU_STOREY", "DAI_YUAN","HAGER_ZHANG"),&
367 ! enum_desc=s2a("Steepest descent","Polak and Ribiere",&
368 ! "Fletcher and Reeves","Hestenes and Stiefel",&
369 ! "Fletcher (Conjugate descent)","Liu and Storey",&
370 ! "Dai and Yuan","Hager and Zhang"),&
371 ! enum_i_vals=(/cg_zero,cg_polak_ribiere,cg_fletcher_reeves,&
372 ! cg_hestenes_stiefel,cg_fletcher,cg_liu_storey,&
373 ! cg_dai_yuan,cg_hager_zhang/))
374 !CALL section_add_keyword(section,keyword)
375 !CALL keyword_release(keyword)
376
377 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_MAX_ITER",&
378 ! description="Maximum number of CG iterations to solve Ricatti equations",&
379 ! usage="DELOC_CAYLEY_MAX_ITER 100",default_i_val=50)
380 !CALL section_add_keyword(section,keyword)
381 !CALL keyword_release(keyword)
382
383 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_EPS_CONVERGENCE",&
384 ! description="Convergence criterion of the CG algorithm",&
385 ! usage="DELOC_CAYLEY_EPS_CONVERGENCE 1.e-6", default_r_val=1.e-7_dp)
386 !CALL section_add_keyword(section,keyword)
387 !CALL keyword_release(keyword)
388
389 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_VIR_PRECOND",&
390 ! description="Use preconditioner for the virtual subspace",&
391 ! usage="DELOC_CAYLEY_VIR_PRECOND .TRUE.", default_l_val=.TRUE.,&
392 ! lone_keyword_l_val=.TRUE.)
393 !CALL section_add_keyword(section,keyword)
394 !CALL keyword_release(keyword)
395
396 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_OCC_PRECOND",&
397 ! description="Use preconditioner for the occupied subspace",&
398 ! usage="DELOC_CAYLEY_OCC_PRECOND .TRUE.", default_l_val=.TRUE.,&
399 ! lone_keyword_l_val=.TRUE.)
400 !CALL section_add_keyword(section,keyword)
401 !CALL keyword_release(keyword)
402
403 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_TRUNCATE_VIRTUALS",&
404 ! description="Truncation of the virtual subspace",&
405 ! usage="DELOC_TRUNCATE_VIRTUALS MINIMAL",&
406 ! default_i_val=virt_full,&
407 ! enum_c_vals=s2a("FULL", "MINIMAL","OCC_SIZE", "EXACT_NUMBER_PER_DOMAIN"),&
408 ! enum_desc=s2a("Keep all virtual orbitals","Retained virtuals "//&
409 ! "complement occupied orbitals to form the minimal basis set",&
410 ! "Number of virtuals is equal to the number of occupied orbitals",&
411 ! "Specify exact number of virtuals per domain with DELOC_VIRT_PER_DOMAIN"),&
412 ! enum_i_vals=(/virt_full,virt_minimal,virt_occ_size,&
413 ! virt_number/))
414 !CALL section_add_keyword(section,keyword)
415 !CALL keyword_release(keyword)
416
417 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_VIRT_PER_DOMAIN",&
418 ! description="Number of virtual orbitals (per domain, atom or molecule) "//&
419 ! "retained to obtain the delocalization correction",&
420 ! usage="DELOC_VIRT_PER_DOMAIN",default_i_val=-1)
421 !CALL section_add_keyword(section,keyword)
422 !CALL keyword_release(keyword)
423
424 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_USE_OCC_ORBS",&
425 ! description="Use occupied orbitals (as opposed to density matrix) "//&
426 ! "to calculate correction for electron delocalization",&
427 ! usage="DELOC_USE_OCC_ORBS .TRUE.", default_l_val=.TRUE.,&
428 ! lone_keyword_l_val=.TRUE.)
429 !CALL section_add_keyword(section,keyword)
430 !CALL keyword_release(keyword)
431
432 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_USE_VIRT_ORBS",&
433 ! description="Use virtual orbitals (as opposed to the 1-P projector) "//&
434 ! "to calculate correction for electron delocalization. Works only if "//&
435 ! "DELOC_USE_OCC_ORBS is set to TRUE",&
436 ! usage="DELOC_CAYLEY_USE_VIRT_ORBS .TRUE.", default_l_val=.FALSE.,&
437 ! lone_keyword_l_val=.TRUE.)
438 !CALL section_add_keyword(section,keyword)
439 !CALL keyword_release(keyword)
440
441 !CALL keyword_create(keyword, __LOCATION__, name="DELOC_CAYLEY_LINEAR",&
442 ! description="Neglect the quadratic term in the Riccati equations. "//&
443 ! "Equivalent to the first order correction to the occupied orbitals "//&
444 ! "(second order correction to the energy)",&
445 ! usage="DELOC_CAYLEY_LINEAR .FALSE.", default_l_val=.FALSE.,&
446 ! lone_keyword_l_val=.TRUE.)
447 !CALL section_add_keyword(section,keyword)
448 !CALL keyword_release(keyword)
449
450 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_OUTER_MAX_ITER",&
451 ! description="Maximum number of outer loop iterations to optimize retained virtual orbitals",&
452 ! usage="OPT_K_OUTER_MAX_ITER 10",default_i_val=1)
453 !CALL section_add_keyword(section,keyword)
454 !CALL keyword_release(keyword)
455
456 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_MAX_ITER",&
457 ! description="Maximum number of iterations to optimize retained virtual orbitals",&
458 ! usage="OPT_K_MAX_ITER 100",default_i_val=100)
459 !CALL section_add_keyword(section,keyword)
460 !CALL keyword_release(keyword)
461
462 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_EPS_CONVERGENCE",&
463 ! description="Convergence criterion of the optimization algorithm",&
464 ! usage="OPT_K_EPS_CONVERGENCE 1.e-5", default_r_val=1.e-5_dp)
465 !CALL section_add_keyword(section,keyword)
466 !CALL keyword_release(keyword)
467
468 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_TRIAL_STEP_SIZE",&
469 ! description="Size of the trial step along the gradient",&
470 ! usage="OPT_K_TRIAL_STEP_SIZE 0.05", default_r_val=0.05_dp)
471 !CALL section_add_keyword(section,keyword)
472 !CALL keyword_release(keyword)
473
474 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_TRIAL_STEP_SIZE_MULTIPLIER",&
475 ! description="The trial step size is obtained by multiplying the optimal step size "//&
476 ! "from the previous iteration",&
477 ! usage="OPT_K_TRIAL_STEP_SIZE_multiplier 1.0", default_r_val=1.4_dp)
478 !CALL section_add_keyword(section,keyword)
479 !CALL keyword_release(keyword)
480
481 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_CONJ_ITER_START",&
482 ! description="Iteration for switching from the steepest descent algorithm "//&
483 ! "to conjugate gradient",&
484 ! usage="OPT_K_CONJ_ITER_START 5",default_i_val=0)
485 !CALL section_add_keyword(section,keyword)
486 !CALL keyword_release(keyword)
487
488 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_CONJ_ITER_FREQ_RESET",&
489 ! description="Reset frequency of the conjugate gradient direction",&
490 ! usage="OPT_K_CONJ_ITER_FREQ_RESET 20",default_i_val=1000000)
491 !CALL section_add_keyword(section,keyword)
492 !CALL keyword_release(keyword)
493
494 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_CONJUGATOR",&
495 ! description="Various methods to compute step directions in the CG algorithm",&
496 ! usage="OPT_K_CONJUGATOR POLAK_RIBIERE",&
497 ! default_i_val=cg_hager_zhang,&
498 ! enum_c_vals=s2a("ZERO", "POLAK_RIBIERE", "FLETCHER_REEVES",&
499 ! "HESTENES_STIEFEL", "FLETCHER", "LIU_STOREY", "DAI_YUAN","HAGER_ZHANG"),&
500 ! enum_desc=s2a("Steepest descent","Polak and Ribiere",&
501 ! "Fletcher and Reeves","Hestenes and Stiefel",&
502 ! "Fletcher (Conjugate descent)","Liu and Storey",&
503 ! "Dai and Yuan","Hager and Zhang"),&
504 ! enum_i_vals=(/cg_zero,cg_polak_ribiere,cg_fletcher_reeves,&
505 ! cg_hestenes_stiefel,cg_fletcher,cg_liu_storey,&
506 ! cg_dai_yuan,cg_hager_zhang/))
507 !CALL section_add_keyword(section,keyword)
508 !CALL keyword_release(keyword)
509
510 !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_PREC_ITER_START",&
511 ! description="Start using the preconditioner (approximate preconditioners "//&
512 ! "might not be valid on early iterations)",&
513 ! usage="OPT_K_PREC_ITER_START 2",default_i_val=0)
514 !CALL section_add_keyword(section,keyword)
515 !CALL keyword_release(keyword)
516
517 NULLIFY (subsection)
518 CALL create_almo_fragment_section(subsection)
519 CALL section_add_subsection(section, subsection)
520 CALL section_release(subsection)
521
522 NULLIFY (subsection)
523 CALL create_optimizer_section(subsection, optimizer_block_diagonal_diis)
524 CALL section_add_subsection(section, subsection)
525 CALL section_release(subsection)
526
527 NULLIFY (subsection)
528 CALL create_optimizer_section(subsection, optimizer_block_diagonal_pcg)
529 CALL section_add_subsection(section, subsection)
530 CALL section_release(subsection)
531
532 NULLIFY (subsection)
533 CALL create_optimizer_section(subsection, optimizer_block_diagonal_trustr)
534 CALL section_add_subsection(section, subsection)
535 CALL section_release(subsection)
536
537 NULLIFY (subsection)
538 CALL create_optimizer_section(subsection, optimizer_xalmo_pcg)
539 CALL section_add_subsection(section, subsection)
540 CALL section_release(subsection)
541
542 NULLIFY (subsection)
543 CALL create_optimizer_section(subsection, optimizer_xalmo_trustr)
544 CALL section_add_subsection(section, subsection)
545 CALL section_release(subsection)
546
547 NULLIFY (subsection)
548 CALL create_optimizer_section(subsection, optimizer_nlmo_pcg)
549 CALL section_add_subsection(section, subsection)
550 CALL section_release(subsection)
551
552 NULLIFY (subsection)
553 CALL create_matrix_iterate_section(subsection)
554 CALL section_add_subsection(section, subsection)
555 CALL section_release(subsection)
556
557 NULLIFY (subsection)
558 CALL create_almo_analysis_section(subsection)
559 CALL section_add_subsection(section, subsection)
560 CALL section_release(subsection)
561
562 END SUBROUTINE create_almo_scf_section
563
564! **************************************************************************************************
565!> \brief The optimizer section is a collection of keywords that are similar
566!> to all optimization methods (e.g. target error, number of iterations)
567!> \param section ...
568!> \param optimizer_id allows to adapt the standard section for specific needs
569!> \par History
570!> 2012.03 created [Rustam Z Khaliullin]
571!> 2014.10 fully integrated [Rustam Z Khaliullin]
572!> \author Rustam Z Khaliullin
573! **************************************************************************************************
574 RECURSIVE SUBROUTINE create_optimizer_section(section, optimizer_id)
575
576 TYPE(section_type), POINTER :: section
577 INTEGER, INTENT(IN) :: optimizer_id
578
579 INTEGER :: optimizer_type
580 TYPE(keyword_type), POINTER :: keyword
581 TYPE(section_type), POINTER :: subsection
582
583 cpassert(.NOT. ASSOCIATED(section))
584 NULLIFY (section)
585
586 ! choose the name of the section
587 SELECT CASE (optimizer_id)
588 CASE (optimizer_block_diagonal_diis)
589 CALL section_create(section, __location__, name="ALMO_OPTIMIZER_DIIS", &
590 description="Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.", &
591 n_keywords=5, n_subsections=0, repeats=.false.)
592 optimizer_type = optimizer_diis
593 CASE (optimizer_block_diagonal_pcg)
594 CALL section_create(section, __location__, name="ALMO_OPTIMIZER_PCG", &
595 description="Controls the PCG optimization of block-diagonal ALMOs.", &
596 n_keywords=9, n_subsections=1, repeats=.false.)
597 optimizer_type = optimizer_pcg
598 CASE (optimizer_nlmo_pcg)
599 CALL section_create(section, __location__, name="NLMO_OPTIMIZER_PCG", &
600 description="Controls the PCG optimization of nonorthogonal localized MOs.", &
601 n_keywords=9, n_subsections=1, repeats=.false.)
602 optimizer_type = optimizer_pcg
603 NULLIFY (subsection)
604 CALL create_penalty_section(subsection)
605 CALL section_add_subsection(section, subsection)
606 CALL section_release(subsection)
607 CASE (optimizer_xalmo_pcg)
608 CALL section_create(section, __location__, name="XALMO_OPTIMIZER_PCG", &
609 description="Controls the PCG optimization of extended ALMOs.", &
610 n_keywords=10, n_subsections=2, repeats=.false.)
611 NULLIFY (subsection)
612 CALL create_optimizer_section(subsection, optimizer_newton_pcg_solver)
613 CALL section_add_subsection(section, subsection)
614 CALL section_release(subsection)
615 optimizer_type = optimizer_pcg
616 CASE (optimizer_xalmo_trustr)
617 CALL section_create(section, __location__, name="XALMO_OPTIMIZER_TRUSTR", &
618 description="Controls the trust-region optimization of extended ALMOs. "// &
619 "Trust radius is varied in the outer loop. Once the trust radius is "// &
620 "chosen (and fixed) the model function can be minized using various "// &
621 "approaches. Currently, an iterative conjugate-gradient approach is "// &
622 "used and controlled by the inner loop", &
623 n_keywords=10, n_subsections=0, repeats=.false.)
624 optimizer_type = optimizer_trustr
625 CASE (optimizer_block_diagonal_trustr)
626 CALL section_create(section, __location__, name="ALMO_OPTIMIZER_TRUSTR", &
627 description="Controls the trust-region optimization of block-diagonal ALMOs. "// &
628 "See XALMO_OPTIMIZER_TRUSTR section for brief explanations.", &
629 n_keywords=10, n_subsections=0, repeats=.false.)
630 optimizer_type = optimizer_trustr
631 CASE (optimizer_newton_pcg_solver)
632 CALL section_create(section, __location__, name="XALMO_NEWTON_PCG_SOLVER", &
633 description="Controls an iterative solver of the Newton-Raphson linear equation.", &
634 n_keywords=4, n_subsections=0, repeats=.false.)
635 optimizer_type = optimizer_lin_eq_pcg
636 CASE DEFAULT
637 cpabort("No default values allowed")
638 END SELECT
639
640 NULLIFY (keyword)
641
642 ! add common keywords
643 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
644 description="Maximum number of iterations", &
645 usage="MAX_ITER 100", default_i_val=20)
646 CALL section_add_keyword(section, keyword)
647 CALL keyword_release(keyword)
648
649 CALL keyword_create(keyword, __location__, name="EPS_ERROR", &
650 description="Target value of the MAX norm of the error", &
651 usage="EPS_ERROR 1.E-6", default_r_val=1.0e-5_dp)
652 CALL section_add_keyword(section, keyword)
653 CALL keyword_release(keyword)
654
655 ! add common keywords
656 CALL keyword_create(keyword, __location__, name="MAX_ITER_EARLY", &
657 description="Maximum number of iterations for truncated SCF "// &
658 "(e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.", &
659 usage="MAX_ITER_EARLY 5", default_i_val=-1)
660 CALL section_add_keyword(section, keyword)
661 CALL keyword_release(keyword)
662
663 CALL keyword_create(keyword, __location__, name="EPS_ERROR_EARLY", &
664 description="Target value of the MAX norm of the error for truncated SCF "// &
665 "(e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.", &
666 usage="EPS_ERROR_EARLY 1.E-2", default_r_val=-1.0_dp)
667 CALL section_add_keyword(section, keyword)
668 CALL keyword_release(keyword)
669
670 ! add keywords specific to each type
671 IF (optimizer_type == optimizer_diis) THEN
672
673 CALL keyword_create(keyword, __location__, name="N_DIIS", &
674 description="Number of error vectors to be used in the DIIS "// &
675 "optimization procedure", &
676 usage="N_DIIS 5", default_i_val=6)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 END IF
681
682 IF (optimizer_type == optimizer_pcg .OR. &
683 optimizer_type == optimizer_lin_eq_pcg .OR. &
684 optimizer_type == optimizer_trustr) THEN
685
686 CALL keyword_create(keyword, __location__, name="MAX_ITER_OUTER_LOOP", &
687 description="Maximum number of iterations in the outer loop. "// &
688 "Use the outer loop to update the preconditioner and reset the conjugator. "// &
689 "This can speed up convergence significantly.", &
690 usage="MAX_ITER_OUTER_LOOP 10", default_i_val=0)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="PRECONDITIONER", &
695 description="Select a preconditioner for the conjugate gradient optimization", &
696 usage="PRECONDITIONER DOMAIN", &
697 default_i_val=xalmo_prec_domain, &
698 enum_c_vals=s2a("NONE", "DEFAULT", "DOMAIN", "FULL"), &
699 enum_desc=s2a("Do not use preconditioner", &
700 "Same as DOMAIN preconditioner", &
701 "Invert preconditioner domain-by-domain."// &
702 " The main component of the linear scaling algorithm", &
703 "Solve linear equations step=-H.grad on the entire space"), &
704 enum_i_vals=[xalmo_prec_zero, xalmo_prec_domain, &
705 xalmo_prec_domain, xalmo_prec_full])
706 CALL section_add_keyword(section, keyword)
707 CALL keyword_release(keyword)
708
709 END IF
710
711 IF (optimizer_type == optimizer_pcg) THEN
712
713 CALL keyword_create(keyword, __location__, name="LIN_SEARCH_EPS_ERROR", &
714 description="Target value of the gradient norm during the linear search", &
715 usage="LIN_SEARCH_EPS_ERROR 1.E-2", default_r_val=1.0e-3_dp)
716 CALL section_add_keyword(section, keyword)
717 CALL keyword_release(keyword)
718
719 CALL keyword_create(keyword, __location__, name="LIN_SEARCH_STEP_SIZE_GUESS", &
720 description="The size of the first step in the linear search", &
721 usage="LIN_SEARCH_STEP_SIZE_GUESS 0.1", default_r_val=1.0_dp)
722 CALL section_add_keyword(section, keyword)
723 CALL keyword_release(keyword)
724
725 CALL keyword_create(keyword, __location__, name="PRECOND_FILTER_THRESHOLD", &
726 description="Select eigenvalues of the preconditioner "// &
727 "that are smaller than the threshold and project out the "// &
728 "corresponding eigenvectors from the gradient. No matter "// &
729 "how large the threshold is the maximum number of projected "// &
730 "eienvectors for a fragment equals to the number of occupied "// &
731 "orbitals of fragment's neighbors.", &
732 usage="PRECOND_FILTER_THRESHOLD 0.1", default_r_val=-1.0_dp)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 END IF
737
738 IF (optimizer_type == optimizer_pcg .OR. &
739 optimizer_type == optimizer_trustr) THEN
740
741 CALL keyword_create(keyword, __location__, name="CONJUGATOR", &
742 description="Various methods to compute step directions in the PCG optimization", &
743 usage="CONJUGATOR POLAK_RIBIERE", &
744 default_i_val=cg_hager_zhang, &
745 enum_c_vals=s2a("ZERO", "POLAK_RIBIERE", "FLETCHER_REEVES", &
746 "HESTENES_STIEFEL", "FLETCHER", "LIU_STOREY", "DAI_YUAN", "HAGER_ZHANG"), &
747 enum_desc=s2a("Steepest descent", "Polak and Ribiere", &
748 "Fletcher and Reeves", "Hestenes and Stiefel", &
749 "Fletcher (Conjugate descent)", "Liu and Storey", &
750 "Dai and Yuan", "Hager and Zhang"), &
751 enum_i_vals=[cg_zero, cg_polak_ribiere, cg_fletcher_reeves, &
752 cg_hestenes_stiefel, cg_fletcher, cg_liu_storey, &
753 cg_dai_yuan, cg_hager_zhang])
754 CALL section_add_keyword(section, keyword)
755 CALL keyword_release(keyword)
756
757 END IF
758
759 IF (optimizer_type == optimizer_trustr) THEN
760
761 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
762 description="Selects an algorithm to solve the fixed-radius subproblem", &
763 usage="ALGORITHM CG", &
764 default_i_val=trustr_cauchy, &
765 enum_c_vals=s2a("CG", "CAUCHY", "DOGLEG"), &
766 enum_desc=s2a("Steihaug's iterative CG algorithm that does not invert model Hessian", &
767 "Compute simple Cauchy point", &
768 "Dogleg optimizer"), &
769 enum_i_vals=[trustr_steihaug, trustr_cauchy, trustr_dogleg])
770 CALL section_add_keyword(section, keyword)
771 CALL keyword_release(keyword)
772
773 CALL keyword_create(keyword, __location__, name="ETA", &
774 description="Must be between 0.0 and 0.25. Rho value below which the "// &
775 "optimization of the model function is not accepted and the "// &
776 "optimization is restarted from the same point but decreased "// &
777 "trust radius. Rho is the ratio of the actual over predicted "// &
778 "change in the objective function", &
779 usage="ETA 0.1", default_r_val=0.25_dp)
780 CALL section_add_keyword(section, keyword)
781 CALL keyword_release(keyword)
782
783 CALL keyword_create(keyword, __location__, name="MODEL_GRAD_NORM_RATIO", &
784 description="Stop the fixed-trust-radius (inner) loop optimization "// &
785 "once the ratio of the current norm of the model gradient over the "// &
786 "initial norm drops below this threshold", &
787 usage="MODEL_GRAD_NORM_RATIO 1.E-2", default_r_val=0.01_dp)
788 CALL section_add_keyword(section, keyword)
789 CALL keyword_release(keyword)
790
791 CALL keyword_create(keyword, __location__, name="INITIAL_TRUST_RADIUS", &
792 description="Initial trust radius", &
793 usage="INITIAL_TRUST_RADIUS 0.1", default_r_val=0.1_dp)
794 CALL section_add_keyword(section, keyword)
795 CALL keyword_release(keyword)
796
797 CALL keyword_create(keyword, __location__, name="MAX_TRUST_RADIUS", &
798 description="Maximum allowed trust radius", &
799 usage="MAX_TRUST_RADIUS 1.0", default_r_val=2.0_dp)
800 CALL section_add_keyword(section, keyword)
801 CALL keyword_release(keyword)
802
803 END IF
804
805 END SUBROUTINE create_optimizer_section
806
807! **************************************************************************************************
808!> \brief The section controls iterative matrix operations like SQRT or inverse
809!> \param section ...
810!> \par History
811!> 2017.05 created [Rustam Z Khaliullin]
812!> \author Rustam Z Khaliullin
813! **************************************************************************************************
814 SUBROUTINE create_matrix_iterate_section(section)
815
816 TYPE(section_type), POINTER :: section
817
818 TYPE(keyword_type), POINTER :: keyword
819
820 cpassert(.NOT. ASSOCIATED(section))
821 NULLIFY (section)
822
823 CALL section_create(section, __location__, name="MATRIX_ITERATE", &
824 description="Controls linear scaling iterative procedure on matrices: inversion, sqrti, etc. "// &
825 "High-order Lanczos accelerates convergence provided it can estimate the eigenspectrum correctly.", &
826 n_keywords=4, n_subsections=0, repeats=.false.)
827
828 NULLIFY (keyword)
829
830 CALL keyword_create(keyword, __location__, name="EPS_TARGET_FACTOR", &
831 description="Multiplication factor that determines acceptable error in the iterative procedure. "// &
832 "Acceptable error = EPS_TARGET_FACTOR * EPS_FILTER", &
833 usage="EPS_TARGET_FACTOR 100.0", default_r_val=10.0_dp)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
838 description="Threshold for Lanczos eigenvalue estimation.", &
839 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
840 CALL section_add_keyword(section, keyword)
841 CALL keyword_release(keyword)
842
843 CALL keyword_create(keyword, __location__, name="ORDER_LANCZOS", &
844 description="Order of the Lanczos estimator. Use 0 to turn off. Do not use 1.", &
845 usage="ORDER_LANCZOS 5", default_i_val=3)
846 CALL section_add_keyword(section, keyword)
847 CALL keyword_release(keyword)
848
849 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
850 description="Maximum number of Lanczos iterations.", &
851 usage="MAX_ITER_LANCZOS 64", default_i_val=128)
852 CALL section_add_keyword(section, keyword)
853 CALL keyword_release(keyword)
854
855 END SUBROUTINE create_matrix_iterate_section
856
857! **************************************************************************************************
858!> \brief The section controls penalty methods
859!> \param section ...
860!> \par History
861!> 2018.01 created [Rustam Z Khaliullin]
862!> \author Rustam Z Khaliullin
863! **************************************************************************************************
864 SUBROUTINE create_penalty_section(section)
865
866 TYPE(section_type), POINTER :: section
867
868 TYPE(keyword_type), POINTER :: keyword
869
870 cpassert(.NOT. ASSOCIATED(section))
871 NULLIFY (section)
872
873 CALL section_create(section, __location__, name="PENALTY", &
874 description="Add penalty terms to the energy functional.", &
875 n_keywords=3, n_subsections=0, repeats=.false.)
876
877 NULLIFY (keyword)
878
879 CALL keyword_create( &
880 keyword, __location__, name="OPERATOR", &
881 description="Type of opertator which defines the spread functional", &
882 usage="OPERATOR PIPEK", &
883 enum_c_vals=s2a("BERRY", "PIPEK"), &
884 enum_i_vals=[op_loc_berry, op_loc_pipek], &
885 default_i_val=op_loc_berry)
886 CALL section_add_keyword(section, keyword)
887 CALL keyword_release(keyword)
888
889 CALL keyword_create(keyword, __location__, name="PENALTY_STRENGTH", &
890 description="Strength of the orthogonalization penalty", &
891 usage="PENALTY_STRENGTH 1.1", default_r_val=1.1_dp)
892 CALL section_add_keyword(section, keyword)
893 CALL keyword_release(keyword)
894
895 CALL keyword_create(keyword, __location__, name="PENALTY_STRENGTH_DECREASE_FACTOR", &
896 description="Factor that decreases the strength of the orthogonalization penalty.", &
897 usage="PENALTY_STRENGTH_DECREASE_FACTOR 1.1", default_r_val=1.1_dp)
898 CALL section_add_keyword(section, keyword)
899 CALL keyword_release(keyword)
900
901 CALL keyword_create(keyword, __location__, name="DETERMINANT_TOLERANCE", &
902 description="Stop the optimization of the penalty strength if the determinant of the overlap "// &
903 "changes less than this tolerance threshold.", &
904 usage="DETERMINANT_TOLERANCE 1.0E-4", default_r_val=1.0e-3_dp)
905 CALL section_add_keyword(section, keyword)
906 CALL keyword_release(keyword)
907
908 CALL keyword_create(keyword, __location__, name="FINAL_DETERMINANT", &
909 description="The final determinant that obtained after optimization.", &
910 usage="FINAL_DETERMINANT 0.1", default_r_val=0.1_dp)
911 CALL section_add_keyword(section, keyword)
912 CALL keyword_release(keyword)
913
914 CALL keyword_create(keyword, __location__, name="COMPACTIFICATION_FILTER_START", &
915 description="Set orbital coefficients with absolute value smaller than this value to zero.", &
916 usage="COMPACTIFICATION_FILTER_START 1.e-6", default_r_val=-1.0_dp)
917 CALL section_add_keyword(section, keyword)
918 CALL keyword_release(keyword)
919
920 CALL keyword_create(keyword, __location__, name="VIRTUAL_NLMOS", &
921 description="Localize virtual oribtals", &
922 usage="VIRTUAL_NLMOS .TRUE.", default_l_val=.false.)
923 CALL section_add_keyword(section, keyword)
924 CALL keyword_release(keyword)
925
926 END SUBROUTINE create_penalty_section
927
928! **************************************************************************************************
929!> \brief The section controls electronic structure analysis based on ALMOs
930!> \param section ...
931!> \par History
932!> 2014.10 created [Rustam Z Khaliullin]
933!> \author Rustam Z Khaliullin
934! **************************************************************************************************
935 SUBROUTINE create_almo_analysis_section(section)
936
937 TYPE(section_type), POINTER :: section
938
939 TYPE(keyword_type), POINTER :: keyword
940 TYPE(section_type), POINTER :: subsection
941
942 cpassert(.NOT. ASSOCIATED(section))
943 NULLIFY (section)
944
945 CALL section_create(section, __location__, name="ANALYSIS", &
946 description="Controls electronic structure analysis based on ALMOs and XALMOs.", &
947 n_keywords=2, n_subsections=1, repeats=.false., &
948 citations=[khaliullin2007, khaliullin2008])
949
950 NULLIFY (keyword)
951
952 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
953 description="Activation of ALMO-based electronic structure analysis.", &
954 usage="&ANALYSIS T", &
955 default_l_val=.false., &
956 lone_keyword_l_val=.true.)
957 CALL section_add_keyword(section, keyword)
958 CALL keyword_release(keyword)
959
960 CALL keyword_create(keyword, __location__, name="FROZEN_MO_ENERGY_TERM", &
961 description="Perform calculations on single molecules to compute the frozen density term", &
962 usage="FROZEN_MO_ENERGY_TERM SUBLATTICE", default_i_val=almo_frz_none, &
963 !enum_c_vals=s2a("SKIP", "ISOLATED", "SUBLATTICE"),&
964 enum_c_vals=s2a("SKIP", "SUBLATTICE"), &
965 enum_desc=s2a("Do not compute the frozen MO energy term.", &
966 !"Use isolated gas-phase molecules as the reference.",&
967 "Use energies of single molecules in their positions in the crystal "// &
968 "cell as the reference. "// &
969 "This term does not have an interpretation if fragmetns are charged."), &
970 enum_i_vals=[almo_frz_none, &
971 !almo_frz_isolated,&
972 almo_frz_crystal])
973 CALL section_add_keyword(section, keyword)
974 CALL keyword_release(keyword)
975
976 NULLIFY (subsection)
977 CALL create_almo_print_section(subsection)
978 CALL section_add_subsection(section, subsection)
979 CALL section_release(subsection)
980
981 END SUBROUTINE create_almo_analysis_section
982
983! **************************************************************************************************
984!> \brief The section controls electronic structure of the different fragments
985!> \param section ...
986!> \par History
987!> 2024.02 created [Raphael Rullan]
988!> \author Raphael Rullan
989! **************************************************************************************************
990 SUBROUTINE create_almo_fragment_section(section)
991
992 TYPE(section_type), POINTER :: section
993
994 TYPE(keyword_type), POINTER :: keyword
995
996 cpassert(.NOT. ASSOCIATED(section))
997 NULLIFY (section)
998
999 CALL section_create(section, __location__, name="FRAGMENT", &
1000 description="Specifies the caracteristics of "// &
1001 "each fragments.", &
1002 n_keywords=3, n_subsections=0, repeats=.true.)
1003 NULLIFY (keyword)
1004
1005 CALL keyword_create(keyword, __location__, name="_FRAGMENT_PARAMETERS_", &
1006 description="Defines the index of the fragment.", &
1007 usage="_FRAGMENT_PARAMETERS_ <INTEGER>", n_var=1, default_i_val=0)
1008 CALL section_add_keyword(section, keyword)
1009 CALL keyword_release(keyword)
1010
1011 CALL keyword_create(keyword, __location__, name="CHARGE", &
1012 description="Specifies the charge of a fragment.", &
1013 usage="CHARGE 1", default_i_val=0)
1014 CALL section_add_keyword(section, keyword)
1015 CALL keyword_release(keyword)
1016
1017 CALL keyword_create(keyword, __location__, &
1018 name="MULTIPLICITY", &
1019 variants=["MULTIP"], &
1020 description="Specifies for each fragment the multiplicity. Two times the total spin plus one. "// &
1021 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1022 "even number and 2 (doublet) for an odd number of electrons.", &
1023 usage="MULTIPLICITY 3", &
1024 default_i_val=1) ! this default value is just a flag to get the above
1025 CALL section_add_keyword(section, keyword)
1026 CALL keyword_release(keyword)
1027
1028 END SUBROUTINE create_almo_fragment_section
1029
1030! *****************************************************************************
1031!> \brief Create a section with all print keys for ALMO methods
1032!> \param section ...
1033!> \par History
1034!> 2016.05 created [Rustam Z Khaliullin]
1035!> \author Rustam Z Khaliullin
1036! **************************************************************************************************
1037 SUBROUTINE create_almo_print_section(section)
1038
1039 TYPE(section_type), POINTER :: section
1040
1041 TYPE(section_type), POINTER :: print_key
1042
1043 cpassert(.NOT. ASSOCIATED(section))
1044 NULLIFY (section, print_key)
1045
1046 CALL section_create(section, __location__, name="PRINT", &
1047 description="Controls printing of detailed ALMO decomosition analysis results", &
1048 n_keywords=0, n_subsections=2, repeats=.true.)
1049
1050 ! create print keys within this subsection
1051 CALL cp_print_key_section_create(print_key, __location__, "ALMO_EDA_CT", &
1052 description="Controls printing of the electron transfer terms in "// &
1053 "ALMO energy decomposition analysis. "// &
1054 "File format: first column is the index of the electron acceptor "// &
1055 "fragment, second -- is the index of the electron donor fragment, "// &
1056 "third - the energy change (a.u.) associated with the electron transfer.", &
1057 print_level=low_print_level, common_iter_levels=1, &
1058 filename="EDA")
1059 CALL section_add_subsection(section, print_key)
1060 CALL section_release(print_key)
1061
1062 CALL cp_print_key_section_create(print_key, __location__, "ALMO_CTA", &
1063 description="Controls printing of the electron transfer terms in "// &
1064 "ALMO charge transfer analysis. "// &
1065 "File format: first column is the index of the electron acceptor "// &
1066 "fragment, second -- is the index of the electron donor fragment, "// &
1067 "third - the change (a.u.) transferred between the two fragments.", &
1068 print_level=low_print_level, common_iter_levels=1, &
1069 filename="CTA")
1070 CALL section_add_subsection(section, print_key)
1071 CALL section_release(print_key)
1072
1073 END SUBROUTINE create_almo_print_section
1074
1075END MODULE input_cp2k_almo
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::scheiber2018
integer, save, public scheiber2018
Definition bibliography.F:36
bibliography::khaliullin2008
integer, save, public khaliullin2008
Definition bibliography.F:36
bibliography::khaliullin2007
integer, save, public khaliullin2007
Definition bibliography.F:36
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition input_constants.F:480
input_constants::xalmo_trial_r0_out
integer, parameter, public xalmo_trial_r0_out
Definition input_constants.F:1072
input_constants::molecular_guess
integer, parameter, public molecular_guess
Definition input_constants.F:207
input_constants::almo_deloc_scf
integer, parameter, public almo_deloc_scf
Definition input_constants.F:1031
input_constants::spd_inversion_dense_cholesky
integer, parameter, public spd_inversion_dense_cholesky
Definition input_constants.F:1084
input_constants::cg_hestenes_stiefel
integer, parameter, public cg_hestenes_stiefel
Definition input_constants.F:1051
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:480
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:207
input_constants::trustr_dogleg
integer, parameter, public trustr_dogleg
Definition input_constants.F:1059
input_constants::almo_scf_diag
integer, parameter, public almo_scf_diag
Definition input_constants.F:1040
input_constants::optimizer_diis
integer, parameter, public optimizer_diis
Definition input_constants.F:1062
input_constants::almo_frz_crystal
integer, parameter, public almo_frz_crystal
Definition input_constants.F:227
input_constants::almo_scf_skip
integer, parameter, public almo_scf_skip
Definition input_constants.F:1040
input_constants::xalmo_trial_simplex
integer, parameter, public xalmo_trial_simplex
Definition input_constants.F:1072
input_constants::cg_fletcher
integer, parameter, public cg_fletcher
Definition input_constants.F:1051
input_constants::cg_fletcher_reeves
integer, parameter, public cg_fletcher_reeves
Definition input_constants.F:1051
input_constants::xalmo_prec_domain
integer, parameter, public xalmo_prec_domain
Definition input_constants.F:1066
input_constants::optimizer_lin_eq_pcg
integer, parameter, public optimizer_lin_eq_pcg
Definition input_constants.F:1062
input_constants::almo_deloc_xalmo_x
integer, parameter, public almo_deloc_xalmo_x
Definition input_constants.F:1031
input_constants::almo_frz_none
integer, parameter, public almo_frz_none
Definition input_constants.F:227
input_constants::almo_scf_trustr
integer, parameter, public almo_scf_trustr
Definition input_constants.F:1040
input_constants::almo_deloc_x
integer, parameter, public almo_deloc_x
Definition input_constants.F:1031
input_constants::almo_scf_pcg
integer, parameter, public almo_scf_pcg
Definition input_constants.F:1040
input_constants::trustr_cauchy
integer, parameter, public trustr_cauchy
Definition input_constants.F:1059
input_constants::almo_deloc_xalmo_scf
integer, parameter, public almo_deloc_xalmo_scf
Definition input_constants.F:1031
input_constants::spd_inversion_ls_taylor
integer, parameter, public spd_inversion_ls_taylor
Definition input_constants.F:1084
input_constants::cg_dai_yuan
integer, parameter, public cg_dai_yuan
Definition input_constants.F:1051
input_constants::cg_liu_storey
integer, parameter, public cg_liu_storey
Definition input_constants.F:1051
input_constants::almo_deloc_xalmo_1diag
integer, parameter, public almo_deloc_xalmo_1diag
Definition input_constants.F:1031
input_constants::trustr_steihaug
integer, parameter, public trustr_steihaug
Definition input_constants.F:1059
input_constants::xalmo_prec_zero
integer, parameter, public xalmo_prec_zero
Definition input_constants.F:1066
input_constants::almo_deloc_none
integer, parameter, public almo_deloc_none
Definition input_constants.F:1031
input_constants::spd_inversion_ls_hotelling
integer, parameter, public spd_inversion_ls_hotelling
Definition input_constants.F:1084
input_constants::cg_hager_zhang
integer, parameter, public cg_hager_zhang
Definition input_constants.F:1051
input_constants::optimizer_trustr
integer, parameter, public optimizer_trustr
Definition input_constants.F:1062
input_constants::almo_deloc_x_then_scf
integer, parameter, public almo_deloc_x_then_scf
Definition input_constants.F:1031
input_constants::optimizer_pcg
integer, parameter, public optimizer_pcg
Definition input_constants.F:1062
input_constants::cg_zero
integer, parameter, public cg_zero
Definition input_constants.F:1051
input_constants::cg_polak_ribiere
integer, parameter, public cg_polak_ribiere
Definition input_constants.F:1051
input_constants::xalmo_prec_full
integer, parameter, public xalmo_prec_full
Definition input_constants.F:1066
input_cp2k_almo
input for the ALMO SCF section
Definition input_cp2k_almo.F:12
input_cp2k_almo::create_almo_scf_section
subroutine, public create_almo_scf_section(section)
create the almo scf section
Definition input_cp2k_almo.F:66
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102