Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief input for the ALMO SCF section
10 : !> \author Rustam Khaliullin
11 : ! **************************************************************************************************
12 : MODULE 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 :
56 : CONTAINS
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 8546 : 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 8546 : 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 25638 : citations=(/Khaliullin2013, Scheiber2018/))
78 :
79 8546 : NULLIFY (keyword)
80 :
81 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
82 : description="Threshold for the matrix sparsity filter", &
83 8546 : usage="EPS_FILTER 1.e-6", default_r_val=1.e-7_dp)
84 8546 : CALL section_add_keyword(section, keyword)
85 8546 : 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 8546 : enum_i_vals=(/molecular_guess, atomic_guess/))
97 8546 : CALL section_add_keyword(section, keyword)
98 8546 : 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 8546 : enum_i_vals=(/spd_inversion_ls_hotelling, spd_inversion_ls_taylor, spd_inversion_dense_cholesky/))
109 8546 : CALL section_add_keyword(section, keyword)
110 8546 : 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 8546 : usage="ALMO_EXTRAPOLATION_ORDER 3", default_i_val=3)
123 8546 : CALL section_add_keyword(section, keyword)
124 8546 : 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 8546 : usage="XALMO_EXTRAPOLATION_ORDER 1", default_i_val=0)
130 8546 : CALL section_add_keyword(section, keyword)
131 8546 : 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 8546 : enum_i_vals=(/almo_scf_diag, almo_scf_pcg, almo_scf_trustr, almo_scf_skip/))
149 8546 : CALL section_add_keyword(section, keyword)
150 8546 : 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 8546 : enum_i_vals=(/almo_scf_diag, almo_scf_pcg, almo_scf_trustr/))
161 8546 : CALL section_add_keyword(section, keyword)
162 8546 : 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 8546 : enum_i_vals=(/xalmo_trial_simplex, xalmo_trial_r0_out/))
173 8546 : CALL section_add_keyword(section, keyword)
174 8546 : 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 8546 : almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf/))
196 8546 : CALL section_add_keyword(section, keyword)
197 8546 : 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 8546 : usage="XALMO_R_CUTOFF_FACTOR 1.6", default_r_val=1.50_dp)
204 8546 : CALL section_add_keyword(section, keyword)
205 8546 : 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 8546 : lone_keyword_l_val=.TRUE.)
212 8546 : CALL section_add_keyword(section, keyword)
213 8546 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRUCT_NLMOS", &
216 : description="Turns on post-SCF construction of NLMOs", &
217 8546 : usage="CONSTRUCT_NLMOS .TRUE.", default_l_val=.FALSE.)
218 8546 : CALL section_add_keyword(section, keyword)
219 8546 : 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 : !CALL keyword_create(keyword, __LOCATION__, name="OPT_K_PREC_ITER_FREQ_UPDATE",&
518 : ! description="Frequency for updating the preconditioner",&
519 : ! usage="OPT_K_PREC_ITER_FREQ_UPDATE 10",default_i_val=1)
520 : !CALL section_add_keyword(section,keyword)
521 : !CALL keyword_release(keyword)
522 :
523 8546 : NULLIFY (subsection)
524 8546 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_diis)
525 8546 : CALL section_add_subsection(section, subsection)
526 8546 : CALL section_release(subsection)
527 :
528 8546 : NULLIFY (subsection)
529 8546 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_pcg)
530 8546 : CALL section_add_subsection(section, subsection)
531 8546 : CALL section_release(subsection)
532 :
533 8546 : NULLIFY (subsection)
534 8546 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_trustr)
535 8546 : CALL section_add_subsection(section, subsection)
536 8546 : CALL section_release(subsection)
537 :
538 8546 : NULLIFY (subsection)
539 8546 : CALL create_optimizer_section(subsection, optimizer_xalmo_pcg)
540 8546 : CALL section_add_subsection(section, subsection)
541 8546 : CALL section_release(subsection)
542 :
543 8546 : NULLIFY (subsection)
544 8546 : CALL create_optimizer_section(subsection, optimizer_xalmo_trustr)
545 8546 : CALL section_add_subsection(section, subsection)
546 8546 : CALL section_release(subsection)
547 :
548 8546 : NULLIFY (subsection)
549 8546 : CALL create_optimizer_section(subsection, optimizer_nlmo_pcg)
550 8546 : CALL section_add_subsection(section, subsection)
551 8546 : CALL section_release(subsection)
552 :
553 8546 : NULLIFY (subsection)
554 8546 : CALL create_matrix_iterate_section(subsection)
555 8546 : CALL section_add_subsection(section, subsection)
556 8546 : CALL section_release(subsection)
557 :
558 8546 : NULLIFY (subsection)
559 8546 : CALL create_almo_analysis_section(subsection)
560 8546 : CALL section_add_subsection(section, subsection)
561 8546 : CALL section_release(subsection)
562 :
563 8546 : END SUBROUTINE create_almo_scf_section
564 :
565 : ! **************************************************************************************************
566 : !> \brief The optimizer section is a collection of keywords that are similar
567 : !> to all optimization methods (e.g. target error, number of iterations)
568 : !> \param section ...
569 : !> \param optimizer_id allows to adapt the standard section for specific needs
570 : !> \par History
571 : !> 2012.03 created [Rustam Z Khaliullin]
572 : !> 2014.10 fully integrated [Rustam Z Khaliullin]
573 : !> \author Rustam Z Khaliullin
574 : ! **************************************************************************************************
575 59822 : RECURSIVE SUBROUTINE create_optimizer_section(section, optimizer_id)
576 :
577 : TYPE(section_type), POINTER :: section
578 : INTEGER, INTENT(IN) :: optimizer_id
579 :
580 : INTEGER :: optimizer_type
581 : TYPE(keyword_type), POINTER :: keyword
582 : TYPE(section_type), POINTER :: subsection
583 :
584 59822 : CPASSERT(.NOT. ASSOCIATED(section))
585 59822 : NULLIFY (section)
586 :
587 : ! choose the name of the section
588 68368 : SELECT CASE (optimizer_id)
589 : CASE (optimizer_block_diagonal_diis)
590 : CALL section_create(section, __LOCATION__, name="ALMO_OPTIMIZER_DIIS", &
591 : description="Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.", &
592 8546 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
593 8546 : optimizer_type = optimizer_diis
594 : CASE (optimizer_block_diagonal_pcg)
595 : CALL section_create(section, __LOCATION__, name="ALMO_OPTIMIZER_PCG", &
596 : description="Controls the PCG optimization of block-diagonal ALMOs.", &
597 8546 : n_keywords=9, n_subsections=1, repeats=.FALSE.)
598 8546 : optimizer_type = optimizer_pcg
599 : CASE (optimizer_nlmo_pcg)
600 : CALL section_create(section, __LOCATION__, name="NLMO_OPTIMIZER_PCG", &
601 : description="Controls the PCG optimization of nonorthogonal localized MOs.", &
602 8546 : n_keywords=9, n_subsections=1, repeats=.FALSE.)
603 8546 : optimizer_type = optimizer_pcg
604 8546 : NULLIFY (subsection)
605 8546 : CALL create_penalty_section(subsection)
606 8546 : CALL section_add_subsection(section, subsection)
607 8546 : CALL section_release(subsection)
608 : CASE (optimizer_xalmo_pcg)
609 : CALL section_create(section, __LOCATION__, name="XALMO_OPTIMIZER_PCG", &
610 : description="Controls the PCG optimization of extended ALMOs.", &
611 8546 : n_keywords=10, n_subsections=2, repeats=.FALSE.)
612 8546 : NULLIFY (subsection)
613 8546 : CALL create_optimizer_section(subsection, optimizer_newton_pcg_solver)
614 8546 : CALL section_add_subsection(section, subsection)
615 8546 : CALL section_release(subsection)
616 8546 : optimizer_type = optimizer_pcg
617 : CASE (optimizer_xalmo_trustr)
618 : CALL section_create(section, __LOCATION__, name="XALMO_OPTIMIZER_TRUSTR", &
619 : description="Controls the trust-region optimization of extended ALMOs. "// &
620 : "Trust radius is varied in the outer loop. Once the trust radius is "// &
621 : "chosen (and fixed) the model function can be minized using various "// &
622 : "approaches. Currently, an iterative conjugate-gradient approach is "// &
623 : "used and controlled by the inner loop", &
624 8546 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
625 8546 : optimizer_type = optimizer_trustr
626 : CASE (optimizer_block_diagonal_trustr)
627 : CALL section_create(section, __LOCATION__, name="ALMO_OPTIMIZER_TRUSTR", &
628 : description="Controls the trust-region optimization of block-diagonal ALMOs. "// &
629 : "See XALMO_OPTIMIZER_TRUSTR section for brief explanations.", &
630 8546 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
631 8546 : optimizer_type = optimizer_trustr
632 : CASE (optimizer_newton_pcg_solver)
633 : CALL section_create(section, __LOCATION__, name="XALMO_NEWTON_PCG_SOLVER", &
634 : description="Controls an iterative solver of the Newton-Raphson linear equation.", &
635 8546 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
636 8546 : optimizer_type = optimizer_lin_eq_pcg
637 : CASE DEFAULT
638 59822 : CPABORT("No default values allowed")
639 : END SELECT
640 :
641 59822 : NULLIFY (keyword)
642 :
643 : ! add common keywords
644 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
645 : description="Maximum number of iterations", &
646 59822 : usage="MAX_ITER 100", default_i_val=20)
647 59822 : CALL section_add_keyword(section, keyword)
648 59822 : CALL keyword_release(keyword)
649 :
650 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ERROR", &
651 : description="Target value of the MAX norm of the error", &
652 59822 : usage="EPS_ERROR 1.E-6", default_r_val=1.0E-5_dp)
653 59822 : CALL section_add_keyword(section, keyword)
654 59822 : CALL keyword_release(keyword)
655 :
656 : ! add common keywords
657 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_EARLY", &
658 : description="Maximum number of iterations for truncated SCF "// &
659 : "(e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.", &
660 59822 : usage="MAX_ITER_EARLY 5", default_i_val=-1)
661 59822 : CALL section_add_keyword(section, keyword)
662 59822 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ERROR_EARLY", &
665 : description="Target value of the MAX norm of the error for truncated SCF "// &
666 : "(e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.", &
667 59822 : usage="EPS_ERROR_EARLY 1.E-2", default_r_val=-1.0_dp)
668 59822 : CALL section_add_keyword(section, keyword)
669 59822 : CALL keyword_release(keyword)
670 :
671 : ! add keywords specific to each type
672 59822 : IF (optimizer_type .EQ. optimizer_diis) THEN
673 :
674 : CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", &
675 : description="Number of error vectors to be used in the DIIS "// &
676 : "optimization procedure", &
677 8546 : usage="N_DIIS 5", default_i_val=6)
678 8546 : CALL section_add_keyword(section, keyword)
679 8546 : CALL keyword_release(keyword)
680 :
681 : END IF
682 :
683 : IF (optimizer_type .EQ. optimizer_pcg .OR. &
684 59822 : optimizer_type .EQ. optimizer_lin_eq_pcg .OR. &
685 : optimizer_type .EQ. optimizer_trustr) THEN
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_OUTER_LOOP", &
688 : description="Maximum number of iterations in the outer loop. "// &
689 : "Use the outer loop to update the preconditioner and reset the conjugator. "// &
690 : "This can speed up convergence significantly.", &
691 51276 : usage="MAX_ITER 10", default_i_val=0)
692 51276 : CALL section_add_keyword(section, keyword)
693 51276 : CALL keyword_release(keyword)
694 :
695 : CALL keyword_create(keyword, __LOCATION__, name="PRECONDITIONER", &
696 : description="Select a preconditioner for the conjugate gradient optimization", &
697 : usage="PRECONDITIONER DOMAIN", &
698 : default_i_val=xalmo_prec_domain, &
699 : enum_c_vals=s2a("NONE", "DEFAULT", "DOMAIN", "FULL"), &
700 : enum_desc=s2a("Do not use preconditioner", &
701 : "Same as DOMAIN preconditioner", &
702 : "Invert preconditioner domain-by-domain."// &
703 : " The main component of the linear scaling algorithm", &
704 : "Solve linear equations step=-H.grad on the entire space"), &
705 : enum_i_vals=(/xalmo_prec_zero, xalmo_prec_domain, &
706 51276 : xalmo_prec_domain, xalmo_prec_full/))
707 51276 : CALL section_add_keyword(section, keyword)
708 51276 : CALL keyword_release(keyword)
709 :
710 : END IF
711 :
712 51276 : IF (optimizer_type .EQ. optimizer_pcg) THEN
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="LIN_SEARCH_EPS_ERROR", &
715 : description="Target value of the gradient norm during the linear search", &
716 25638 : usage="LIN_SEARCH_EPS_ERROR 1.E-2", default_r_val=1.0E-3_dp)
717 25638 : CALL section_add_keyword(section, keyword)
718 25638 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="LIN_SEARCH_STEP_SIZE_GUESS", &
721 : description="The size of the first step in the linear search", &
722 25638 : usage="LIN_SEARCH_STEP_SIZE_GUESS 0.1", default_r_val=1.0_dp)
723 25638 : CALL section_add_keyword(section, keyword)
724 25638 : CALL keyword_release(keyword)
725 :
726 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FILTER_THRESHOLD", &
727 : description="Select eigenvalues of the preconditioner "// &
728 : "that are smaller than the threshold and project out the "// &
729 : "corresponding eigenvectors from the gradient. No matter "// &
730 : "how large the threshold is the maximum number of projected "// &
731 : "eienvectors for a fragment equals to the number of occupied "// &
732 : "orbitals of fragment's neighbors.", &
733 25638 : usage="PRECOND_FILTER_THRESHOLD 0.1", default_r_val=-1.0_dp)
734 25638 : CALL section_add_keyword(section, keyword)
735 25638 : CALL keyword_release(keyword)
736 :
737 : END IF
738 :
739 59822 : IF (optimizer_type .EQ. optimizer_pcg .OR. &
740 : optimizer_type .EQ. optimizer_trustr) THEN
741 :
742 : CALL keyword_create(keyword, __LOCATION__, name="CONJUGATOR", &
743 : description="Various methods to compute step directions in the PCG optimization", &
744 : usage="CONJUGATOR POLAK_RIBIERE", &
745 : default_i_val=cg_hager_zhang, &
746 : enum_c_vals=s2a("ZERO", "POLAK_RIBIERE", "FLETCHER_REEVES", &
747 : "HESTENES_STIEFEL", "FLETCHER", "LIU_STOREY", "DAI_YUAN", "HAGER_ZHANG"), &
748 : enum_desc=s2a("Steepest descent", "Polak and Ribiere", &
749 : "Fletcher and Reeves", "Hestenes and Stiefel", &
750 : "Fletcher (Conjugate descent)", "Liu and Storey", &
751 : "Dai and Yuan", "Hager and Zhang"), &
752 : enum_i_vals=(/cg_zero, cg_polak_ribiere, cg_fletcher_reeves, &
753 : cg_hestenes_stiefel, cg_fletcher, cg_liu_storey, &
754 42730 : cg_dai_yuan, cg_hager_zhang/))
755 42730 : CALL section_add_keyword(section, keyword)
756 42730 : CALL keyword_release(keyword)
757 :
758 : END IF
759 :
760 42730 : IF (optimizer_type .EQ. optimizer_trustr) THEN
761 :
762 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
763 : description="Selects an algorithm to solve the fixed-radius subproblem", &
764 : usage="ALGORITHM CG", &
765 : default_i_val=trustr_cauchy, &
766 : enum_c_vals=s2a("CG", "CAUCHY", "DOGLEG"), &
767 : enum_desc=s2a("Steihaug's iterative CG algorithm that does not invert model Hessian", &
768 : "Compute simple Cauchy point", &
769 : "Dogleg optimizer"), &
770 17092 : enum_i_vals=(/trustr_steihaug, trustr_cauchy, trustr_dogleg/))
771 17092 : CALL section_add_keyword(section, keyword)
772 17092 : CALL keyword_release(keyword)
773 :
774 : CALL keyword_create(keyword, __LOCATION__, name="ETA", &
775 : description="Must be between 0.0 and 0.25. Rho value below which the "// &
776 : "optimization of the model function is not accepted and the "// &
777 : "optimization is restarted from the same point but decreased "// &
778 : "trust radius. Rho is the ratio of the actual over predicted "// &
779 : "change in the objective function", &
780 17092 : usage="ETA 0.1", default_r_val=0.25_dp)
781 17092 : CALL section_add_keyword(section, keyword)
782 17092 : CALL keyword_release(keyword)
783 :
784 : CALL keyword_create(keyword, __LOCATION__, name="MODEL_GRAD_NORM_RATIO", &
785 : description="Stop the fixed-trust-radius (inner) loop optimization "// &
786 : "once the ratio of the current norm of the model gradient over the "// &
787 : "initial norm drops below this threshold", &
788 17092 : usage="MODEL_GRAD_NORM_RATIO 1.E-2", default_r_val=0.01_dp)
789 17092 : CALL section_add_keyword(section, keyword)
790 17092 : CALL keyword_release(keyword)
791 :
792 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_TRUST_RADIUS", &
793 : description="Initial trust radius", &
794 17092 : usage="INITIAL_TRUST_RADIUS 0.1", default_r_val=0.1_dp)
795 17092 : CALL section_add_keyword(section, keyword)
796 17092 : CALL keyword_release(keyword)
797 :
798 : CALL keyword_create(keyword, __LOCATION__, name="MAX_TRUST_RADIUS", &
799 : description="Maximum allowed trust radius", &
800 17092 : usage="MAX_TRUST_RADIUS 1.0", default_r_val=2.0_dp)
801 17092 : CALL section_add_keyword(section, keyword)
802 17092 : CALL keyword_release(keyword)
803 :
804 : END IF
805 :
806 59822 : END SUBROUTINE create_optimizer_section
807 :
808 : ! **************************************************************************************************
809 : !> \brief The section controls iterative matrix operations like SQRT or inverse
810 : !> \param section ...
811 : !> \par History
812 : !> 2017.05 created [Rustam Z Khaliullin]
813 : !> \author Rustam Z Khaliullin
814 : ! **************************************************************************************************
815 8546 : SUBROUTINE create_matrix_iterate_section(section)
816 :
817 : TYPE(section_type), POINTER :: section
818 :
819 : TYPE(keyword_type), POINTER :: keyword
820 :
821 8546 : CPASSERT(.NOT. ASSOCIATED(section))
822 8546 : NULLIFY (section)
823 :
824 : CALL section_create(section, __LOCATION__, name="MATRIX_ITERATE", &
825 : description="Controls linear scaling iterative procedure on matrices: inversion, sqrti, etc. "// &
826 : "High-order Lanczos accelerates convergence provided it can estimate the eigenspectrum correctly.", &
827 8546 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
828 :
829 8546 : NULLIFY (keyword)
830 :
831 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TARGET_FACTOR", &
832 : description="Multiplication factor that determines acceptable error in the iterative procedure. "// &
833 : "Acceptable error = EPS_TARGET_FACTOR * EPS_FILTER", &
834 8546 : usage="EPS_TARGET_FACTOR 100.0", default_r_val=10.0_dp)
835 8546 : CALL section_add_keyword(section, keyword)
836 8546 : CALL keyword_release(keyword)
837 :
838 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
839 : description="Threshold for Lanczos eigenvalue estimation.", &
840 8546 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
841 8546 : CALL section_add_keyword(section, keyword)
842 8546 : CALL keyword_release(keyword)
843 :
844 : CALL keyword_create(keyword, __LOCATION__, name="ORDER_LANCZOS", &
845 : description="Order of the Lanczos estimator. Use 0 to turn off. Do not use 1.", &
846 8546 : usage="ORDER_LANCZOS 5", default_i_val=3)
847 8546 : CALL section_add_keyword(section, keyword)
848 8546 : CALL keyword_release(keyword)
849 :
850 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
851 : description="Maximum number of Lanczos iterations.", &
852 8546 : usage="MAX_ITER_LANCZOS 64", default_i_val=128)
853 8546 : CALL section_add_keyword(section, keyword)
854 8546 : CALL keyword_release(keyword)
855 :
856 8546 : END SUBROUTINE create_matrix_iterate_section
857 :
858 : ! **************************************************************************************************
859 : !> \brief The section controls penalty methods
860 : !> \param section ...
861 : !> \par History
862 : !> 2018.01 created [Rustam Z Khaliullin]
863 : !> \author Rustam Z Khaliullin
864 : ! **************************************************************************************************
865 8546 : SUBROUTINE create_penalty_section(section)
866 :
867 : TYPE(section_type), POINTER :: section
868 :
869 : TYPE(keyword_type), POINTER :: keyword
870 :
871 8546 : CPASSERT(.NOT. ASSOCIATED(section))
872 8546 : NULLIFY (section)
873 :
874 : CALL section_create(section, __LOCATION__, name="PENALTY", &
875 : description="Add penalty terms to the energy functional.", &
876 8546 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
877 :
878 8546 : NULLIFY (keyword)
879 :
880 : CALL keyword_create( &
881 : keyword, __LOCATION__, name="OPERATOR", &
882 : description="Type of opertator which defines the spread functional", &
883 : usage="OPERATOR PIPEK", &
884 : enum_c_vals=s2a("BERRY", "PIPEK"), &
885 : enum_i_vals=(/op_loc_berry, op_loc_pipek/), &
886 8546 : default_i_val=op_loc_berry)
887 8546 : CALL section_add_keyword(section, keyword)
888 8546 : CALL keyword_release(keyword)
889 :
890 : CALL keyword_create(keyword, __LOCATION__, name="PENALTY_STRENGTH", &
891 : description="Strength of the orthogonalization penalty", &
892 8546 : usage="PENALTY_STRENGTH 1.1", default_r_val=1.1_dp)
893 8546 : CALL section_add_keyword(section, keyword)
894 8546 : CALL keyword_release(keyword)
895 :
896 : CALL keyword_create(keyword, __LOCATION__, name="PENALTY_STRENGTH_DECREASE_FACTOR", &
897 : description="Factor that decreases the strength of the orthogonalization penalty.", &
898 8546 : usage="PENALTY_STRENGTH_DECREASE_FACTOR 1.1", default_r_val=1.1_dp)
899 8546 : CALL section_add_keyword(section, keyword)
900 8546 : CALL keyword_release(keyword)
901 :
902 : CALL keyword_create(keyword, __LOCATION__, name="DETERMINANT_TOLERANCE", &
903 : description="Stop the optimization of the penalty strength if the determinant of the overlap "// &
904 : "changes less than this tolerance threshold.", &
905 8546 : usage="DETERMINANT_TOLERANCE 1.0E-4", default_r_val=1.0E-3_dp)
906 8546 : CALL section_add_keyword(section, keyword)
907 8546 : CALL keyword_release(keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="FINAL_DETERMINANT", &
910 : description="The final determinant that obtained after optimization.", &
911 8546 : usage="FINAL_DETERMINANT 0.1", default_r_val=0.1_dp)
912 8546 : CALL section_add_keyword(section, keyword)
913 8546 : CALL keyword_release(keyword)
914 :
915 : CALL keyword_create(keyword, __LOCATION__, name="COMPACTIFICATION_FILTER_START", &
916 : description="Set orbital coefficients with absolute value smaller than this value to zero.", &
917 8546 : usage="COMPACTIFICATION_FILTER_START 1.e-6", default_r_val=-1.0_dp)
918 8546 : CALL section_add_keyword(section, keyword)
919 8546 : CALL keyword_release(keyword)
920 :
921 : CALL keyword_create(keyword, __LOCATION__, name="VIRTUAL_NLMOS", &
922 : description="Localize virtual oribtals", &
923 8546 : usage="VIRTUAL_NLMOS .TRUE.", default_l_val=.FALSE.)
924 8546 : CALL section_add_keyword(section, keyword)
925 8546 : CALL keyword_release(keyword)
926 :
927 8546 : END SUBROUTINE create_penalty_section
928 :
929 : ! **************************************************************************************************
930 : !> \brief The section controls electronic structure analysis based on ALMOs
931 : !> \param section ...
932 : !> \par History
933 : !> 2014.10 created [Rustam Z Khaliullin]
934 : !> \author Rustam Z Khaliullin
935 : ! **************************************************************************************************
936 8546 : SUBROUTINE create_almo_analysis_section(section)
937 :
938 : TYPE(section_type), POINTER :: section
939 :
940 : TYPE(keyword_type), POINTER :: keyword
941 : TYPE(section_type), POINTER :: subsection
942 :
943 8546 : CPASSERT(.NOT. ASSOCIATED(section))
944 8546 : NULLIFY (section)
945 :
946 : CALL section_create(section, __LOCATION__, name="ANALYSIS", &
947 : description="Controls electronic structure analysis based on ALMOs and XALMOs.", &
948 : n_keywords=2, n_subsections=1, repeats=.FALSE., &
949 25638 : citations=(/Khaliullin2007, Khaliullin2008/))
950 :
951 8546 : NULLIFY (keyword)
952 :
953 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
954 : description="Activation of ALMO-based electronic structure analysis.", &
955 : usage="&ANALYSIS T", &
956 : default_l_val=.FALSE., &
957 8546 : lone_keyword_l_val=.TRUE.)
958 8546 : CALL section_add_keyword(section, keyword)
959 8546 : CALL keyword_release(keyword)
960 :
961 : CALL keyword_create(keyword, __LOCATION__, name="FROZEN_MO_ENERGY_TERM", &
962 : description="Perform calculations on single molecules to compute the frozen density term", &
963 : usage="FROZEN_MO_ENERGY_TERM SUBLATTICE", default_i_val=almo_frz_none, &
964 : !enum_c_vals=s2a("SKIP", "ISOLATED", "SUBLATTICE"),&
965 : enum_c_vals=s2a("SKIP", "SUBLATTICE"), &
966 : enum_desc=s2a("Do not compute the frozen MO energy term.", &
967 : !"Use isolated gas-phase molecules as the reference.",&
968 : "Use energies of single molecules in their positions in the crystal "// &
969 : "cell as the reference. "// &
970 : "This term does not have an interpretation if fragmetns are charged."), &
971 : enum_i_vals=(/almo_frz_none, &
972 : !almo_frz_isolated,&
973 8546 : almo_frz_crystal/))
974 8546 : CALL section_add_keyword(section, keyword)
975 8546 : CALL keyword_release(keyword)
976 :
977 8546 : NULLIFY (subsection)
978 8546 : CALL create_almo_print_section(subsection)
979 8546 : CALL section_add_subsection(section, subsection)
980 8546 : CALL section_release(subsection)
981 :
982 8546 : END SUBROUTINE create_almo_analysis_section
983 :
984 : ! *****************************************************************************
985 : !> \brief Create a section with all print keys for ALMO methods
986 : !> \param section ...
987 : !> \par History
988 : !> 2016.05 created [Rustam Z Khaliullin]
989 : !> \author Rustam Z Khaliullin
990 : ! **************************************************************************************************
991 8546 : SUBROUTINE create_almo_print_section(section)
992 :
993 : TYPE(section_type), POINTER :: section
994 :
995 : TYPE(section_type), POINTER :: print_key
996 :
997 8546 : CPASSERT(.NOT. ASSOCIATED(section))
998 8546 : NULLIFY (section, print_key)
999 :
1000 : CALL section_create(section, __LOCATION__, name="PRINT", &
1001 : description="Controls printing of detailed ALMO decomosition analysis results", &
1002 8546 : n_keywords=0, n_subsections=2, repeats=.TRUE.)
1003 :
1004 : ! create print keys within this subsection
1005 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ALMO_EDA_CT", &
1006 : description="Controls printing of the electron transfer terms in "// &
1007 : "ALMO energy decomposition analysis. "// &
1008 : "File format: first column is the index of the electron acceptor "// &
1009 : "fragment, second -- is the index of the electron donor fragment, "// &
1010 : "third - the energy change (a.u.) associated with the electron transfer.", &
1011 : print_level=low_print_level, common_iter_levels=1, &
1012 8546 : filename="EDA")
1013 8546 : CALL section_add_subsection(section, print_key)
1014 8546 : CALL section_release(print_key)
1015 :
1016 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ALMO_CTA", &
1017 : description="Controls printing of the electron transfer terms in "// &
1018 : "ALMO charge transfer analysis. "// &
1019 : "File format: first column is the index of the electron acceptor "// &
1020 : "fragment, second -- is the index of the electron donor fragment, "// &
1021 : "third - the change (a.u.) transferred between the two fragments.", &
1022 : print_level=low_print_level, common_iter_levels=1, &
1023 8546 : filename="CTA")
1024 8546 : CALL section_add_subsection(section, print_key)
1025 8546 : CALL section_release(print_key)
1026 :
1027 8546 : END SUBROUTINE create_almo_print_section
1028 :
1029 : END MODULE input_cp2k_almo
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