Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \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 10356 : 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 10356 : 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 31068 : citations=[Khaliullin2013, Scheiber2018])
78 :
79 10356 : NULLIFY (keyword)
80 :
81 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
82 : description="Threshold for the matrix sparsity filter", &
83 10356 : usage="EPS_FILTER 1.e-6", default_r_val=1.e-7_dp)
84 10356 : CALL section_add_keyword(section, keyword)
85 10356 : 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 10356 : enum_i_vals=[molecular_guess, atomic_guess])
97 10356 : CALL section_add_keyword(section, keyword)
98 10356 : 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 10356 : enum_i_vals=[spd_inversion_ls_hotelling, spd_inversion_ls_taylor, spd_inversion_dense_cholesky])
109 10356 : CALL section_add_keyword(section, keyword)
110 10356 : 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 10356 : usage="ALMO_EXTRAPOLATION_ORDER 3", default_i_val=3)
123 10356 : CALL section_add_keyword(section, keyword)
124 10356 : 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 10356 : usage="XALMO_EXTRAPOLATION_ORDER 1", default_i_val=0)
130 10356 : CALL section_add_keyword(section, keyword)
131 10356 : 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 10356 : enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr, almo_scf_skip])
149 10356 : CALL section_add_keyword(section, keyword)
150 10356 : 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 10356 : enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr])
161 10356 : CALL section_add_keyword(section, keyword)
162 10356 : 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 10356 : enum_i_vals=[xalmo_trial_simplex, xalmo_trial_r0_out])
173 10356 : CALL section_add_keyword(section, keyword)
174 10356 : 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 10356 : almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf])
196 10356 : CALL section_add_keyword(section, keyword)
197 10356 : 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 10356 : usage="XALMO_R_CUTOFF_FACTOR 1.6", default_r_val=1.50_dp)
204 10356 : CALL section_add_keyword(section, keyword)
205 10356 : 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 10356 : lone_keyword_l_val=.TRUE.)
212 10356 : CALL section_add_keyword(section, keyword)
213 10356 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRUCT_NLMOS", &
216 : description="Turns on post-SCF construction of NLMOs", &
217 10356 : usage="CONSTRUCT_NLMOS .TRUE.", default_l_val=.FALSE.)
218 10356 : CALL section_add_keyword(section, keyword)
219 10356 : 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 10356 : NULLIFY (subsection)
518 10356 : CALL create_almo_fragment_section(subsection)
519 10356 : CALL section_add_subsection(section, subsection)
520 10356 : CALL section_release(subsection)
521 :
522 10356 : NULLIFY (subsection)
523 10356 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_diis)
524 10356 : CALL section_add_subsection(section, subsection)
525 10356 : CALL section_release(subsection)
526 :
527 10356 : NULLIFY (subsection)
528 10356 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_pcg)
529 10356 : CALL section_add_subsection(section, subsection)
530 10356 : CALL section_release(subsection)
531 :
532 10356 : NULLIFY (subsection)
533 10356 : CALL create_optimizer_section(subsection, optimizer_block_diagonal_trustr)
534 10356 : CALL section_add_subsection(section, subsection)
535 10356 : CALL section_release(subsection)
536 :
537 10356 : NULLIFY (subsection)
538 10356 : CALL create_optimizer_section(subsection, optimizer_xalmo_pcg)
539 10356 : CALL section_add_subsection(section, subsection)
540 10356 : CALL section_release(subsection)
541 :
542 10356 : NULLIFY (subsection)
543 10356 : CALL create_optimizer_section(subsection, optimizer_xalmo_trustr)
544 10356 : CALL section_add_subsection(section, subsection)
545 10356 : CALL section_release(subsection)
546 :
547 10356 : NULLIFY (subsection)
548 10356 : CALL create_optimizer_section(subsection, optimizer_nlmo_pcg)
549 10356 : CALL section_add_subsection(section, subsection)
550 10356 : CALL section_release(subsection)
551 :
552 10356 : NULLIFY (subsection)
553 10356 : CALL create_matrix_iterate_section(subsection)
554 10356 : CALL section_add_subsection(section, subsection)
555 10356 : CALL section_release(subsection)
556 :
557 10356 : NULLIFY (subsection)
558 10356 : CALL create_almo_analysis_section(subsection)
559 10356 : CALL section_add_subsection(section, subsection)
560 10356 : CALL section_release(subsection)
561 :
562 10356 : 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 72492 : 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 72492 : CPASSERT(.NOT. ASSOCIATED(section))
584 72492 : NULLIFY (section)
585 :
586 : ! choose the name of the section
587 82848 : 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 10356 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
592 10356 : 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 10356 : n_keywords=9, n_subsections=1, repeats=.FALSE.)
597 10356 : 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 10356 : n_keywords=9, n_subsections=1, repeats=.FALSE.)
602 10356 : optimizer_type = optimizer_pcg
603 10356 : NULLIFY (subsection)
604 10356 : CALL create_penalty_section(subsection)
605 10356 : CALL section_add_subsection(section, subsection)
606 10356 : 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 10356 : n_keywords=10, n_subsections=2, repeats=.FALSE.)
611 10356 : NULLIFY (subsection)
612 10356 : CALL create_optimizer_section(subsection, optimizer_newton_pcg_solver)
613 10356 : CALL section_add_subsection(section, subsection)
614 10356 : CALL section_release(subsection)
615 10356 : 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 10356 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
624 10356 : 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 10356 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
630 10356 : 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 10356 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
635 10356 : optimizer_type = optimizer_lin_eq_pcg
636 : CASE DEFAULT
637 72492 : CPABORT("No default values allowed")
638 : END SELECT
639 :
640 72492 : NULLIFY (keyword)
641 :
642 : ! add common keywords
643 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
644 : description="Maximum number of iterations", &
645 72492 : usage="MAX_ITER 100", default_i_val=20)
646 72492 : CALL section_add_keyword(section, keyword)
647 72492 : 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 72492 : usage="EPS_ERROR 1.E-6", default_r_val=1.0E-5_dp)
652 72492 : CALL section_add_keyword(section, keyword)
653 72492 : 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 72492 : usage="MAX_ITER_EARLY 5", default_i_val=-1)
660 72492 : CALL section_add_keyword(section, keyword)
661 72492 : 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 72492 : usage="EPS_ERROR_EARLY 1.E-2", default_r_val=-1.0_dp)
667 72492 : CALL section_add_keyword(section, keyword)
668 72492 : CALL keyword_release(keyword)
669 :
670 : ! add keywords specific to each type
671 72492 : 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 10356 : usage="N_DIIS 5", default_i_val=6)
677 10356 : CALL section_add_keyword(section, keyword)
678 10356 : CALL keyword_release(keyword)
679 :
680 : END IF
681 :
682 : IF (optimizer_type == optimizer_pcg .OR. &
683 10356 : 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 62136 : usage="MAX_ITER_OUTER_LOOP 10", default_i_val=0)
691 62136 : CALL section_add_keyword(section, keyword)
692 62136 : 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 62136 : xalmo_prec_domain, xalmo_prec_full])
706 62136 : CALL section_add_keyword(section, keyword)
707 62136 : CALL keyword_release(keyword)
708 :
709 : END IF
710 :
711 62136 : 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 31068 : usage="LIN_SEARCH_EPS_ERROR 1.E-2", default_r_val=1.0E-3_dp)
716 31068 : CALL section_add_keyword(section, keyword)
717 31068 : 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 31068 : usage="LIN_SEARCH_STEP_SIZE_GUESS 0.1", default_r_val=1.0_dp)
722 31068 : CALL section_add_keyword(section, keyword)
723 31068 : 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 31068 : usage="PRECOND_FILTER_THRESHOLD 0.1", default_r_val=-1.0_dp)
733 31068 : CALL section_add_keyword(section, keyword)
734 31068 : CALL keyword_release(keyword)
735 :
736 : END IF
737 :
738 72492 : 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 51780 : cg_dai_yuan, cg_hager_zhang])
754 51780 : CALL section_add_keyword(section, keyword)
755 51780 : CALL keyword_release(keyword)
756 :
757 : END IF
758 :
759 51780 : 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 20712 : enum_i_vals=[trustr_steihaug, trustr_cauchy, trustr_dogleg])
770 20712 : CALL section_add_keyword(section, keyword)
771 20712 : 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 20712 : usage="ETA 0.1", default_r_val=0.25_dp)
780 20712 : CALL section_add_keyword(section, keyword)
781 20712 : 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 20712 : usage="MODEL_GRAD_NORM_RATIO 1.E-2", default_r_val=0.01_dp)
788 20712 : CALL section_add_keyword(section, keyword)
789 20712 : CALL keyword_release(keyword)
790 :
791 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_TRUST_RADIUS", &
792 : description="Initial trust radius", &
793 20712 : usage="INITIAL_TRUST_RADIUS 0.1", default_r_val=0.1_dp)
794 20712 : CALL section_add_keyword(section, keyword)
795 20712 : CALL keyword_release(keyword)
796 :
797 : CALL keyword_create(keyword, __LOCATION__, name="MAX_TRUST_RADIUS", &
798 : description="Maximum allowed trust radius", &
799 20712 : usage="MAX_TRUST_RADIUS 1.0", default_r_val=2.0_dp)
800 20712 : CALL section_add_keyword(section, keyword)
801 20712 : CALL keyword_release(keyword)
802 :
803 : END IF
804 :
805 72492 : 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 10356 : SUBROUTINE create_matrix_iterate_section(section)
815 :
816 : TYPE(section_type), POINTER :: section
817 :
818 : TYPE(keyword_type), POINTER :: keyword
819 :
820 10356 : CPASSERT(.NOT. ASSOCIATED(section))
821 10356 : 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 10356 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
827 :
828 10356 : 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 10356 : usage="EPS_TARGET_FACTOR 100.0", default_r_val=10.0_dp)
834 10356 : CALL section_add_keyword(section, keyword)
835 10356 : CALL keyword_release(keyword)
836 :
837 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
838 : description="Threshold for Lanczos eigenvalue estimation.", &
839 10356 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
840 10356 : CALL section_add_keyword(section, keyword)
841 10356 : 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 10356 : usage="ORDER_LANCZOS 5", default_i_val=3)
846 10356 : CALL section_add_keyword(section, keyword)
847 10356 : CALL keyword_release(keyword)
848 :
849 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
850 : description="Maximum number of Lanczos iterations.", &
851 10356 : usage="MAX_ITER_LANCZOS 64", default_i_val=128)
852 10356 : CALL section_add_keyword(section, keyword)
853 10356 : CALL keyword_release(keyword)
854 :
855 10356 : 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 10356 : SUBROUTINE create_penalty_section(section)
865 :
866 : TYPE(section_type), POINTER :: section
867 :
868 : TYPE(keyword_type), POINTER :: keyword
869 :
870 10356 : CPASSERT(.NOT. ASSOCIATED(section))
871 10356 : NULLIFY (section)
872 :
873 : CALL section_create(section, __LOCATION__, name="PENALTY", &
874 : description="Add penalty terms to the energy functional.", &
875 10356 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
876 :
877 10356 : 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 10356 : default_i_val=op_loc_berry)
886 10356 : CALL section_add_keyword(section, keyword)
887 10356 : CALL keyword_release(keyword)
888 :
889 : CALL keyword_create(keyword, __LOCATION__, name="PENALTY_STRENGTH", &
890 : description="Strength of the orthogonalization penalty", &
891 10356 : usage="PENALTY_STRENGTH 1.1", default_r_val=1.1_dp)
892 10356 : CALL section_add_keyword(section, keyword)
893 10356 : 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 10356 : usage="PENALTY_STRENGTH_DECREASE_FACTOR 1.1", default_r_val=1.1_dp)
898 10356 : CALL section_add_keyword(section, keyword)
899 10356 : 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 10356 : usage="DETERMINANT_TOLERANCE 1.0E-4", default_r_val=1.0E-3_dp)
905 10356 : CALL section_add_keyword(section, keyword)
906 10356 : CALL keyword_release(keyword)
907 :
908 : CALL keyword_create(keyword, __LOCATION__, name="FINAL_DETERMINANT", &
909 : description="The final determinant that obtained after optimization.", &
910 10356 : usage="FINAL_DETERMINANT 0.1", default_r_val=0.1_dp)
911 10356 : CALL section_add_keyword(section, keyword)
912 10356 : 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 10356 : usage="COMPACTIFICATION_FILTER_START 1.e-6", default_r_val=-1.0_dp)
917 10356 : CALL section_add_keyword(section, keyword)
918 10356 : CALL keyword_release(keyword)
919 :
920 : CALL keyword_create(keyword, __LOCATION__, name="VIRTUAL_NLMOS", &
921 : description="Localize virtual oribtals", &
922 10356 : usage="VIRTUAL_NLMOS .TRUE.", default_l_val=.FALSE.)
923 10356 : CALL section_add_keyword(section, keyword)
924 10356 : CALL keyword_release(keyword)
925 :
926 10356 : 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 10356 : 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 10356 : CPASSERT(.NOT. ASSOCIATED(section))
943 10356 : 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 31068 : citations=[Khaliullin2007, Khaliullin2008])
949 :
950 10356 : 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 10356 : lone_keyword_l_val=.TRUE.)
957 10356 : CALL section_add_keyword(section, keyword)
958 10356 : 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 10356 : almo_frz_crystal])
973 10356 : CALL section_add_keyword(section, keyword)
974 10356 : CALL keyword_release(keyword)
975 :
976 10356 : NULLIFY (subsection)
977 10356 : CALL create_almo_print_section(subsection)
978 10356 : CALL section_add_subsection(section, subsection)
979 10356 : CALL section_release(subsection)
980 :
981 10356 : 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 10356 : SUBROUTINE create_almo_fragment_section(section)
991 :
992 : TYPE(section_type), POINTER :: section
993 :
994 : TYPE(keyword_type), POINTER :: keyword
995 :
996 10356 : CPASSERT(.NOT. ASSOCIATED(section))
997 10356 : NULLIFY (section)
998 :
999 : CALL section_create(section, __LOCATION__, name="FRAGMENT", &
1000 : description="Specifies the caracteristics of "// &
1001 : "each fragments.", &
1002 10356 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
1003 10356 : NULLIFY (keyword)
1004 :
1005 : CALL keyword_create(keyword, __LOCATION__, name="_FRAGMENT_PARAMETERS_", &
1006 : description="Defines the index of the fragment.", &
1007 10356 : usage="_FRAGMENT_PARAMETERS_ <INTEGER>", n_var=1, default_i_val=0)
1008 10356 : CALL section_add_keyword(section, keyword)
1009 10356 : CALL keyword_release(keyword)
1010 :
1011 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1012 : description="Specifies the charge of a fragment.", &
1013 10356 : usage="CHARGE 1", default_i_val=0)
1014 10356 : CALL section_add_keyword(section, keyword)
1015 10356 : 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 20712 : default_i_val=1) ! this default value is just a flag to get the above
1025 10356 : CALL section_add_keyword(section, keyword)
1026 10356 : CALL keyword_release(keyword)
1027 :
1028 10356 : 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 10356 : SUBROUTINE create_almo_print_section(section)
1038 :
1039 : TYPE(section_type), POINTER :: section
1040 :
1041 : TYPE(section_type), POINTER :: print_key
1042 :
1043 10356 : CPASSERT(.NOT. ASSOCIATED(section))
1044 10356 : NULLIFY (section, print_key)
1045 :
1046 : CALL section_create(section, __LOCATION__, name="PRINT", &
1047 : description="Controls printing of detailed ALMO decomosition analysis results", &
1048 10356 : 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 10356 : filename="EDA")
1059 10356 : CALL section_add_subsection(section, print_key)
1060 10356 : 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 10356 : filename="CTA")
1070 10356 : CALL section_add_subsection(section, print_key)
1071 10356 : CALL section_release(print_key)
1072 :
1073 10356 : END SUBROUTINE create_almo_print_section
1074 :
1075 : END MODULE input_cp2k_almo
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