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 function that build the dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_ec
15 : USE bibliography, ONLY: Niklasson2003,&
16 : VandeVondele2012,&
17 : brehm2018
18 : USE cp_output_handling, ONLY: cp_print_key_section_create,&
19 : debug_print_level,&
20 : high_print_level
21 : USE input_constants, ONLY: &
22 : bqb_opt_exhaustive, bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, &
23 : ec_diagonalization, ec_functional_dc, ec_functional_harris, ec_ls_solver, ec_matrix_sign, &
24 : ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, ec_ot_diag, ec_ot_gs, &
25 : kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
26 : ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
27 : ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_sign_ns, &
28 : ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
29 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, precond_mlp
30 : USE input_cp2k_mm, ONLY: create_dipoles_section
31 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
32 : USE input_cp2k_xc, ONLY: create_xc_section
33 : USE input_keyword_types, ONLY: keyword_create,&
34 : keyword_release,&
35 : keyword_type
36 : USE input_section_types, ONLY: section_add_keyword,&
37 : section_add_subsection,&
38 : section_create,&
39 : section_release,&
40 : section_type
41 : USE input_val_types, ONLY: char_t,&
42 : integer_t
43 : USE kinds, ONLY: dp
44 : USE string_utilities, ONLY: s2a
45 : #include "./base/base_uses.f90"
46 :
47 : IMPLICIT NONE
48 : PRIVATE
49 :
50 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
51 :
52 : PUBLIC :: create_ec_section
53 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief creates the ENERGY CORRECTION section
58 : !> \param section ...
59 : !> \author JGH
60 : ! **************************************************************************************************
61 8408 : SUBROUTINE create_ec_section(section)
62 : TYPE(section_type), POINTER :: section
63 :
64 : TYPE(keyword_type), POINTER :: keyword
65 : TYPE(section_type), POINTER :: subsection
66 :
67 8408 : CPASSERT(.NOT. ASSOCIATED(section))
68 :
69 8408 : NULLIFY (keyword)
70 : CALL section_create(section, __LOCATION__, name="ENERGY_CORRECTION", &
71 : description="Sets the various options for the Energy Correction", &
72 8408 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
73 :
74 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
75 : description="Controls the activation of the energy_correction", &
76 : usage="&ENERGY_CORRECTION T", &
77 : default_l_val=.FALSE., &
78 8408 : lone_keyword_l_val=.TRUE.)
79 8408 : CALL section_add_keyword(section, keyword)
80 8408 : CALL keyword_release(keyword)
81 :
82 : ! add a special XC section
83 8408 : NULLIFY (subsection)
84 8408 : CALL create_xc_section(subsection)
85 8408 : CALL section_add_subsection(section, subsection)
86 8408 : CALL section_release(subsection)
87 :
88 : ! add a section for solver keywords
89 8408 : NULLIFY (subsection)
90 8408 : CALL create_ec_solver_section(subsection)
91 8408 : CALL section_add_subsection(section, subsection)
92 8408 : CALL section_release(subsection)
93 :
94 : ! add a print section for properties
95 8408 : NULLIFY (subsection)
96 8408 : CALL create_ec_print_section(subsection)
97 8408 : CALL section_add_subsection(section, subsection)
98 8408 : CALL section_release(subsection)
99 :
100 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FUNCTIONAL", &
101 : description="Functional used in energy correction", &
102 : usage="ENERGY_FUNCTIONAL HARRIS", &
103 : default_i_val=ec_functional_harris, &
104 : enum_c_vals=s2a("HARRIS", "DCDFT"), &
105 : enum_desc=s2a("Harris functional", &
106 : "Density-corrected DFT"), &
107 8408 : enum_i_vals=(/ec_functional_harris, ec_functional_dc/))
108 8408 : CALL section_add_keyword(section, keyword)
109 8408 : CALL keyword_release(keyword)
110 :
111 : CALL keyword_create(keyword, __LOCATION__, name="HARRIS_BASIS", &
112 : description="Specifies the type of basis to be used for the KG energy correction. "// &
113 : "Options are: (1) the default orbital basis (ORBITAL); "// &
114 : "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
115 : "(3) the basis set labeled in Kind section (HARRIS)", &
116 : usage="HARRIS_BASIS ORBITAL", &
117 8408 : type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
118 8408 : CALL section_add_keyword(section, keyword)
119 8408 : CALL keyword_release(keyword)
120 :
121 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
122 : description="Additional output to debug energy correction forces.", &
123 8408 : usage="DEBUG_FORCES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
124 8408 : CALL section_add_keyword(section, keyword)
125 8408 : CALL keyword_release(keyword)
126 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_STRESS", &
127 : description="Additional output to debug energy correction forces.", &
128 8408 : usage="DEBUG_STRESS T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
129 8408 : CALL section_add_keyword(section, keyword)
130 8408 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_EC", &
133 : description="Skip EC calculation if ground-state calculation has not converged.", &
134 8408 : usage="SKIP_EC T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
135 8408 : CALL section_add_keyword(section, keyword)
136 8408 : CALL keyword_release(keyword)
137 :
138 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
139 : description="Use modified atomic orbitals (MAO) to solve Harris equation", &
140 8408 : usage="MAO T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
141 8408 : CALL section_add_keyword(section, keyword)
142 8408 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="MAO_MAX_ITER", &
145 : description="Maximum iterations in MAO optimization. ", &
146 8408 : usage="MAO_MAX_ITER 100 ", default_i_val=0)
147 8408 : CALL section_add_keyword(section, keyword)
148 8408 : CALL keyword_release(keyword)
149 :
150 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS_GRAD", &
151 : description="Threshold used for MAO iterations. ", &
152 8408 : usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0E-5_dp)
153 8408 : CALL section_add_keyword(section, keyword)
154 8408 : CALL keyword_release(keyword)
155 :
156 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS1", &
157 : description="Occupation threshold used to determine number of MAOs."// &
158 : " KIND section MAO keyword sets the minimum.", &
159 8408 : usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
160 8408 : CALL section_add_keyword(section, keyword)
161 8408 : CALL keyword_release(keyword)
162 :
163 : CALL keyword_create(keyword, __LOCATION__, name="MAO_IOLEVEL", &
164 : description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
165 8408 : usage="MAO_IOLEVEL 0 ", default_i_val=1)
166 8408 : CALL section_add_keyword(section, keyword)
167 8408 : CALL keyword_release(keyword)
168 :
169 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
170 : description="Algorithm used to solve KS equation", &
171 : usage="ALGORITHM DIAGONALIZATION", &
172 : default_i_val=ec_diagonalization, &
173 : enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
174 : "TRS4", "TC2", "OT_DIAG"), &
175 : enum_desc=s2a("Diagonalization of KS matrix.", &
176 : "Matrix Sign algorithm", &
177 : "Trace resetting trs4 algorithm", &
178 : "Trace resetting tc2 algorithm", &
179 : "OT diagonalization"), &
180 : enum_i_vals=(/ec_diagonalization, ec_matrix_sign, &
181 8408 : ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag/))
182 8408 : CALL section_add_keyword(section, keyword)
183 8408 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="FACTORIZATION", &
186 : description="Algorithm used to calculate factorization of overlap matrix", &
187 : usage="FACTORIZATION CHOLESKY", &
188 : default_i_val=kg_cholesky, &
189 : enum_c_vals=s2a("CHOLESKY"), &
190 : enum_desc=s2a("Cholesky factorization of overlap matrix"), &
191 8408 : enum_i_vals=(/kg_cholesky/))
192 8408 : CALL section_add_keyword(section, keyword)
193 8408 : CALL keyword_release(keyword)
194 :
195 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DEFAULT", &
196 : description="Threshold used for accuracy estimates within energy correction. ", &
197 8408 : usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0E-7_dp)
198 8408 : CALL section_add_keyword(section, keyword)
199 8408 : CALL keyword_release(keyword)
200 :
201 : ! Keywords for LS solver of Harris functional
202 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
203 : description="Threshold used for filtering matrix operations.", &
204 8408 : usage="EPS_FILTER 1.0E-12", default_r_val=1.0E-12_dp)
205 8408 : CALL section_add_keyword(section, keyword)
206 8408 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
209 : description="Threshold used for lanczos estimates.", &
210 8408 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
211 8408 : CALL section_add_keyword(section, keyword)
212 8408 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
215 : description="Maximum number of lanczos iterations.", &
216 8408 : usage="MAX_ITER_LANCZOS ", default_i_val=128)
217 8408 : CALL section_add_keyword(section, keyword)
218 8408 : CALL keyword_release(keyword)
219 :
220 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
221 : description="Value (or initial guess) for the chemical potential,"// &
222 : " i.e. some suitable energy between HOMO and LUMO energy.", &
223 8408 : usage="MU 0.0", default_r_val=-0.1_dp)
224 8408 : CALL section_add_keyword(section, keyword)
225 8408 : CALL keyword_release(keyword)
226 :
227 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MU", &
228 : description="Should the calculation be performed at fixed chemical potential,"// &
229 : " or should it be found fixing the number of electrons", &
230 8408 : usage="FIXED_MU .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
231 8408 : CALL section_add_keyword(section, keyword)
232 8408 : CALL keyword_release(keyword)
233 :
234 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
235 : description="Preconditions S with some appropriate form.", &
236 : usage="S_PRECONDITIONER MOLECULAR", &
237 : default_i_val=ls_s_preconditioner_atomic, &
238 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
239 : enum_desc=s2a("No preconditioner", &
240 : "Using atomic blocks", &
241 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
242 8408 : enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
243 8408 : CALL section_add_keyword(section, keyword)
244 8408 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
247 : description="Method for the caclulation of the sqrt of S.", &
248 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
249 : default_i_val=ls_s_sqrt_ns, &
250 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
251 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
252 : "Using the p-th root method."), &
253 8408 : enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
254 8408 : CALL section_add_keyword(section, keyword)
255 8408 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
258 : variants=s2a("SIGN_SQRT_ORDER"), &
259 : description="Order of the iteration method for the calculation of the sqrt of S.", &
260 8408 : usage="S_SQRT_ORDER 3", default_i_val=3)
261 8408 : CALL section_add_keyword(section, keyword)
262 8408 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_METHOD", &
265 : description="Method used for the computation of the sign matrix.", &
266 : usage="SIGN_METHOD NEWTONSCHULZ", &
267 : default_i_val=ls_scf_sign_ns, &
268 : citations=(/VandeVondele2012, Niklasson2003/), &
269 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
270 : enum_desc=s2a("Newton-Schulz iteration.", &
271 : "p-th order root iteration"), &
272 25224 : enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot/))
273 8408 : CALL section_add_keyword(section, keyword)
274 8408 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_ORDER", &
277 : description="Order of the method used for the computation of the sign matrix.", &
278 : usage="SIGN_ORDER 2", &
279 8408 : default_i_val=2)
280 8408 : CALL section_add_keyword(section, keyword)
281 8408 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="DYNAMIC_THRESHOLD", &
284 : description="Should the threshold for the purification be chosen dynamically", &
285 8408 : usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
286 8408 : CALL section_add_keyword(section, keyword)
287 8408 : CALL keyword_release(keyword)
288 :
289 : CALL keyword_create(keyword, __LOCATION__, name="NON_MONOTONIC", &
290 : description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
291 8408 : usage="NON_MONOTONIC .TRUE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
292 8408 : CALL section_add_keyword(section, keyword)
293 8408 : CALL keyword_release(keyword)
294 :
295 : CALL keyword_create( &
296 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
297 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
298 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
299 : "Furthermore, since screening is on matrix blocks, "// &
300 : "slightly more accurate results can be expected with molecular.", &
301 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
302 : default_i_val=ls_cluster_atomic, &
303 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
304 : enum_desc=s2a("Using atomic blocks", &
305 : "Using molecular blocks."), &
306 8408 : enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
307 8408 : CALL section_add_keyword(section, keyword)
308 8408 : CALL keyword_release(keyword)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
311 : description="Method used to compute the inverse of S.", &
312 : usage="S_PRECONDITIONER MOLECULAR", &
313 : default_i_val=ls_s_inversion_sign_sqrt, &
314 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
315 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
316 : "Using the Hotellign iteration."), &
317 8408 : enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
318 8408 : CALL section_add_keyword(section, keyword)
319 8408 : CALL keyword_release(keyword)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_ALL_SPARSITIES", &
322 : description="Run the sparsity report at the end of the SCF", &
323 8408 : usage="REPORT_ALL_SPARSITIES", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
324 8408 : CALL section_add_keyword(section, keyword)
325 8408 : CALL keyword_release(keyword)
326 :
327 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_S_INV", &
328 : description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
329 8408 : usage="CHECK_S_INV", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
330 8408 : CALL section_add_keyword(section, keyword)
331 8408 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, name="OT_INITIAL_GUESS", &
334 : description="Initial guess of density matrix used for OT Diagonalization", &
335 : usage="OT_INITIAL_GUESS ATOMIC", &
336 : default_i_val=ec_ot_atomic, &
337 : enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
338 : enum_desc=s2a("Generate an atomic density using the atomic code", &
339 : "Using the ground-state density."), &
340 8408 : enum_i_vals=(/ec_ot_atomic, ec_ot_gs/))
341 8408 : CALL section_add_keyword(section, keyword)
342 8408 : CALL keyword_release(keyword)
343 :
344 : CALL keyword_create( &
345 : keyword, __LOCATION__, &
346 : name="ADMM", &
347 : description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
348 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
349 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
350 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
351 : usage="ADMM", &
352 : default_l_val=.FALSE., &
353 8408 : lone_keyword_l_val=.TRUE.)
354 8408 : CALL section_add_keyword(section, keyword)
355 8408 : CALL keyword_release(keyword)
356 :
357 8408 : END SUBROUTINE create_ec_section
358 :
359 : ! **************************************************************************************************
360 : !> \brief creates the linear scaling solver section
361 : !> \param section ...
362 : !> \author Joost VandeVondele [2010-10], JGH [2019-12]
363 : ! **************************************************************************************************
364 8408 : SUBROUTINE create_ec_solver_section(section)
365 : TYPE(section_type), POINTER :: section
366 :
367 : TYPE(keyword_type), POINTER :: keyword
368 :
369 8408 : CPASSERT(.NOT. ASSOCIATED(section))
370 : CALL section_create(section, __LOCATION__, name="RESPONSE_SOLVER", &
371 : description="Specifies the parameters of the linear scaling solver routines", &
372 : n_keywords=24, n_subsections=3, repeats=.FALSE., &
373 16816 : citations=(/VandeVondele2012/))
374 :
375 8408 : NULLIFY (keyword)
376 :
377 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
378 : description="Target accuracy for the convergence of the conjugate gradient.", &
379 8408 : usage="EPS 1.e-10", default_r_val=1.e-12_dp)
380 8408 : CALL section_add_keyword(section, keyword)
381 8408 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
384 : description="Threshold used for filtering matrix operations.", &
385 8408 : usage="EPS_FILTER 1.0E-10", default_r_val=1.0E-10_dp)
386 8408 : CALL section_add_keyword(section, keyword)
387 8408 : CALL keyword_release(keyword)
388 :
389 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
390 : description="Threshold used for lanczos estimates.", &
391 8408 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
392 8408 : CALL section_add_keyword(section, keyword)
393 8408 : CALL keyword_release(keyword)
394 :
395 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
396 : description="Maximum number of conjugate gradient iteration "// &
397 : "to be performed for one optimization.", &
398 8408 : usage="MAX_ITER 200", default_i_val=50)
399 8408 : CALL section_add_keyword(section, keyword)
400 8408 : CALL keyword_release(keyword)
401 :
402 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
403 : description="Maximum number of lanczos iterations.", &
404 8408 : usage="MAX_ITER_LANCZOS 128", default_i_val=128)
405 8408 : CALL section_add_keyword(section, keyword)
406 8408 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
409 : description="Algorithm used to solve response equation. "// &
410 : "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
411 : "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
412 : usage="METHOD SOLVER", &
413 : default_i_val=ec_ls_solver, &
414 : enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
415 : enum_desc=s2a("Solver based on MO (vector) formalism", &
416 : "Solver based on density matrix formalism"), &
417 8408 : enum_i_vals=(/ec_mo_solver, ec_ls_solver/))
418 8408 : CALL section_add_keyword(section, keyword)
419 8408 : CALL keyword_release(keyword)
420 :
421 : CALL keyword_create( &
422 : keyword, __LOCATION__, name="PRECONDITIONER", &
423 : description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
424 : "They differ in effectiveness, cost of construction, cost of application. "// &
425 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
426 : "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
427 : usage="PRECONDITIONER FULL_ALL", &
428 : default_i_val=precond_mlp, &
429 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
430 : "MULTI_LEVEL", "NONE"), &
431 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
432 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
433 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
434 : "make_preconditioner would dominate the total computational cost.", &
435 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
436 : "but cheaper to construct, "// &
437 : "might be somewhat less robust. Recommended for large systems.", &
438 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
439 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
440 : "use for very large systems.", &
441 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
442 : "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
443 : "skip preconditioning"), &
444 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
445 8408 : ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none/))
446 8408 : CALL section_add_keyword(section, keyword)
447 8408 : CALL keyword_release(keyword)
448 :
449 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
450 : description="Preconditions S with some appropriate form.", &
451 : usage="S_PRECONDITIONER MOLECULAR", &
452 : default_i_val=ls_s_preconditioner_atomic, &
453 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
454 : enum_desc=s2a("No preconditioner", &
455 : "Using atomic blocks", &
456 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
457 8408 : enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
458 8408 : CALL section_add_keyword(section, keyword)
459 8408 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
462 : description="Method for the caclulation of the sqrt of S.", &
463 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
464 : default_i_val=ls_s_sqrt_ns, &
465 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
466 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
467 : "Using the p-th root method."), &
468 8408 : enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
469 8408 : CALL section_add_keyword(section, keyword)
470 8408 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
473 : variants=s2a("SIGN_SQRT_ORDER"), &
474 : description="Order of the iteration method for the calculation of the sqrt of S.", &
475 8408 : usage="S_SQRT_ORDER 3", default_i_val=3)
476 8408 : CALL section_add_keyword(section, keyword)
477 8408 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create( &
480 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
481 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
482 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
483 : "Furthermore, since screening is on matrix blocks, "// &
484 : "slightly more accurate results can be expected with molecular.", &
485 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
486 : default_i_val=ls_cluster_atomic, &
487 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
488 : enum_desc=s2a("Using atomic blocks", &
489 : "Using molecular blocks."), &
490 8408 : enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
491 8408 : CALL section_add_keyword(section, keyword)
492 8408 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
495 : description="Method used to compute the inverse of S.", &
496 : usage="S_PRECONDITIONER MOLECULAR", &
497 : default_i_val=ls_s_inversion_sign_sqrt, &
498 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
499 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
500 : "Using the Hotellign iteration."), &
501 8408 : enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
502 8408 : CALL section_add_keyword(section, keyword)
503 8408 : CALL keyword_release(keyword)
504 :
505 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
506 : description="Restart the response calculation if the restart file exists", &
507 : usage="RESTART", &
508 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
509 8408 : CALL section_add_keyword(section, keyword)
510 8408 : CALL keyword_release(keyword)
511 :
512 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
513 : description="Restart the conjugate gradient after the specified number of iterations.", &
514 8408 : usage="RESTART_EVERY 50", default_i_val=50)
515 8408 : CALL section_add_keyword(section, keyword)
516 8408 : CALL keyword_release(keyword)
517 :
518 8408 : END SUBROUTINE create_ec_solver_section
519 :
520 : ! **************************************************************************************************
521 : !> \brief Create the print dft section
522 : !> \param section the section to create
523 : !> \author fbelle - from create_print_dft_section
524 : ! **************************************************************************************************
525 8408 : SUBROUTINE create_ec_print_section(section)
526 : TYPE(section_type), POINTER :: section
527 :
528 : TYPE(keyword_type), POINTER :: keyword
529 : TYPE(section_type), POINTER :: print_key
530 :
531 8408 : CPASSERT(.NOT. ASSOCIATED(section))
532 : CALL section_create(section, __LOCATION__, name="PRINT", &
533 : description="Section of possible print options in EC code.", &
534 8408 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
535 :
536 8408 : NULLIFY (print_key, keyword)
537 :
538 : ! Output of BQB volumetric files
539 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
540 : description="Controls the output of the electron density to the losslessly"// &
541 : " compressed BQB file format, see [Brehm2018]"// &
542 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
543 : " Currently does not work with changing cell vector (NpT ensemble).", &
544 : print_level=debug_print_level + 1, filename="", &
545 16816 : citations=(/Brehm2018/))
546 :
547 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
548 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
549 8408 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
550 8408 : CALL section_add_keyword(print_key, keyword)
551 8408 : CALL keyword_release(keyword)
552 :
553 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
554 : description="Stores the step number and simulation time in the comment line of each BQB"// &
555 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
556 8408 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
557 8408 : CALL section_add_keyword(print_key, keyword)
558 8408 : CALL keyword_release(keyword)
559 :
560 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
561 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
562 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
563 8408 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
564 8408 : CALL section_add_keyword(print_key, keyword)
565 8408 : CALL keyword_release(keyword)
566 :
567 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
568 : description="Specify this keyword to overwrite the output BQB file if"// &
569 : " it already exists. By default, the data is appended to an existing file.", &
570 8408 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
571 8408 : CALL section_add_keyword(print_key, keyword)
572 8408 : CALL keyword_release(keyword)
573 :
574 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
575 : description="Controls how many previous steps are taken into account for extrapolation in"// &
576 : " compression. Use a value of 1 to compress the frames independently.", &
577 8408 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
578 8408 : CALL section_add_keyword(print_key, keyword)
579 8408 : CALL keyword_release(keyword)
580 :
581 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
582 : description="Allows to supply previously optimized compression parameters via a"// &
583 : " parameter key (alphanumeric character sequence starting with 'at')."// &
584 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
585 : " assume it is a variable name in the input", &
586 8408 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
587 8408 : CALL section_add_keyword(print_key, keyword)
588 8408 : CALL keyword_release(keyword)
589 :
590 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
591 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
592 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
593 : default_i_val=bqb_opt_quick, &
594 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
595 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
596 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
597 8408 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
598 8408 : CALL section_add_keyword(print_key, keyword)
599 8408 : CALL keyword_release(keyword)
600 :
601 8408 : CALL section_add_subsection(section, print_key)
602 8408 : CALL section_release(print_key)
603 :
604 : ! Voronoi Integration via LibVori
605 8408 : NULLIFY (print_key)
606 8408 : CALL create_print_voronoi_section(print_key)
607 8408 : CALL section_add_subsection(section, print_key)
608 8408 : CALL section_release(print_key)
609 :
610 : !Printing of Moments
611 8408 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
612 : CALL keyword_create( &
613 : keyword, __LOCATION__, &
614 : name="MAX_MOMENT", &
615 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
616 : usage="MAX_MOMENT {integer}", &
617 : repeats=.FALSE., &
618 : n_var=1, &
619 : type_of_var=integer_t, &
620 8408 : default_i_val=1)
621 8408 : CALL section_add_keyword(print_key, keyword)
622 8408 : CALL keyword_release(keyword)
623 : CALL keyword_create(keyword, __LOCATION__, &
624 : name="MAGNETIC", &
625 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
626 : usage="MAGNETIC yes", &
627 : repeats=.FALSE., &
628 : n_var=1, &
629 : default_l_val=.FALSE., &
630 8408 : lone_keyword_l_val=.TRUE.)
631 8408 : CALL section_add_keyword(print_key, keyword)
632 8408 : CALL keyword_release(keyword)
633 8408 : CALL section_add_subsection(section, print_key)
634 8408 : CALL section_release(print_key)
635 :
636 8408 : END SUBROUTINE create_ec_print_section
637 :
638 : END MODULE input_cp2k_ec
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