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 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 cp_units, ONLY: cp_unit_to_cp2k
22 : USE input_constants, ONLY: &
23 : bqb_opt_exhaustive, bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, &
24 : ec_diagonalization, ec_functional_dc, ec_functional_ext, ec_functional_harris, &
25 : ec_ls_solver, ec_matrix_sign, ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, &
26 : ec_ot_diag, ec_ot_gs, kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, &
27 : ls_s_inversion_hotelling, ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, &
28 : ls_s_preconditioner_molecular, ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, &
29 : ls_scf_sign_ns, ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, &
30 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
31 : ot_precond_s_inverse, precond_mlp
32 : USE input_cp2k_mm, ONLY: create_dipoles_section
33 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
34 : USE input_cp2k_xc, ONLY: create_xc_section
35 : USE input_keyword_types, ONLY: keyword_create,&
36 : keyword_release,&
37 : keyword_type
38 : USE input_section_types, ONLY: section_add_keyword,&
39 : section_add_subsection,&
40 : section_create,&
41 : section_release,&
42 : section_type
43 : USE input_val_types, ONLY: char_t,&
44 : integer_t,&
45 : real_t
46 : USE kinds, ONLY: dp
47 : USE string_utilities, ONLY: s2a
48 : #include "./base/base_uses.f90"
49 :
50 : IMPLICIT NONE
51 : PRIVATE
52 :
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
54 :
55 : PUBLIC :: create_ec_section
56 :
57 : CONTAINS
58 :
59 : ! **************************************************************************************************
60 : !> \brief creates the ENERGY CORRECTION section
61 : !> \param section ...
62 : !> \author JGH
63 : ! **************************************************************************************************
64 9552 : SUBROUTINE create_ec_section(section)
65 : TYPE(section_type), POINTER :: section
66 :
67 : TYPE(keyword_type), POINTER :: keyword
68 : TYPE(section_type), POINTER :: subsection
69 :
70 9552 : CPASSERT(.NOT. ASSOCIATED(section))
71 :
72 9552 : NULLIFY (keyword)
73 : CALL section_create(section, __LOCATION__, name="ENERGY_CORRECTION", &
74 : description="Sets the various options for the Energy Correction", &
75 9552 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
76 :
77 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
78 : description="Controls the activation of the energy_correction", &
79 : usage="&ENERGY_CORRECTION T", &
80 : default_l_val=.FALSE., &
81 9552 : lone_keyword_l_val=.TRUE.)
82 9552 : CALL section_add_keyword(section, keyword)
83 9552 : CALL keyword_release(keyword)
84 :
85 : ! add a special XC section
86 9552 : NULLIFY (subsection)
87 9552 : CALL create_xc_section(subsection)
88 9552 : CALL section_add_subsection(section, subsection)
89 9552 : CALL section_release(subsection)
90 :
91 : ! add a section for solver keywords
92 9552 : NULLIFY (subsection)
93 9552 : CALL create_ec_solver_section(subsection)
94 9552 : CALL section_add_subsection(section, subsection)
95 9552 : CALL section_release(subsection)
96 :
97 : ! add a print section for properties
98 9552 : NULLIFY (subsection)
99 9552 : CALL create_ec_print_section(subsection)
100 9552 : CALL section_add_subsection(section, subsection)
101 9552 : CALL section_release(subsection)
102 :
103 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FUNCTIONAL", &
104 : description="Functional used in energy correction", &
105 : usage="ENERGY_FUNCTIONAL HARRIS", &
106 : default_i_val=ec_functional_harris, &
107 : enum_c_vals=s2a("HARRIS", "DCDFT", "EXTERNAL"), &
108 : enum_desc=s2a("Harris functional", &
109 : "Density-corrected DFT", &
110 : "External calculated energy"), &
111 9552 : enum_i_vals=[ec_functional_harris, ec_functional_dc, ec_functional_ext])
112 9552 : CALL section_add_keyword(section, keyword)
113 9552 : CALL keyword_release(keyword)
114 :
115 : CALL keyword_create(keyword, __LOCATION__, name="HARRIS_BASIS", &
116 : description="Specifies the type of basis to be used for the KG energy correction. "// &
117 : "Options are: (1) the default orbital basis (ORBITAL); "// &
118 : "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
119 : "(3) the basis set labeled in Kind section (HARRIS)", &
120 : usage="HARRIS_BASIS ORBITAL", &
121 9552 : type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
122 9552 : CALL section_add_keyword(section, keyword)
123 9552 : CALL keyword_release(keyword)
124 :
125 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
126 : description="Additional output to debug energy correction forces.", &
127 9552 : usage="DEBUG_FORCES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
128 9552 : CALL section_add_keyword(section, keyword)
129 9552 : CALL keyword_release(keyword)
130 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_STRESS", &
131 : description="Additional output to debug energy correction forces.", &
132 9552 : usage="DEBUG_STRESS T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
133 9552 : CALL section_add_keyword(section, keyword)
134 9552 : CALL keyword_release(keyword)
135 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_EXTERNAL_METHOD", &
136 : description="Uses an internal pseudo-energy to test EXTERNAL energy method.", &
137 9552 : usage="DEBUG_EXTERNAL_METHOD T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
138 9552 : CALL section_add_keyword(section, keyword)
139 9552 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_EC", &
142 : description="Skip EC calculation if ground-state calculation has not converged.", &
143 9552 : usage="SKIP_EC T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
144 9552 : CALL section_add_keyword(section, keyword)
145 9552 : CALL keyword_release(keyword)
146 :
147 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
148 : description="Use modified atomic orbitals (MAO) to solve Harris equation", &
149 9552 : usage="MAO T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
150 9552 : CALL section_add_keyword(section, keyword)
151 9552 : CALL keyword_release(keyword)
152 :
153 : CALL keyword_create(keyword, __LOCATION__, name="MAO_MAX_ITER", &
154 : description="Maximum iterations in MAO optimization. ", &
155 9552 : usage="MAO_MAX_ITER 100 ", default_i_val=0)
156 9552 : CALL section_add_keyword(section, keyword)
157 9552 : CALL keyword_release(keyword)
158 :
159 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS_GRAD", &
160 : description="Threshold used for MAO iterations. ", &
161 9552 : usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0E-5_dp)
162 9552 : CALL section_add_keyword(section, keyword)
163 9552 : CALL keyword_release(keyword)
164 :
165 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS1", &
166 : description="Occupation threshold used to determine number of MAOs."// &
167 : " KIND section MAO keyword sets the minimum.", &
168 9552 : usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
169 9552 : CALL section_add_keyword(section, keyword)
170 9552 : CALL keyword_release(keyword)
171 :
172 : CALL keyword_create(keyword, __LOCATION__, name="MAO_IOLEVEL", &
173 : description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
174 9552 : usage="MAO_IOLEVEL 0 ", default_i_val=1)
175 9552 : CALL section_add_keyword(section, keyword)
176 9552 : CALL keyword_release(keyword)
177 :
178 : CALL keyword_create(keyword, __LOCATION__, &
179 : name="ELECTRONIC_TEMPERATURE", &
180 : variants=s2a("ELEC_TEMP", "FD_TEMP"), &
181 : description="Electronic temperature for Harris functional with "// &
182 : "Fermi-Dirac smearing.", &
183 : repeats=.FALSE., &
184 : n_var=1, &
185 : type_of_var=real_t, &
186 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
187 : unit_str="K", &
188 9552 : usage="ELECTRONIC_TEMPERATURE [K] 300")
189 9552 : CALL section_add_keyword(section, keyword)
190 9552 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
193 : description="Algorithm used to solve KS equation", &
194 : usage="ALGORITHM DIAGONALIZATION", &
195 : default_i_val=ec_diagonalization, &
196 : enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
197 : "TRS4", "TC2", "OT_DIAG"), &
198 : enum_desc=s2a("Diagonalization of KS matrix.", &
199 : "Matrix Sign algorithm", &
200 : "Trace resetting trs4 algorithm", &
201 : "Trace resetting tc2 algorithm", &
202 : "OT diagonalization"), &
203 : enum_i_vals=[ec_diagonalization, ec_matrix_sign, &
204 9552 : ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag])
205 9552 : CALL section_add_keyword(section, keyword)
206 9552 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create(keyword, __LOCATION__, name="FACTORIZATION", &
209 : description="Algorithm used to calculate factorization of overlap matrix", &
210 : usage="FACTORIZATION CHOLESKY", &
211 : default_i_val=kg_cholesky, &
212 : enum_c_vals=s2a("CHOLESKY"), &
213 : enum_desc=s2a("Cholesky factorization of overlap matrix"), &
214 9552 : enum_i_vals=[kg_cholesky])
215 9552 : CALL section_add_keyword(section, keyword)
216 9552 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DEFAULT", &
219 : description="Threshold used for accuracy estimates within energy correction. ", &
220 9552 : usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0E-7_dp)
221 9552 : CALL section_add_keyword(section, keyword)
222 9552 : CALL keyword_release(keyword)
223 :
224 : ! Keywords for LS solver of Harris functional
225 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
226 : description="Threshold used for filtering matrix operations.", &
227 9552 : usage="EPS_FILTER 1.0E-12", default_r_val=1.0E-12_dp)
228 9552 : CALL section_add_keyword(section, keyword)
229 9552 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
232 : description="Threshold used for lanczos estimates.", &
233 9552 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
234 9552 : CALL section_add_keyword(section, keyword)
235 9552 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
238 : description="Maximum number of lanczos iterations.", &
239 9552 : usage="MAX_ITER_LANCZOS ", default_i_val=128)
240 9552 : CALL section_add_keyword(section, keyword)
241 9552 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
244 : description="Value (or initial guess) for the chemical potential,"// &
245 : " i.e. some suitable energy between HOMO and LUMO energy.", &
246 9552 : usage="MU 0.0", default_r_val=-0.1_dp)
247 9552 : CALL section_add_keyword(section, keyword)
248 9552 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MU", &
251 : description="Should the calculation be performed at fixed chemical potential,"// &
252 : " or should it be found fixing the number of electrons", &
253 9552 : usage="FIXED_MU .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
254 9552 : CALL section_add_keyword(section, keyword)
255 9552 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
258 : description="Preconditions S with some appropriate form.", &
259 : usage="S_PRECONDITIONER MOLECULAR", &
260 : default_i_val=ls_s_preconditioner_atomic, &
261 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
262 : enum_desc=s2a("No preconditioner", &
263 : "Using atomic blocks", &
264 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
265 9552 : enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
266 9552 : CALL section_add_keyword(section, keyword)
267 9552 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
270 : description="Method for the caclulation of the sqrt of S.", &
271 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
272 : default_i_val=ls_s_sqrt_ns, &
273 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
274 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
275 : "Using the p-th root method."), &
276 9552 : enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
277 9552 : CALL section_add_keyword(section, keyword)
278 9552 : CALL keyword_release(keyword)
279 :
280 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
281 : variants=s2a("SIGN_SQRT_ORDER"), &
282 : description="Order of the iteration method for the calculation of the sqrt of S.", &
283 9552 : usage="S_SQRT_ORDER 3", default_i_val=3)
284 9552 : CALL section_add_keyword(section, keyword)
285 9552 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_METHOD", &
288 : description="Method used for the computation of the sign matrix.", &
289 : usage="SIGN_METHOD NEWTONSCHULZ", &
290 : default_i_val=ls_scf_sign_ns, &
291 : citations=[VandeVondele2012, Niklasson2003], &
292 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
293 : enum_desc=s2a("Newton-Schulz iteration.", &
294 : "p-th order root iteration"), &
295 28656 : enum_i_vals=[ls_scf_sign_ns, ls_scf_sign_proot])
296 9552 : CALL section_add_keyword(section, keyword)
297 9552 : CALL keyword_release(keyword)
298 :
299 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_ORDER", &
300 : description="Order of the method used for the computation of the sign matrix.", &
301 : usage="SIGN_ORDER 2", &
302 9552 : default_i_val=2)
303 9552 : CALL section_add_keyword(section, keyword)
304 9552 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="DYNAMIC_THRESHOLD", &
307 : description="Should the threshold for the purification be chosen dynamically", &
308 9552 : usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
309 9552 : CALL section_add_keyword(section, keyword)
310 9552 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="NON_MONOTONIC", &
313 : description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
314 9552 : usage="NON_MONOTONIC .TRUE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
315 9552 : CALL section_add_keyword(section, keyword)
316 9552 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create( &
319 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
320 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
321 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
322 : "Furthermore, since screening is on matrix blocks, "// &
323 : "slightly more accurate results can be expected with molecular.", &
324 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
325 : default_i_val=ls_cluster_atomic, &
326 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
327 : enum_desc=s2a("Using atomic blocks", &
328 : "Using molecular blocks."), &
329 9552 : enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
330 9552 : CALL section_add_keyword(section, keyword)
331 9552 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
334 : description="Method used to compute the inverse of S.", &
335 : usage="S_INVERSION MOLECULAR", &
336 : default_i_val=ls_s_inversion_sign_sqrt, &
337 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
338 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
339 : "Using the Hotellign iteration."), &
340 9552 : enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
341 9552 : CALL section_add_keyword(section, keyword)
342 9552 : CALL keyword_release(keyword)
343 :
344 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_ALL_SPARSITIES", &
345 : description="Run the sparsity report at the end of the SCF", &
346 9552 : usage="REPORT_ALL_SPARSITIES", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
347 9552 : CALL section_add_keyword(section, keyword)
348 9552 : CALL keyword_release(keyword)
349 :
350 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_S_INV", &
351 : description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
352 9552 : usage="CHECK_S_INV", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
353 9552 : CALL section_add_keyword(section, keyword)
354 9552 : CALL keyword_release(keyword)
355 :
356 : CALL keyword_create(keyword, __LOCATION__, name="OT_INITIAL_GUESS", &
357 : description="Initial guess of density matrix used for OT Diagonalization", &
358 : usage="OT_INITIAL_GUESS ATOMIC", &
359 : default_i_val=ec_ot_atomic, &
360 : enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
361 : enum_desc=s2a("Generate an atomic density using the atomic code", &
362 : "Using the ground-state density."), &
363 9552 : enum_i_vals=[ec_ot_atomic, ec_ot_gs])
364 9552 : CALL section_add_keyword(section, keyword)
365 9552 : CALL keyword_release(keyword)
366 :
367 : CALL keyword_create( &
368 : keyword, __LOCATION__, &
369 : name="ADMM", &
370 : description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
371 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
372 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
373 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
374 : usage="ADMM", &
375 : default_l_val=.FALSE., &
376 9552 : lone_keyword_l_val=.TRUE.)
377 9552 : CALL section_add_keyword(section, keyword)
378 9552 : CALL keyword_release(keyword)
379 :
380 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESPONSE_FILENAME", &
381 : description="Name of the file that contains response information.", &
382 : usage="EXTERNAL_RESPONSE_FILENAME <FILENAME>", &
383 9552 : default_c_val="TREXIO")
384 9552 : CALL section_add_keyword(section, keyword)
385 9552 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESPONSE_ERROR_FILENAME", &
388 : description="Name of the file that contains response error information.", &
389 : usage="EXTERNAL_RESPONSE_ERROR_FILENAME <FILENAME>", &
390 9552 : default_c_val="TREXIO")
391 9552 : CALL section_add_keyword(section, keyword)
392 9552 : CALL keyword_release(keyword)
393 :
394 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESULT_FILENAME", &
395 : description="Name of the file that contains results from external response calculation.", &
396 : usage="EXTERNAL_RESULT_FILENAME <FILENAME>", &
397 9552 : default_c_val="CP2K_EXRESP.result")
398 9552 : CALL section_add_keyword(section, keyword)
399 9552 : CALL keyword_release(keyword)
400 :
401 : CALL keyword_create( &
402 : keyword, __LOCATION__, &
403 : name="ERROR_ESTIMATION", &
404 : description="Perform an error estimation for the response forces/stress. "// &
405 : "Requires error estimates for the RHS of the response equation from input. ", &
406 : usage="ERROR_ESTIMATION", &
407 : default_l_val=.FALSE., &
408 9552 : lone_keyword_l_val=.TRUE.)
409 9552 : CALL section_add_keyword(section, keyword)
410 9552 : CALL keyword_release(keyword)
411 :
412 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_ESTIMATION_METHOD", &
413 : description="Method used for error estimation: F(ull); D(ifferenc); E(xtrapolate).", &
414 : usage="ERROR_ESTIMATION_METHOD E", &
415 9552 : default_c_val="E")
416 9552 : CALL section_add_keyword(section, keyword)
417 9552 : CALL keyword_release(keyword)
418 :
419 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_CUTOFF", &
420 : description="Cutoff value for error estimation.", &
421 : usage="ERROR_CUTOFF 1.E-6", &
422 9552 : default_r_val=1.E-5_dp)
423 9552 : CALL section_add_keyword(section, keyword)
424 9552 : CALL keyword_release(keyword)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_SUBSPACE_SIZE", &
427 : description="MAX. size of subspace for response vector extrapolation.", &
428 : usage="ERROR_SUBSPACE_SIZE 100", &
429 9552 : default_i_val=250)
430 9552 : CALL section_add_keyword(section, keyword)
431 9552 : CALL keyword_release(keyword)
432 :
433 9552 : END SUBROUTINE create_ec_section
434 :
435 : ! **************************************************************************************************
436 : !> \brief creates the linear scaling solver section
437 : !> \param section ...
438 : !> \author Joost VandeVondele [2010-10], JGH [2019-12]
439 : ! **************************************************************************************************
440 9552 : SUBROUTINE create_ec_solver_section(section)
441 : TYPE(section_type), POINTER :: section
442 :
443 : TYPE(keyword_type), POINTER :: keyword
444 :
445 9552 : CPASSERT(.NOT. ASSOCIATED(section))
446 : CALL section_create(section, __LOCATION__, name="RESPONSE_SOLVER", &
447 : description="Specifies the parameters of the linear scaling solver routines", &
448 : n_keywords=24, n_subsections=3, repeats=.FALSE., &
449 19104 : citations=[VandeVondele2012])
450 :
451 9552 : NULLIFY (keyword)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
454 : description="Target accuracy for the convergence of the conjugate gradient.", &
455 9552 : usage="EPS 1.e-10", default_r_val=1.e-12_dp)
456 9552 : CALL section_add_keyword(section, keyword)
457 9552 : CALL keyword_release(keyword)
458 :
459 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
460 : description="Threshold used for filtering matrix operations.", &
461 9552 : usage="EPS_FILTER 1.0E-10", default_r_val=1.0E-10_dp)
462 9552 : CALL section_add_keyword(section, keyword)
463 9552 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
466 : description="Threshold used for lanczos estimates.", &
467 9552 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
468 9552 : CALL section_add_keyword(section, keyword)
469 9552 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
472 : description="Maximum number of conjugate gradient iteration "// &
473 : "to be performed for one optimization.", &
474 9552 : usage="MAX_ITER 200", default_i_val=50)
475 9552 : CALL section_add_keyword(section, keyword)
476 9552 : CALL keyword_release(keyword)
477 :
478 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
479 : description="Maximum number of lanczos iterations.", &
480 9552 : usage="MAX_ITER_LANCZOS 128", default_i_val=128)
481 9552 : CALL section_add_keyword(section, keyword)
482 9552 : CALL keyword_release(keyword)
483 :
484 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
485 : description="Algorithm used to solve response equation. "// &
486 : "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
487 : "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
488 : usage="METHOD SOLVER", &
489 : default_i_val=ec_ls_solver, &
490 : enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
491 : enum_desc=s2a("Solver based on MO (vector) formalism", &
492 : "Solver based on density matrix formalism"), &
493 9552 : enum_i_vals=[ec_mo_solver, ec_ls_solver])
494 9552 : CALL section_add_keyword(section, keyword)
495 9552 : CALL keyword_release(keyword)
496 :
497 : CALL keyword_create( &
498 : keyword, __LOCATION__, name="PRECONDITIONER", &
499 : description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
500 : "They differ in effectiveness, cost of construction, cost of application. "// &
501 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
502 : "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
503 : usage="PRECONDITIONER FULL_ALL", &
504 : default_i_val=precond_mlp, &
505 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
506 : "MULTI_LEVEL", "NONE"), &
507 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
508 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
509 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
510 : "make_preconditioner would dominate the total computational cost.", &
511 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
512 : "but cheaper to construct, "// &
513 : "might be somewhat less robust. Recommended for large systems.", &
514 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
515 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
516 : "use for very large systems.", &
517 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
518 : "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
519 : "skip preconditioning"), &
520 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
521 9552 : ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none])
522 9552 : CALL section_add_keyword(section, keyword)
523 9552 : CALL keyword_release(keyword)
524 :
525 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
526 : description="Preconditions S with some appropriate form.", &
527 : usage="S_PRECONDITIONER MOLECULAR", &
528 : default_i_val=ls_s_preconditioner_atomic, &
529 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
530 : enum_desc=s2a("No preconditioner", &
531 : "Using atomic blocks", &
532 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
533 9552 : enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
534 9552 : CALL section_add_keyword(section, keyword)
535 9552 : CALL keyword_release(keyword)
536 :
537 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
538 : description="Method for the caclulation of the sqrt of S.", &
539 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
540 : default_i_val=ls_s_sqrt_ns, &
541 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
542 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
543 : "Using the p-th root method."), &
544 9552 : enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
545 9552 : CALL section_add_keyword(section, keyword)
546 9552 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
549 : variants=s2a("SIGN_SQRT_ORDER"), &
550 : description="Order of the iteration method for the calculation of the sqrt of S.", &
551 9552 : usage="S_SQRT_ORDER 3", default_i_val=3)
552 9552 : CALL section_add_keyword(section, keyword)
553 9552 : CALL keyword_release(keyword)
554 :
555 : CALL keyword_create( &
556 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
557 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
558 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
559 : "Furthermore, since screening is on matrix blocks, "// &
560 : "slightly more accurate results can be expected with molecular.", &
561 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
562 : default_i_val=ls_cluster_atomic, &
563 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
564 : enum_desc=s2a("Using atomic blocks", &
565 : "Using molecular blocks."), &
566 9552 : enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
567 9552 : CALL section_add_keyword(section, keyword)
568 9552 : CALL keyword_release(keyword)
569 :
570 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
571 : description="Method used to compute the inverse of S.", &
572 : usage="S_INVERSION MOLECULAR", &
573 : default_i_val=ls_s_inversion_sign_sqrt, &
574 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
575 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
576 : "Using the Hotellign iteration."), &
577 9552 : enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
578 9552 : CALL section_add_keyword(section, keyword)
579 9552 : CALL keyword_release(keyword)
580 :
581 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
582 : description="Restart the response calculation if the restart file exists", &
583 : usage="RESTART", &
584 9552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
585 9552 : CALL section_add_keyword(section, keyword)
586 9552 : CALL keyword_release(keyword)
587 :
588 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
589 : description="Restart the conjugate gradient after the specified number of iterations.", &
590 9552 : usage="RESTART_EVERY 50", default_i_val=50)
591 9552 : CALL section_add_keyword(section, keyword)
592 9552 : CALL keyword_release(keyword)
593 :
594 9552 : END SUBROUTINE create_ec_solver_section
595 :
596 : ! **************************************************************************************************
597 : !> \brief Create the print dft section
598 : !> \param section the section to create
599 : !> \author fbelle - from create_print_dft_section
600 : ! **************************************************************************************************
601 9552 : SUBROUTINE create_ec_print_section(section)
602 : TYPE(section_type), POINTER :: section
603 :
604 : TYPE(keyword_type), POINTER :: keyword
605 : TYPE(section_type), POINTER :: print_key
606 :
607 9552 : CPASSERT(.NOT. ASSOCIATED(section))
608 : CALL section_create(section, __LOCATION__, name="PRINT", &
609 : description="Section of possible print options in EC code.", &
610 9552 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
611 :
612 9552 : NULLIFY (print_key, keyword)
613 :
614 : ! Output of BQB volumetric files
615 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
616 : description="Controls the output of the electron density to the losslessly"// &
617 : " compressed BQB file format, see [Brehm2018]"// &
618 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
619 : " Currently does not work with changing cell vector (NpT ensemble).", &
620 : print_level=debug_print_level + 1, filename="", &
621 19104 : citations=[Brehm2018])
622 :
623 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
624 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
625 9552 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
626 9552 : CALL section_add_keyword(print_key, keyword)
627 9552 : CALL keyword_release(keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
630 : description="Stores the step number and simulation time in the comment line of each BQB"// &
631 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
632 9552 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
633 9552 : CALL section_add_keyword(print_key, keyword)
634 9552 : CALL keyword_release(keyword)
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
637 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
638 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
639 9552 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
640 9552 : CALL section_add_keyword(print_key, keyword)
641 9552 : CALL keyword_release(keyword)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
644 : description="Specify this keyword to overwrite the output BQB file if"// &
645 : " it already exists. By default, the data is appended to an existing file.", &
646 9552 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
647 9552 : CALL section_add_keyword(print_key, keyword)
648 9552 : CALL keyword_release(keyword)
649 :
650 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
651 : description="Controls how many previous steps are taken into account for extrapolation in"// &
652 : " compression. Use a value of 1 to compress the frames independently.", &
653 9552 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
654 9552 : CALL section_add_keyword(print_key, keyword)
655 9552 : CALL keyword_release(keyword)
656 :
657 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
658 : description="Allows to supply previously optimized compression parameters via a"// &
659 : " parameter key (alphanumeric character sequence starting with 'at')."// &
660 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
661 : " assume it is a variable name in the input", &
662 9552 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
663 9552 : CALL section_add_keyword(print_key, keyword)
664 9552 : CALL keyword_release(keyword)
665 :
666 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
667 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
668 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
669 : default_i_val=bqb_opt_quick, &
670 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
671 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
672 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
673 9552 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
674 9552 : CALL section_add_keyword(print_key, keyword)
675 9552 : CALL keyword_release(keyword)
676 :
677 9552 : CALL section_add_subsection(section, print_key)
678 9552 : CALL section_release(print_key)
679 :
680 : ! Voronoi Integration via LibVori
681 9552 : NULLIFY (print_key)
682 9552 : CALL create_print_voronoi_section(print_key)
683 9552 : CALL section_add_subsection(section, print_key)
684 9552 : CALL section_release(print_key)
685 :
686 : !Printing of Moments
687 9552 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
688 : CALL keyword_create( &
689 : keyword, __LOCATION__, &
690 : name="MAX_MOMENT", &
691 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
692 : usage="MAX_MOMENT {integer}", &
693 : repeats=.FALSE., &
694 : n_var=1, &
695 : type_of_var=integer_t, &
696 9552 : default_i_val=1)
697 9552 : CALL section_add_keyword(print_key, keyword)
698 9552 : CALL keyword_release(keyword)
699 : CALL keyword_create(keyword, __LOCATION__, &
700 : name="MAGNETIC", &
701 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
702 : usage="MAGNETIC yes", &
703 : repeats=.FALSE., &
704 : n_var=1, &
705 : default_l_val=.FALSE., &
706 9552 : lone_keyword_l_val=.TRUE.)
707 9552 : CALL section_add_keyword(print_key, keyword)
708 9552 : CALL keyword_release(keyword)
709 9552 : CALL section_add_subsection(section, print_key)
710 9552 : CALL section_release(print_key)
711 :
712 9552 : END SUBROUTINE create_ec_print_section
713 :
714 : END MODULE input_cp2k_ec
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