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_kpoints, ONLY: create_kpoints_section
33 : USE input_cp2k_mm, ONLY: create_dipoles_section
34 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
35 : USE input_cp2k_xc, ONLY: create_xc_section
36 : USE input_keyword_types, ONLY: keyword_create,&
37 : keyword_release,&
38 : keyword_type
39 : USE input_section_types, ONLY: section_add_keyword,&
40 : section_add_subsection,&
41 : section_create,&
42 : section_release,&
43 : section_type
44 : USE input_val_types, ONLY: char_t,&
45 : integer_t,&
46 : real_t
47 : USE kinds, ONLY: dp
48 : USE string_utilities, ONLY: s2a
49 : #include "./base/base_uses.f90"
50 :
51 : IMPLICIT NONE
52 : PRIVATE
53 :
54 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
55 :
56 : PUBLIC :: create_ec_section
57 :
58 : CONTAINS
59 :
60 : ! **************************************************************************************************
61 : !> \brief creates the ENERGY CORRECTION section
62 : !> \param section ...
63 : !> \author JGH
64 : ! **************************************************************************************************
65 9560 : SUBROUTINE create_ec_section(section)
66 : TYPE(section_type), POINTER :: section
67 :
68 : TYPE(keyword_type), POINTER :: keyword
69 : TYPE(section_type), POINTER :: subsection
70 :
71 9560 : CPASSERT(.NOT. ASSOCIATED(section))
72 :
73 9560 : NULLIFY (keyword)
74 : CALL section_create(section, __LOCATION__, name="ENERGY_CORRECTION", &
75 : description="Sets the various options for the Energy Correction", &
76 9560 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
77 :
78 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
79 : description="Controls the activation of the energy_correction", &
80 : usage="&ENERGY_CORRECTION T", &
81 : default_l_val=.FALSE., &
82 9560 : lone_keyword_l_val=.TRUE.)
83 9560 : CALL section_add_keyword(section, keyword)
84 9560 : CALL keyword_release(keyword)
85 :
86 : ! add a special XC section
87 9560 : NULLIFY (subsection)
88 9560 : CALL create_xc_section(subsection)
89 9560 : CALL section_add_subsection(section, subsection)
90 9560 : CALL section_release(subsection)
91 :
92 : ! add a special kpoint section
93 9560 : NULLIFY (subsection)
94 9560 : CALL create_kpoints_section(subsection)
95 9560 : CALL section_add_subsection(section, subsection)
96 9560 : CALL section_release(subsection)
97 :
98 : ! add a section for solver keywords
99 9560 : NULLIFY (subsection)
100 9560 : CALL create_ec_solver_section(subsection)
101 9560 : CALL section_add_subsection(section, subsection)
102 9560 : CALL section_release(subsection)
103 :
104 : ! add a print section for properties
105 9560 : NULLIFY (subsection)
106 9560 : CALL create_ec_print_section(subsection)
107 9560 : CALL section_add_subsection(section, subsection)
108 9560 : CALL section_release(subsection)
109 :
110 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FUNCTIONAL", &
111 : description="Functional used in energy correction", &
112 : usage="ENERGY_FUNCTIONAL HARRIS", &
113 : default_i_val=ec_functional_harris, &
114 : enum_c_vals=s2a("HARRIS", "DCDFT", "EXTERNAL"), &
115 : enum_desc=s2a("Harris functional", &
116 : "Density-corrected DFT", &
117 : "External calculated energy"), &
118 9560 : enum_i_vals=[ec_functional_harris, ec_functional_dc, ec_functional_ext])
119 9560 : CALL section_add_keyword(section, keyword)
120 9560 : CALL keyword_release(keyword)
121 :
122 : CALL keyword_create(keyword, __LOCATION__, name="HARRIS_BASIS", &
123 : description="Specifies the type of basis to be used for the KG energy correction. "// &
124 : "Options are: (1) the default orbital basis (ORBITAL); "// &
125 : "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
126 : "(3) the basis set labeled in Kind section (HARRIS)", &
127 : usage="HARRIS_BASIS ORBITAL", &
128 9560 : type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
129 9560 : CALL section_add_keyword(section, keyword)
130 9560 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
133 : description="Additional output to debug energy correction forces.", &
134 9560 : usage="DEBUG_FORCES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
135 9560 : CALL section_add_keyword(section, keyword)
136 9560 : CALL keyword_release(keyword)
137 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_STRESS", &
138 : description="Additional output to debug energy correction forces.", &
139 9560 : usage="DEBUG_STRESS T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
140 9560 : CALL section_add_keyword(section, keyword)
141 9560 : CALL keyword_release(keyword)
142 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_EXTERNAL_METHOD", &
143 : description="Uses an internal pseudo-energy to test EXTERNAL energy method.", &
144 9560 : usage="DEBUG_EXTERNAL_METHOD T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
145 9560 : CALL section_add_keyword(section, keyword)
146 9560 : CALL keyword_release(keyword)
147 :
148 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_EC", &
149 : description="Skip EC calculation if ground-state calculation has not converged.", &
150 9560 : usage="SKIP_EC T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
151 9560 : CALL section_add_keyword(section, keyword)
152 9560 : CALL keyword_release(keyword)
153 :
154 : CALL keyword_create(keyword, __LOCATION__, name="MAO", &
155 : description="Use modified atomic orbitals (MAO) to solve Harris equation", &
156 9560 : usage="MAO T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
157 9560 : CALL section_add_keyword(section, keyword)
158 9560 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, name="MAO_MAX_ITER", &
161 : description="Maximum iterations in MAO optimization. ", &
162 9560 : usage="MAO_MAX_ITER 100 ", default_i_val=0)
163 9560 : CALL section_add_keyword(section, keyword)
164 9560 : CALL keyword_release(keyword)
165 :
166 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS_GRAD", &
167 : description="Threshold used for MAO iterations. ", &
168 9560 : usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0E-5_dp)
169 9560 : CALL section_add_keyword(section, keyword)
170 9560 : CALL keyword_release(keyword)
171 :
172 : CALL keyword_create(keyword, __LOCATION__, name="MAO_EPS1", &
173 : description="Occupation threshold used to determine number of MAOs."// &
174 : " KIND section MAO keyword sets the minimum.", &
175 9560 : usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
176 9560 : CALL section_add_keyword(section, keyword)
177 9560 : CALL keyword_release(keyword)
178 :
179 : CALL keyword_create(keyword, __LOCATION__, name="MAO_IOLEVEL", &
180 : description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
181 9560 : usage="MAO_IOLEVEL 0 ", default_i_val=1)
182 9560 : CALL section_add_keyword(section, keyword)
183 9560 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, &
186 : name="ELECTRONIC_TEMPERATURE", &
187 : variants=s2a("ELEC_TEMP", "FD_TEMP"), &
188 : description="Electronic temperature for Harris functional with "// &
189 : "Fermi-Dirac smearing.", &
190 : repeats=.FALSE., &
191 : n_var=1, &
192 : type_of_var=real_t, &
193 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
194 : unit_str="K", &
195 9560 : usage="ELECTRONIC_TEMPERATURE [K] 300")
196 9560 : CALL section_add_keyword(section, keyword)
197 9560 : CALL keyword_release(keyword)
198 :
199 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
200 : description="Algorithm used to solve KS equation", &
201 : usage="ALGORITHM DIAGONALIZATION", &
202 : default_i_val=ec_diagonalization, &
203 : enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
204 : "TRS4", "TC2", "OT_DIAG"), &
205 : enum_desc=s2a("Diagonalization of KS matrix.", &
206 : "Matrix Sign algorithm", &
207 : "Trace resetting trs4 algorithm", &
208 : "Trace resetting tc2 algorithm", &
209 : "OT diagonalization"), &
210 : enum_i_vals=[ec_diagonalization, ec_matrix_sign, &
211 9560 : ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag])
212 9560 : CALL section_add_keyword(section, keyword)
213 9560 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, name="FACTORIZATION", &
216 : description="Algorithm used to calculate factorization of overlap matrix", &
217 : usage="FACTORIZATION CHOLESKY", &
218 : default_i_val=kg_cholesky, &
219 : enum_c_vals=s2a("CHOLESKY"), &
220 : enum_desc=s2a("Cholesky factorization of overlap matrix"), &
221 9560 : enum_i_vals=[kg_cholesky])
222 9560 : CALL section_add_keyword(section, keyword)
223 9560 : CALL keyword_release(keyword)
224 :
225 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DEFAULT", &
226 : description="Threshold used for accuracy estimates within energy correction. ", &
227 9560 : usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0E-7_dp)
228 9560 : CALL section_add_keyword(section, keyword)
229 9560 : CALL keyword_release(keyword)
230 :
231 : ! Keywords for LS solver of Harris functional
232 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
233 : description="Threshold used for filtering matrix operations.", &
234 9560 : usage="EPS_FILTER 1.0E-12", default_r_val=1.0E-12_dp)
235 9560 : CALL section_add_keyword(section, keyword)
236 9560 : CALL keyword_release(keyword)
237 :
238 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
239 : description="Threshold used for lanczos estimates.", &
240 9560 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
241 9560 : CALL section_add_keyword(section, keyword)
242 9560 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
245 : description="Maximum number of lanczos iterations.", &
246 9560 : usage="MAX_ITER_LANCZOS ", default_i_val=128)
247 9560 : CALL section_add_keyword(section, keyword)
248 9560 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
251 : description="Value (or initial guess) for the chemical potential,"// &
252 : " i.e. some suitable energy between HOMO and LUMO energy.", &
253 9560 : usage="MU 0.0", default_r_val=-0.1_dp)
254 9560 : CALL section_add_keyword(section, keyword)
255 9560 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MU", &
258 : description="Should the calculation be performed at fixed chemical potential,"// &
259 : " or should it be found fixing the number of electrons", &
260 9560 : usage="FIXED_MU .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
261 9560 : CALL section_add_keyword(section, keyword)
262 9560 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
265 : description="Preconditions S with some appropriate form.", &
266 : usage="S_PRECONDITIONER MOLECULAR", &
267 : default_i_val=ls_s_preconditioner_atomic, &
268 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
269 : enum_desc=s2a("No preconditioner", &
270 : "Using atomic blocks", &
271 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
272 9560 : enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
273 9560 : CALL section_add_keyword(section, keyword)
274 9560 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
277 : description="Method for the caclulation of the sqrt of S.", &
278 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
279 : default_i_val=ls_s_sqrt_ns, &
280 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
281 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
282 : "Using the p-th root method."), &
283 9560 : enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
284 9560 : CALL section_add_keyword(section, keyword)
285 9560 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
288 : variants=s2a("SIGN_SQRT_ORDER"), &
289 : description="Order of the iteration method for the calculation of the sqrt of S.", &
290 9560 : usage="S_SQRT_ORDER 3", default_i_val=3)
291 9560 : CALL section_add_keyword(section, keyword)
292 9560 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_METHOD", &
295 : description="Method used for the computation of the sign matrix.", &
296 : usage="SIGN_METHOD NEWTONSCHULZ", &
297 : default_i_val=ls_scf_sign_ns, &
298 : citations=[VandeVondele2012, Niklasson2003], &
299 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
300 : enum_desc=s2a("Newton-Schulz iteration.", &
301 : "p-th order root iteration"), &
302 28680 : enum_i_vals=[ls_scf_sign_ns, ls_scf_sign_proot])
303 9560 : CALL section_add_keyword(section, keyword)
304 9560 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="SIGN_ORDER", &
307 : description="Order of the method used for the computation of the sign matrix.", &
308 : usage="SIGN_ORDER 2", &
309 9560 : default_i_val=2)
310 9560 : CALL section_add_keyword(section, keyword)
311 9560 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, name="DYNAMIC_THRESHOLD", &
314 : description="Should the threshold for the purification be chosen dynamically", &
315 9560 : usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
316 9560 : CALL section_add_keyword(section, keyword)
317 9560 : CALL keyword_release(keyword)
318 :
319 : CALL keyword_create(keyword, __LOCATION__, name="NON_MONOTONIC", &
320 : description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
321 9560 : usage="NON_MONOTONIC .TRUE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
322 9560 : CALL section_add_keyword(section, keyword)
323 9560 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create( &
326 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
327 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
328 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
329 : "Furthermore, since screening is on matrix blocks, "// &
330 : "slightly more accurate results can be expected with molecular.", &
331 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
332 : default_i_val=ls_cluster_atomic, &
333 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
334 : enum_desc=s2a("Using atomic blocks", &
335 : "Using molecular blocks."), &
336 9560 : enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
337 9560 : CALL section_add_keyword(section, keyword)
338 9560 : CALL keyword_release(keyword)
339 :
340 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
341 : description="Method used to compute the inverse of S.", &
342 : usage="S_INVERSION MOLECULAR", &
343 : default_i_val=ls_s_inversion_sign_sqrt, &
344 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
345 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
346 : "Using the Hotellign iteration."), &
347 9560 : enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
348 9560 : CALL section_add_keyword(section, keyword)
349 9560 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_ALL_SPARSITIES", &
352 : description="Run the sparsity report at the end of the SCF", &
353 9560 : usage="REPORT_ALL_SPARSITIES", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
354 9560 : CALL section_add_keyword(section, keyword)
355 9560 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_S_INV", &
358 : description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
359 9560 : usage="CHECK_S_INV", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
360 9560 : CALL section_add_keyword(section, keyword)
361 9560 : CALL keyword_release(keyword)
362 :
363 : CALL keyword_create(keyword, __LOCATION__, name="OT_INITIAL_GUESS", &
364 : description="Initial guess of density matrix used for OT Diagonalization", &
365 : usage="OT_INITIAL_GUESS ATOMIC", &
366 : default_i_val=ec_ot_atomic, &
367 : enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
368 : enum_desc=s2a("Generate an atomic density using the atomic code", &
369 : "Using the ground-state density."), &
370 9560 : enum_i_vals=[ec_ot_atomic, ec_ot_gs])
371 9560 : CALL section_add_keyword(section, keyword)
372 9560 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create( &
375 : keyword, __LOCATION__, &
376 : name="ADMM", &
377 : description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
378 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
379 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
380 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
381 : usage="ADMM", &
382 : default_l_val=.FALSE., &
383 9560 : lone_keyword_l_val=.TRUE.)
384 9560 : CALL section_add_keyword(section, keyword)
385 9560 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESPONSE_FILENAME", &
388 : description="Name of the file that contains response information.", &
389 : usage="EXTERNAL_RESPONSE_FILENAME <FILENAME>", &
390 9560 : default_c_val="TREXIO")
391 9560 : CALL section_add_keyword(section, keyword)
392 9560 : CALL keyword_release(keyword)
393 :
394 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESPONSE_ERROR_FILENAME", &
395 : description="Name of the file that contains response error information.", &
396 : usage="EXTERNAL_RESPONSE_ERROR_FILENAME <FILENAME>", &
397 9560 : default_c_val="TREXIO")
398 9560 : CALL section_add_keyword(section, keyword)
399 9560 : CALL keyword_release(keyword)
400 :
401 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESULT_FILENAME", &
402 : description="Name of the file that contains results from external response calculation.", &
403 : usage="EXTERNAL_RESULT_FILENAME <FILENAME>", &
404 9560 : default_c_val="CP2K_EXRESP.result")
405 9560 : CALL section_add_keyword(section, keyword)
406 9560 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create( &
409 : keyword, __LOCATION__, &
410 : name="ERROR_ESTIMATION", &
411 : description="Perform an error estimation for the response forces/stress. "// &
412 : "Requires error estimates for the RHS of the response equation from input. ", &
413 : usage="ERROR_ESTIMATION", &
414 : default_l_val=.FALSE., &
415 9560 : lone_keyword_l_val=.TRUE.)
416 9560 : CALL section_add_keyword(section, keyword)
417 9560 : CALL keyword_release(keyword)
418 :
419 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_ESTIMATION_METHOD", &
420 : description="Method used for error estimation: F(ull); D(ifferenc); E(xtrapolate).", &
421 : usage="ERROR_ESTIMATION_METHOD E", &
422 9560 : default_c_val="E")
423 9560 : CALL section_add_keyword(section, keyword)
424 9560 : CALL keyword_release(keyword)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_CUTOFF", &
427 : description="Cutoff value for error estimation.", &
428 : usage="ERROR_CUTOFF 1.E-6", &
429 9560 : default_r_val=1.E-5_dp)
430 9560 : CALL section_add_keyword(section, keyword)
431 9560 : CALL keyword_release(keyword)
432 :
433 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_SUBSPACE_SIZE", &
434 : description="MAX. size of subspace for response vector extrapolation.", &
435 : usage="ERROR_SUBSPACE_SIZE 100", &
436 9560 : default_i_val=250)
437 9560 : CALL section_add_keyword(section, keyword)
438 9560 : CALL keyword_release(keyword)
439 :
440 9560 : END SUBROUTINE create_ec_section
441 :
442 : ! **************************************************************************************************
443 : !> \brief creates the linear scaling solver section
444 : !> \param section ...
445 : !> \author Joost VandeVondele [2010-10], JGH [2019-12]
446 : ! **************************************************************************************************
447 9560 : SUBROUTINE create_ec_solver_section(section)
448 : TYPE(section_type), POINTER :: section
449 :
450 : TYPE(keyword_type), POINTER :: keyword
451 :
452 9560 : CPASSERT(.NOT. ASSOCIATED(section))
453 : CALL section_create(section, __LOCATION__, name="RESPONSE_SOLVER", &
454 : description="Specifies the parameters of the linear scaling solver routines", &
455 : n_keywords=24, n_subsections=3, repeats=.FALSE., &
456 19120 : citations=[VandeVondele2012])
457 :
458 9560 : NULLIFY (keyword)
459 :
460 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
461 : description="Target accuracy for the convergence of the conjugate gradient.", &
462 9560 : usage="EPS 1.e-10", default_r_val=1.e-12_dp)
463 9560 : CALL section_add_keyword(section, keyword)
464 9560 : CALL keyword_release(keyword)
465 :
466 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
467 : description="Threshold used for filtering matrix operations.", &
468 9560 : usage="EPS_FILTER 1.0E-10", default_r_val=1.0E-10_dp)
469 9560 : CALL section_add_keyword(section, keyword)
470 9560 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
473 : description="Threshold used for lanczos estimates.", &
474 9560 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
475 9560 : CALL section_add_keyword(section, keyword)
476 9560 : CALL keyword_release(keyword)
477 :
478 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
479 : description="Maximum number of conjugate gradient iteration "// &
480 : "to be performed for one optimization.", &
481 9560 : usage="MAX_ITER 200", default_i_val=50)
482 9560 : CALL section_add_keyword(section, keyword)
483 9560 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
486 : description="Maximum number of lanczos iterations.", &
487 9560 : usage="MAX_ITER_LANCZOS 128", default_i_val=128)
488 9560 : CALL section_add_keyword(section, keyword)
489 9560 : CALL keyword_release(keyword)
490 :
491 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
492 : description="Algorithm used to solve response equation. "// &
493 : "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
494 : "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
495 : usage="METHOD SOLVER", &
496 : default_i_val=ec_ls_solver, &
497 : enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
498 : enum_desc=s2a("Solver based on MO (vector) formalism", &
499 : "Solver based on density matrix formalism"), &
500 9560 : enum_i_vals=[ec_mo_solver, ec_ls_solver])
501 9560 : CALL section_add_keyword(section, keyword)
502 9560 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create( &
505 : keyword, __LOCATION__, name="PRECONDITIONER", &
506 : description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
507 : "They differ in effectiveness, cost of construction, cost of application. "// &
508 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
509 : "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
510 : usage="PRECONDITIONER FULL_ALL", &
511 : default_i_val=precond_mlp, &
512 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
513 : "MULTI_LEVEL", "NONE"), &
514 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
515 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
516 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
517 : "make_preconditioner would dominate the total computational cost.", &
518 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
519 : "but cheaper to construct, "// &
520 : "might be somewhat less robust. Recommended for large systems.", &
521 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
522 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
523 : "use for very large systems.", &
524 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
525 : "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
526 : "skip preconditioning"), &
527 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
528 9560 : ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none])
529 9560 : CALL section_add_keyword(section, keyword)
530 9560 : CALL keyword_release(keyword)
531 :
532 : CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
533 : description="Preconditions S with some appropriate form.", &
534 : usage="S_PRECONDITIONER MOLECULAR", &
535 : default_i_val=ls_s_preconditioner_atomic, &
536 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
537 : enum_desc=s2a("No preconditioner", &
538 : "Using atomic blocks", &
539 : "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
540 9560 : enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
541 9560 : CALL section_add_keyword(section, keyword)
542 9560 : CALL keyword_release(keyword)
543 :
544 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
545 : description="Method for the caclulation of the sqrt of S.", &
546 : usage="S_SQRT_METHOD NEWTONSCHULZ", &
547 : default_i_val=ls_s_sqrt_ns, &
548 : enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
549 : enum_desc=s2a("Using a Newton-Schulz-like iteration", &
550 : "Using the p-th root method."), &
551 9560 : enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
552 9560 : CALL section_add_keyword(section, keyword)
553 9560 : CALL keyword_release(keyword)
554 :
555 : CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
556 : variants=s2a("SIGN_SQRT_ORDER"), &
557 : description="Order of the iteration method for the calculation of the sqrt of S.", &
558 9560 : usage="S_SQRT_ORDER 3", default_i_val=3)
559 9560 : CALL section_add_keyword(section, keyword)
560 9560 : CALL keyword_release(keyword)
561 :
562 : CALL keyword_create( &
563 : keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
564 : description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
565 : "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
566 : "Furthermore, since screening is on matrix blocks, "// &
567 : "slightly more accurate results can be expected with molecular.", &
568 : usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
569 : default_i_val=ls_cluster_atomic, &
570 : enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
571 : enum_desc=s2a("Using atomic blocks", &
572 : "Using molecular blocks."), &
573 9560 : enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
574 9560 : CALL section_add_keyword(section, keyword)
575 9560 : CALL keyword_release(keyword)
576 :
577 : CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
578 : description="Method used to compute the inverse of S.", &
579 : usage="S_INVERSION MOLECULAR", &
580 : default_i_val=ls_s_inversion_sign_sqrt, &
581 : enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
582 : enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
583 : "Using the Hotellign iteration."), &
584 9560 : enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
585 9560 : CALL section_add_keyword(section, keyword)
586 9560 : CALL keyword_release(keyword)
587 :
588 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
589 : description="Restart the response calculation if the restart file exists", &
590 : usage="RESTART", &
591 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
592 9560 : CALL section_add_keyword(section, keyword)
593 9560 : CALL keyword_release(keyword)
594 :
595 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
596 : description="Restart the conjugate gradient after the specified number of iterations.", &
597 9560 : usage="RESTART_EVERY 50", default_i_val=50)
598 9560 : CALL section_add_keyword(section, keyword)
599 9560 : CALL keyword_release(keyword)
600 :
601 9560 : END SUBROUTINE create_ec_solver_section
602 :
603 : ! **************************************************************************************************
604 : !> \brief Create the print dft section
605 : !> \param section the section to create
606 : !> \author fbelle - from create_print_dft_section
607 : ! **************************************************************************************************
608 9560 : SUBROUTINE create_ec_print_section(section)
609 : TYPE(section_type), POINTER :: section
610 :
611 : TYPE(keyword_type), POINTER :: keyword
612 : TYPE(section_type), POINTER :: print_key
613 :
614 9560 : CPASSERT(.NOT. ASSOCIATED(section))
615 : CALL section_create(section, __LOCATION__, name="PRINT", &
616 : description="Section of possible print options in EC code.", &
617 9560 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
618 :
619 9560 : NULLIFY (print_key, keyword)
620 :
621 : ! Output of BQB volumetric files
622 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
623 : description="Controls the output of the electron density to the losslessly"// &
624 : " compressed BQB file format, see [Brehm2018]"// &
625 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
626 : " Currently does not work with changing cell vector (NpT ensemble).", &
627 : print_level=debug_print_level + 1, filename="", &
628 19120 : citations=[Brehm2018])
629 :
630 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
631 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
632 9560 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
633 9560 : CALL section_add_keyword(print_key, keyword)
634 9560 : CALL keyword_release(keyword)
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
637 : description="Stores the step number and simulation time in the comment line of each BQB"// &
638 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
639 9560 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
640 9560 : CALL section_add_keyword(print_key, keyword)
641 9560 : CALL keyword_release(keyword)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
644 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
645 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
646 9560 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
647 9560 : CALL section_add_keyword(print_key, keyword)
648 9560 : CALL keyword_release(keyword)
649 :
650 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
651 : description="Specify this keyword to overwrite the output BQB file if"// &
652 : " it already exists. By default, the data is appended to an existing file.", &
653 9560 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
654 9560 : CALL section_add_keyword(print_key, keyword)
655 9560 : CALL keyword_release(keyword)
656 :
657 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
658 : description="Controls how many previous steps are taken into account for extrapolation in"// &
659 : " compression. Use a value of 1 to compress the frames independently.", &
660 9560 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
661 9560 : CALL section_add_keyword(print_key, keyword)
662 9560 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
665 : description="Allows to supply previously optimized compression parameters via a"// &
666 : " parameter key (alphanumeric character sequence starting with 'at')."// &
667 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
668 : " assume it is a variable name in the input", &
669 9560 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
670 9560 : CALL section_add_keyword(print_key, keyword)
671 9560 : CALL keyword_release(keyword)
672 :
673 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
674 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
675 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
676 : default_i_val=bqb_opt_quick, &
677 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
678 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
679 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
680 9560 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
681 9560 : CALL section_add_keyword(print_key, keyword)
682 9560 : CALL keyword_release(keyword)
683 :
684 9560 : CALL section_add_subsection(section, print_key)
685 9560 : CALL section_release(print_key)
686 :
687 : ! Voronoi Integration via LibVori
688 9560 : NULLIFY (print_key)
689 9560 : CALL create_print_voronoi_section(print_key)
690 9560 : CALL section_add_subsection(section, print_key)
691 9560 : CALL section_release(print_key)
692 :
693 : !Printing of Moments
694 9560 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
695 : CALL keyword_create( &
696 : keyword, __LOCATION__, &
697 : name="MAX_MOMENT", &
698 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
699 : usage="MAX_MOMENT {integer}", &
700 : repeats=.FALSE., &
701 : n_var=1, &
702 : type_of_var=integer_t, &
703 9560 : default_i_val=1)
704 9560 : CALL section_add_keyword(print_key, keyword)
705 9560 : CALL keyword_release(keyword)
706 : CALL keyword_create(keyword, __LOCATION__, &
707 : name="MAGNETIC", &
708 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
709 : usage="MAGNETIC yes", &
710 : repeats=.FALSE., &
711 : n_var=1, &
712 : default_l_val=.FALSE., &
713 9560 : lone_keyword_l_val=.TRUE.)
714 9560 : CALL section_add_keyword(print_key, keyword)
715 9560 : CALL keyword_release(keyword)
716 9560 : CALL section_add_subsection(section, print_key)
717 9560 : CALL section_release(print_key)
718 :
719 9560 : END SUBROUTINE create_ec_print_section
720 :
721 : END MODULE input_cp2k_ec
|
