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input_cp2k_mixed.F
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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 builds the input structure for the MIXED environment
10!> \par History
11!> 10.2008 created [tlaino]
12!> \author Teodoro Laino [tlaino] - University of Zurich
13! **************************************************************************************************
14MODULE input_cp2k_mixed
15 USE bibliography, ONLY: holmberg2017,&
16 holmberg2018,&
17 mavros2015,&
18 migliore2009
19 USE cp_output_handling, ONLY: add_last_numeric,&
20 cp_print_key_section_create,&
21 low_print_level,&
22 medium_print_level
23 USE input_constants, ONLY: mix_cdft,&
24 mix_coupled,&
25 mix_generic,&
26 mix_linear_combination,&
27 mix_minimum,&
28 mix_restrained
29 USE input_keyword_types, ONLY: keyword_create,&
30 keyword_release,&
31 keyword_type
32 USE input_section_types, ONLY: section_add_keyword,&
33 section_add_subsection,&
34 section_create,&
35 section_release,&
36 section_type
37 USE input_val_types, ONLY: char_t,&
38 integer_t,&
39 lchar_t,&
40 logical_t,&
41 real_t
42 USE kinds, ONLY: dp
43 USE string_utilities, ONLY: s2a
44#include "./base/base_uses.f90"
45
46 IMPLICIT NONE
47 PRIVATE
48
49 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
50 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mixed'
51
52 PUBLIC :: create_mix_section
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief Create the input section for MIXED.
58!> \param section the section to create
59!> \author fschiff
60! **************************************************************************************************
61 SUBROUTINE create_mix_section(section)
62 TYPE(section_type), POINTER :: section
63
64 TYPE(keyword_type), POINTER :: keyword
65 TYPE(section_type), POINTER :: sub2section, sub3section, subsection
66
67 cpassert(.NOT. ASSOCIATED(section))
68 CALL section_create(section, __location__, name="MIXED", &
69 description="This section contains all information to run with a hamiltonian "// &
70 "defined by a mixing of force_evals", &
71 n_keywords=1, n_subsections=0, repeats=.false.)
72 NULLIFY (keyword, subsection)
73
74 CALL keyword_create( &
75 keyword, __location__, name="MIXING_TYPE", &
76 description="The type of mixing to be employed", &
77 usage="MIXING_TYPE LINEAR_COMBINATION", &
78 default_i_val=mix_linear_combination, &
79 enum_c_vals=s2a("LINEAR_COMBINATION", &
80 "MINIMUM", &
81 "COUPLED", &
82 "RESTRAINT", &
83 "GENMIX", &
84 "MIXED_CDFT"), &
85 enum_desc=s2a("Linear combination of force envs (support only 2 force_evals)", &
86 "Use the force env with the minimum energy (support only 2 force_evals)", &
87 "Consider the force envs as a two state system with a given"// &
88 " coupling matrix element (support only 2 force_evals)", &
89 "Use the difference between the energy of the force envs as a"// &
90 " restraint on the first (support only 2 force_evals)", &
91 "Defines a user-driven generica coupling (support for an unlimited number of force_eval)", &
92 "Consider each force env as a CDFT state (supports an unlimited number of force_eval "// &
93 "for calculation of CDFT properties, but only two states can be mixed for forces)."), &
94 enum_i_vals=(/mix_linear_combination, mix_minimum, mix_coupled, mix_restrained, mix_generic, &
95 mix_cdft/))
96 CALL section_add_keyword(section, keyword)
97 CALL keyword_release(keyword)
98
99 CALL keyword_create(keyword, __location__, name="GROUP_PARTITION", &
100 description="gives the exact number of processors for each group."// &
101 " If not specified processors allocated will be equally distributed for"// &
102 " the specified subforce_eval, trying to build a number of groups equal to the"// &
103 " number of subforce_eval specified.", &
104 usage="group_partition 2 2 4 2 4 ", type_of_var=integer_t, n_var=-1)
105 CALL section_add_keyword(section, keyword)
106 CALL keyword_release(keyword)
107
108 CALL keyword_create(keyword, __location__, name="NGROUPS", variants=(/"NGROUP"/), &
109 description="Gives the wanted number of groups. If not specified the number"// &
110 " of groups is set to the number of subforce_eval defined.", &
111 usage="ngroups 4", type_of_var=integer_t)
112 CALL section_add_keyword(section, keyword)
113 CALL keyword_release(keyword)
114
115 ! Double force_eval
116 CALL section_create(subsection, __location__, name="LINEAR", &
117 description="Linear combination between two force_eval: F= lambda F1 + (1-lambda) F2", &
118 n_keywords=1, n_subsections=0, repeats=.false.)
119
120 CALL keyword_create(keyword, __location__, name="LAMBDA", &
121 description="Specify the mixing parameter lambda in the formula.", &
122 usage="lambda <REAL>", type_of_var=real_t)
123 CALL section_add_keyword(subsection, keyword)
124 CALL keyword_release(keyword)
125
126 CALL section_add_subsection(section, subsection)
127 CALL section_release(subsection)
128 ! Mixed CDFT section
129 CALL section_create(subsection, __location__, name="MIXED_CDFT", &
130 description="Calculate properties involving multiple constrained states. "// &
131 "Each repetition of the FORCE_EVAL section defines a new CDFT state that is "// &
132 "included in the simulation. The DFT&QS&CDFT section must be active in each "// &
133 "FORCE_EVAL and it must be consistently defined. When the keyword "// &
134 "MIXED&NGROUPS is set to a value 2 or larger, the CDFT states are solved in "// &
135 "parallel, whereas when it is set to 1, the states are solved in serial. "// &
136 "During MD, the system can be translated using only two of the CDFT states, "// &
137 "which are selected with the keyword FORCE_STATES. The forces are determined "// &
138 "by the linear combination F= lambda F1 + (1-lambda) F2.", &
139 n_keywords=11, n_subsections=2, repeats=.false., citations=(/holmberg2017, holmberg2018/))
140
141 CALL keyword_create(keyword, __location__, name="LAMBDA", &
142 description="Specify the mixing parameter lambda in the formula.", &
143 usage="lambda <REAL>", type_of_var=real_t)
144 CALL section_add_keyword(subsection, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="FORCE_STATES", &
148 description="Defines the CDFT states used to translate the system. ", &
149 usage="FORCE_STATES 1 1", n_var=2, &
150 default_i_vals=(/1, 2/), type_of_var=integer_t)
151 CALL section_add_keyword(subsection, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="COUPLING", &
155 description="Parameter determining how often the CDFT electronic coupling element "// &
156 "is calculated. Use a negative number to disable and 0 means every step. By default, "// &
157 "the coupling is calculated by rotating the CDFT states to eigenstates of the weight "// &
158 "function matrix when a single constraint is active and the constraint definitions are "// &
159 "identical in both CDFT states. Otherwise uses Lowdin orthogonalization. For more than "// &
160 "two CDFT states, the couplings are not computed pairwise and the values might "// &
161 "deviate from values computed separately for each unique CDFT state pair.", &
162 usage="COUPLING <INT>", &
163 default_i_val=-1, &
164 type_of_var=integer_t, n_var=1)
165 CALL section_add_keyword(subsection, keyword)
166 CALL keyword_release(keyword)
167
168 CALL keyword_create(keyword, __location__, name="PARALLEL_BUILD", &
169 description="Build CDFT weight function and gradients in parallel on all "// &
170 "N MPI processors before starting the CDFT SCF calculations of the 2 "// &
171 "involved CDFT states in parallel on N/2 processors. Supports only Becke "// &
172 "constraints that are identical in both states. Limited to 1 "// &
173 "charge constraint per state (different target values). "// &
174 "The keyword MIXED&NGROUPS must be set to 2.", &
175 usage="PARALLEL_BUILD TRUE", type_of_var=logical_t, &
176 default_l_val=.false., lone_keyword_l_val=.true.)
177 CALL section_add_keyword(subsection, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="DLB", &
181 description="Controls the activation of dynamic load balancing during a mixed CDFT calculation."// &
182 " Requires Gaussian cavity confinement. Works only in conjunction with keyword PARALLEL_BUILD.", &
183 usage="DLB", type_of_var=logical_t, &
184 default_l_val=.false., lone_keyword_l_val=.true.)
185 CALL section_add_keyword(subsection, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="METRIC", variants=(/"COUPLING_METRIC"/), &
189 description="Compute reliability metric for the CDFT electronic coupling element by "// &
190 "diagonalizing the difference density matrix.", &
191 usage="METRIC", type_of_var=logical_t, &
192 default_l_val=.false., lone_keyword_l_val=.true., &
193 citations=(/mavros2015/))
194 CALL section_add_keyword(subsection, keyword)
195 CALL keyword_release(keyword)
196
197 CALL keyword_create(keyword, __location__, name="WFN_OVERLAP", &
198 description="Compute the CDFT electronic coupling element using the wavefunction overlap "// &
199 "method in addition to the standard method defined by the keyword COUPLING. "// &
200 "In this method, the unconstrained KS ground state wavefunction (WFN_RESTART_FILE_NAME) "// &
201 "is represented as a linear combination of the CDFT states. For more than two CDFT states, "// &
202 "the coupling is computed pairwise for every state pair (contrary to other coupling methods).", &
203 usage="WFN_OVERLAP", type_of_var=logical_t, &
204 default_l_val=.false., lone_keyword_l_val=.true., &
205 citations=(/migliore2009/))
206 CALL section_add_keyword(subsection, keyword)
207 CALL keyword_release(keyword)
208
209 CALL keyword_create(keyword, __location__, name="LOWDIN", &
210 description="Compute the CDFT electronic coupling element using Lowdin orthogonalization. "// &
211 "This is the default behavior with multiple constraints and nonidentical constraints. "// &
212 "By activating this keyword, this method is also used to compute the coupling "// &
213 "when a single constraint is active in addition to the standard method.", &
214 usage="LOWDIN", type_of_var=logical_t, &
215 default_l_val=.false., lone_keyword_l_val=.true.)
216 CALL section_add_keyword(subsection, keyword)
217 CALL keyword_release(keyword)
218
219 CALL keyword_create(keyword, __location__, name="CI", variants=(/"CONFIGURATION_INTERACTION"/), &
220 description="Perform a CDFT configuration interaction calculation (CDFT-CI). "// &
221 "The CI vector is expanded in the basis of the CDFT states. Diagonalizes the "// &
222 "nonorthogonal diabatic CDFT Hamiltonian. The energies and expansion coefficients "// &
223 "of the CDFT-CI states are outputted. Keyword COUPLING must be active "// &
224 "to use this feature.", &
225 usage="LOWDIN", type_of_var=logical_t, &
226 default_l_val=.false., lone_keyword_l_val=.true.)
227 CALL section_add_keyword(subsection, keyword)
228 CALL keyword_release(keyword)
229
230 CALL keyword_create(keyword, __location__, name="NONORTHOGONAL_COUPLING", &
231 variants=(/"NONORTHO_COUPLING"/), &
232 description="Print out the nonorthogonal diabatic CDFT coupling between states, "// &
233 "as it appears in the mixed CDFT Hamiltonian before orthogonalization (coupling "// &
234 "calculations) and CDFT-CI. Useful for (re)constructing the Hamiltonian for additional "// &
235 "analysis. This is the CDFT interaction energy between states.", &
236 usage="NONORTHOGONAL_COUPLING", type_of_var=logical_t, &
237 default_l_val=.false., lone_keyword_l_val=.true.)
238 CALL section_add_keyword(subsection, keyword)
239 CALL keyword_release(keyword)
240
241 CALL keyword_create(keyword, __location__, name="SCALE_WITH_OCCUPATION_NUMBERS", &
242 description="Scale molecular orbitals with occupation numbers before calculating "// &
243 "the electronic coupling. Affects only simulations which employ MO smearing. "// &
244 "Disabling this keyword in conjunction with a properly selected EPS_OCCUPIED "// &
245 "threshold might be useful in systems with a large number of fractionally "// &
246 "occupied orbitals.", &
247 usage="SCALE_WITH_OCCUPATION_NUMBERS FALSE", type_of_var=logical_t, &
248 default_l_val=.true., lone_keyword_l_val=.true.)
249 CALL section_add_keyword(subsection, keyword)
250 CALL keyword_release(keyword)
251
252 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
253 description="Name of the wavefunction restart file that defines the unconstrained"// &
254 " KS ground state, which is used to compute the electronic coupling with"// &
255 " the wavefunction overlap method. May include a path.", &
256 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
257 type_of_var=lchar_t)
258 CALL section_add_keyword(subsection, keyword)
259 CALL keyword_release(keyword)
260
261 CALL keyword_create(keyword, __location__, name="EPS_SVD", &
262 description="Determines the matrix inversion solver needed to compute the coupling."// &
263 " Default value implies LU decomposition, while values between 0.0 and 1.0"// &
264 " imply SVD decomposition. For SVD, the value acts as a threshold"// &
265 " for screening singular values so that only values above it are included"// &
266 " in the matrix pseudoinverse.", &
267 usage="EPS_SVD <REAL>", type_of_var=real_t, &
268 default_r_val=0.0_dp, repeats=.false.)
269 CALL section_add_keyword(subsection, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="EPS_OCCUPIED", &
273 description="Threshold for determining which molecular orbitals are considered occupied"// &
274 " when fractional and/or empty orbitals are employed. Can and usually should be less than"// &
275 " the threshold EPS_FERMI_DIRAC defined in section SCF&SMEAR. Note that the number occupied"// &
276 " MOs should be constant in each CDFT state, since the CDFT coupling is only defined between"// &
277 " states in the same spin state. Fractionally occupied MOs might exhibit linear dependencies"// &
278 " and a singular value decomposition (EPS_SVD) can be used for removing these.", &
279 usage="EPS_OCCUPIED <REAL>", type_of_var=real_t, &
280 default_r_val=1.0e-6_dp, repeats=.false.)
281 CALL section_add_keyword(subsection, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="LOAD_SCALE", &
285 description="Control parameter for dynamic load balancing during a mixed CDFT calculation."// &
286 " See code for details. Works only in conjunction with keyword PARALLEL_BUILD.", &
287 usage="LOAD_SCALE <REAL>", type_of_var=real_t, &
288 default_r_val=2.0_dp)
289 CALL section_add_keyword(subsection, keyword)
290 CALL keyword_release(keyword)
291
292 CALL keyword_create(keyword, __location__, name="MORE_WORK", &
293 description="Control parameter for dynamic load balancing during a mixed CDFT calculation."// &
294 " See code for details. Works only in conjunction with keyword PARALLEL_BUILD.", &
295 usage="MORE_WORK <INT>", type_of_var=integer_t, &
296 default_i_val=0, repeats=.false.)
297 CALL section_add_keyword(subsection, keyword)
298 CALL keyword_release(keyword)
299
300 CALL keyword_create(keyword, __location__, name="VERY_OVERLOADED", &
301 description="Control parameter for dynamic load balancing during a mixed CDFT calculation."// &
302 " See code for details. Works only in conjunction with keyword PARALLEL_BUILD.", &
303 usage="VERY_OVERLOADED <REAL>", type_of_var=real_t, &
304 default_r_val=0.0_dp, repeats=.false.)
305 CALL section_add_keyword(subsection, keyword)
306 CALL keyword_release(keyword)
307
308 CALL keyword_create(keyword, __location__, name="BLOCK_DIAGONALIZE", &
309 description="Block diagonalize the CDFT Hamiltonian. Control settings should be given in "// &
310 "section &BLOCK_DIAGONALIZE. All requested electronic couplings are printed out after "// &
311 "block diagonalization. When CDFT-CI and block diagonalization are both requested, "// &
312 "the CI calculation is performed using the block diagonalized Hamiltonian.", &
313 usage="BLOCK_DIAGONALIZE", type_of_var=logical_t, &
314 default_l_val=.false., lone_keyword_l_val=.true.)
315 CALL section_add_keyword(subsection, keyword)
316 CALL keyword_release(keyword)
317
318 NULLIFY (sub2section)
319 CALL create_mixed_cdft_block_section(sub2section)
320 CALL section_add_subsection(subsection, sub2section)
321 CALL section_release(sub2section)
322
323 CALL create_print_mixed_cdft_section(sub2section)
324 CALL section_add_subsection(subsection, sub2section)
325 CALL section_release(sub2section)
326
327 CALL section_add_subsection(section, subsection)
328 CALL section_release(subsection)
329 !
330 CALL section_create(subsection, __location__, name="COUPLING", &
331 description="Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2", &
332 n_keywords=1, n_subsections=0, repeats=.false.)
333 CALL keyword_create(keyword, __location__, name="COUPLING_PARAMETER", &
334 description="Coupling parameter H12 used in the coupling", &
335 usage="COUPLING_PARAMETER <REAL>", type_of_var=real_t)
336 CALL section_add_keyword(subsection, keyword)
337 CALL keyword_release(keyword)
338 CALL section_add_subsection(section, subsection)
339 CALL section_release(subsection)
340
341 CALL section_create(subsection, __location__, name="RESTRAINT", &
342 description="Restraint between two force_eval: E = E1 + k*(E1-E2-t)**2", &
343 n_keywords=1, n_subsections=0, repeats=.false.)
344 CALL keyword_create(keyword, __location__, name="RESTRAINT_TARGET", &
345 description="Target value of the restraint (t) ", &
346 usage="RESTRAINT_TARGET <REAL>", type_of_var=real_t)
347 CALL section_add_keyword(subsection, keyword)
348 CALL keyword_release(keyword)
349
350 CALL keyword_create(keyword, __location__, name="RESTRAINT_STRENGTH", &
351 description="Strength of the restraint (k) in "// &
352 "k*(E1-E2-t)**2", &
353 usage="RESTRAINT_STRENGTH <REAL>", type_of_var=real_t)
354 CALL section_add_keyword(subsection, keyword)
355 CALL keyword_release(keyword)
356 CALL section_add_subsection(section, subsection)
357 CALL section_release(subsection)
358
359 ! Multiple force_eval
360 CALL section_create(subsection, __location__, name="GENERIC", &
361 description="User driven coupling between two or more force_eval.", &
362 n_keywords=1, n_subsections=0, repeats=.false.)
363 CALL keyword_create(keyword, __location__, name="MIXING_FUNCTION", &
364 description="Specifies the mixing functional form in mathematical notation.", &
365 usage="MIXING_FUNCTION (E1+E2-LOG(E1/E2))", type_of_var=lchar_t, &
366 n_var=1)
367 CALL section_add_keyword(subsection, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="VARIABLES", &
371 description="Defines the variables of the functional form. To allow an efficient"// &
372 " mapping the order of the energy variables will be considered identical to the"// &
373 " order of the force_eval in the force_eval_order list.", &
374 usage="VARIABLES x", type_of_var=char_t, &
375 n_var=-1)
376 CALL section_add_keyword(subsection, keyword)
377 CALL keyword_release(keyword)
378
379 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
380 description="Defines the parameters of the functional form", &
381 usage="PARAMETERS a b D", type_of_var=char_t, &
382 n_var=-1, repeats=.true.)
383 CALL section_add_keyword(subsection, keyword)
384 CALL keyword_release(keyword)
385
386 CALL keyword_create(keyword, __location__, name="VALUES", &
387 description="Defines the values of parameter of the functional form", &
388 usage="VALUES ", type_of_var=real_t, &
389 n_var=-1, repeats=.true., unit_str="internal_cp2k")
390 CALL section_add_keyword(subsection, keyword)
391 CALL keyword_release(keyword)
392
393 CALL keyword_create(keyword, __location__, name="UNITS", &
394 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
395 "It is assumed that the corresponding parameter value is specified in this unit.", &
396 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
397 n_var=-1, repeats=.true.)
398 CALL section_add_keyword(subsection, keyword)
399 CALL keyword_release(keyword)
400
401 CALL keyword_create(keyword, __location__, name="DX", &
402 description="Parameter used for computing the derivative with the Ridders' method.", &
403 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
404 CALL section_add_keyword(subsection, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
408 description="Checks that the error in computing the derivative is not larger than "// &
409 "the value set; in case error is larger a warning message is printed.", &
410 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
411 CALL section_add_keyword(subsection, keyword)
412 CALL keyword_release(keyword)
413 CALL section_add_subsection(section, subsection)
414 CALL section_release(subsection)
415
416 ! Mapping of atoms
417 NULLIFY (sub2section, sub3section)
418 CALL section_create(subsection, __location__, name="MAPPING", &
419 description="Defines the mapping of atoms for the different force_eval with the mixed force_eval."// &
420 " The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the same"// &
421 " geometrical structure). The mapping is based on defining fragments and the mapping the"// &
422 " fragments between the several force_eval and the mixed force_eval", &
423 n_keywords=1, n_subsections=0, repeats=.true.)
424
425 ! Mixed force_eval
426 CALL section_create(sub2section, __location__, name="FORCE_EVAL_MIXED", &
427 description="Defines the fragments for the mixed force_eval (reference)", &
428 n_keywords=1, n_subsections=0, repeats=.true.)
429
430 CALL section_create(sub3section, __location__, name="FRAGMENT", &
431 description="Fragment definition", &
432 n_keywords=1, n_subsections=0, repeats=.true.)
433
434 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
435 description="Defines the index of the fragment defined", &
436 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
437 CALL section_add_keyword(sub3section, keyword)
438 CALL keyword_release(keyword)
439
440 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
441 description="Starting and ending atomic index defining one fragment must be provided", &
442 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.true.)
443 CALL section_add_keyword(sub3section, keyword)
444 CALL keyword_release(keyword)
445
446 CALL section_add_subsection(sub2section, sub3section)
447 CALL section_release(sub3section)
448 CALL section_add_subsection(subsection, sub2section)
449 CALL section_release(sub2section)
450
451 ! All other force_eval
452 CALL section_create(sub2section, __location__, name="FORCE_EVAL", &
453 description="Defines the fragments and the mapping for each force_eval (an integer index (ID) "// &
454 "needs to be provided as parameter)", &
455 n_keywords=1, n_subsections=0, repeats=.true.)
456
457 CALL keyword_create( &
458 keyword, __location__, name="DEFINE_FRAGMENTS", &
459 description="Specify the fragments definition of the force_eval through the fragments of the"// &
460 " force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval,"// &
461 " assuming the order of the fragments for the specified force_eval is the same as the sequence"// &
462 " of integers provided. Easier to USE should be preferred to the specification of the single fragments.", &
463 usage="DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
464 CALL section_add_keyword(sub2section, keyword)
465 CALL keyword_release(keyword)
466
467 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
468 description="Defines the index of the force_eval for which fragments and mappings are provided", &
469 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
470 CALL section_add_keyword(sub2section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL section_create(sub3section, __location__, name="FRAGMENT", &
474 description="Fragment definition", &
475 n_keywords=1, n_subsections=0, repeats=.true.)
476
477 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
478 description="Defines the index of the fragment defined", &
479 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
480 CALL section_add_keyword(sub3section, keyword)
481 CALL keyword_release(keyword)
482
483 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
484 description="Starting and ending atomic index defining one fragment must be provided", &
485 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.false.)
486 CALL section_add_keyword(sub3section, keyword)
487 CALL keyword_release(keyword)
488
489 CALL keyword_create(keyword, __location__, name="MAP", &
490 description="Provides the index of the fragment of the MIXED force_eval mapped on the"// &
491 " locally defined fragment.", &
492 usage="MAP <INTEGER>", type_of_var=integer_t, n_var=1, repeats=.false.)
493 CALL section_add_keyword(sub3section, keyword)
494 CALL keyword_release(keyword)
495
496 CALL section_add_subsection(sub2section, sub3section)
497 CALL section_release(sub3section)
498 CALL section_add_subsection(subsection, sub2section)
499 CALL section_release(sub2section)
500
501 CALL section_add_subsection(section, subsection)
502 CALL section_release(subsection)
503
504 CALL create_print_mix_section(subsection)
505 CALL section_add_subsection(section, subsection)
506 CALL section_release(subsection)
507 END SUBROUTINE create_mix_section
508
509! **************************************************************************************************
510!> \brief Create the print section for mixed
511!> \param section the section to create
512!> \author teo
513! **************************************************************************************************
514 SUBROUTINE create_print_mix_section(section)
515 TYPE(section_type), POINTER :: section
516
517 TYPE(section_type), POINTER :: print_key
518
519 cpassert(.NOT. ASSOCIATED(section))
520 CALL section_create(section, __location__, name="print", &
521 description="Section of possible print options in MIXED env.", &
522 n_keywords=0, n_subsections=1, repeats=.false.)
523
524 NULLIFY (print_key)
525
526 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
527 description="Controls the printing of information during the evaluation of "// &
528 "the mixed environment. ", &
529 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
530 CALL section_add_subsection(section, print_key)
531 CALL section_release(print_key)
532
533 CALL cp_print_key_section_create(print_key, __location__, "DIPOLE", &
534 description="Controls the printing of dipole information. "// &
535 "Requires the DIPOLE calculation be active for all subforce_eval.", &
536 print_level=medium_print_level, filename="__STD_OUT__")
537 CALL section_add_subsection(section, print_key)
538 CALL section_release(print_key)
539 END SUBROUTINE create_print_mix_section
540
541! **************************************************************************************************
542!> \brief Create the print section specific to mixed CDFT (forked from print_mix_section)
543!> \param section the section to create
544!> \author Nico Holmberg [06.2017]
545! **************************************************************************************************
546 SUBROUTINE create_print_mixed_cdft_section(section)
547 TYPE(section_type), POINTER :: section
548
549 TYPE(keyword_type), POINTER :: keyword
550 TYPE(section_type), POINTER :: print_key
551
552 cpassert(.NOT. ASSOCIATED(section))
553 CALL section_create(section, __location__, name="print", &
554 description="Section of possible print options for the mixed CDFT environment.", &
555 n_keywords=0, n_subsections=1, repeats=.false.)
556
557 NULLIFY (print_key, keyword)
558
559 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
560 description="Controls the printing of information during the evaluation of "// &
561 "the mixed CDFT environment. ", &
562 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
563
564 CALL keyword_create(keyword, __location__, name="MO_OVERLAP_MATRIX", &
565 description="Controls the printing of the MO overlap matrices between CDFT states. "// &
566 "The matrices are printed out in plain text.", &
567 usage="MO_OVERLAP_MATRIX TRUE", type_of_var=logical_t, &
568 default_l_val=.false., lone_keyword_l_val=.true.)
569 CALL section_add_keyword(print_key, keyword)
570 CALL keyword_release(keyword)
571
572 CALL keyword_create(keyword, __location__, name="MO_OVERLAP_EIGENVALUES", &
573 description="Controls the printing of the eigenvalues/singular values of the CDFT MO overlap "// &
574 "matrices. The product of the eigenvalues/singular values is the CDFT MO overlap. "// &
575 "Useful mainly for checking which singular values will get screened for a particular EPS_SVD.", &
576 usage="MO_OVERLAP_EIGENVALUES TRUE", type_of_var=logical_t, &
577 default_l_val=.false., lone_keyword_l_val=.true.)
578 CALL section_add_keyword(print_key, keyword)
579 CALL keyword_release(keyword)
580
581 CALL section_add_subsection(section, print_key)
582 CALL section_release(print_key)
583
584 END SUBROUTINE create_print_mixed_cdft_section
585! **************************************************************************************************
586!> \brief Creates the control section used to setup block diagonalization of the mixed
587!> CDFT Hamiltonian matrix
588!> \param section the section to create
589!> \author Nico Holmberg [11.2017]
590! **************************************************************************************************
591 SUBROUTINE create_mixed_cdft_block_section(section)
592 TYPE(section_type), POINTER :: section
593
594 TYPE(keyword_type), POINTER :: keyword
595
596 cpassert(.NOT. ASSOCIATED(section))
597 CALL section_create(section, __location__, name="BLOCK_DIAGONALIZE", &
598 description="Control section to setup block diagonalization of the mixed CDFT Hamiltonian. "// &
599 "Constructs a new Hamiltonian by diagonalizing the initial matrix within each block and "// &
600 "by rotating the off-diagonal blocks (which represent the interactions between different "// &
601 "blocks) by the eigenvectors of diagonal blocks.", &
602 n_keywords=2, n_subsections=0, repeats=.false.)
603
604 NULLIFY (keyword)
605 CALL keyword_create(keyword, __location__, name="BLOCK", &
606 description="Defines which CDFT states are included in a block. Each repetition of this keyword "// &
607 "defines a new block. The Hamiltonian matrix elements of the requested states are collected "// &
608 "into a new matrix and subsequently diagonalized. The eigenvectors of this matrix are used to "// &
609 "rotate the matrix blocks describing the interactions between blocks.", &
610 usage="BLOCK 1 2", repeats=.true., &
611 type_of_var=integer_t, n_var=-1)
612 CALL section_add_keyword(section, keyword)
613 CALL keyword_release(keyword)
614
615 CALL keyword_create(keyword, __location__, name="IGNORE_EXCITED", &
616 description="Ignore excited states related to each block when constructing the new mixed "// &
617 "CDFT Hamiltonian. This reduces the dimensionality of the Hamiltonian.", &
618 usage="IGNORE_EXCITED FALSE", type_of_var=logical_t, &
619 default_l_val=.true., lone_keyword_l_val=.true.)
620 CALL section_add_keyword(section, keyword)
621 CALL keyword_release(keyword)
622
623 CALL keyword_create(keyword, __location__, name="RECURSIVE_DIAGONALIZATION", &
624 description="Perform block diagonalization recursively until only two blocks remain. "// &
625 "For example, if the elements of a 8x8 matrix are first collected into 4 blocks "// &
626 "(using keyword BLOCK), this keyword will transform the matrix to a 2x2 matrix "// &
627 "(8x8 -> 4x4 -> 2x2). In this example, the blocks of the 2x2 matrix would be "// &
628 "assembled from the first and last 2 blocks of the 4x4 matrix.", &
629 usage="RECURSIVE_DIAGONALIZATION TRUE", type_of_var=logical_t, &
630 default_l_val=.false., lone_keyword_l_val=.true.)
631 CALL section_add_keyword(section, keyword)
632 CALL keyword_release(keyword)
633
634 END SUBROUTINE create_mixed_cdft_block_section
635
636END MODULE input_cp2k_mixed
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::holmberg2017
integer, save, public holmberg2017
Definition bibliography.F:43
bibliography::migliore2009
integer, save, public migliore2009
Definition bibliography.F:43
bibliography::holmberg2018
integer, save, public holmberg2018
Definition bibliography.F:43
bibliography::mavros2015
integer, save, public mavros2015
Definition bibliography.F:43
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::mix_cdft
integer, parameter, public mix_cdft
Definition input_constants.F:781
input_constants::mix_linear_combination
integer, parameter, public mix_linear_combination
Definition input_constants.F:781
input_constants::mix_coupled
integer, parameter, public mix_coupled
Definition input_constants.F:781
input_constants::mix_restrained
integer, parameter, public mix_restrained
Definition input_constants.F:781
input_constants::mix_generic
integer, parameter, public mix_generic
Definition input_constants.F:781
input_constants::mix_minimum
integer, parameter, public mix_minimum
Definition input_constants.F:781
input_cp2k_mixed
builds the input structure for the MIXED environment
Definition input_cp2k_mixed.F:14
input_cp2k_mixed::create_mix_section
subroutine, public create_mix_section(section)
Create the input section for MIXED.
Definition input_cp2k_mixed.F:62
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102