Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 : ! **************************************************************************************************
14 : MODULE 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 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief Create the input section for MIXED.
58 : !> \param section the section to create
59 : !> \author fschiff
60 : ! **************************************************************************************************
61 9284 : 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 9284 : 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 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
72 9284 : 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 9284 : mix_cdft])
96 9284 : CALL section_add_keyword(section, keyword)
97 9284 : 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 9284 : usage="group_partition 2 2 4 2 4 ", type_of_var=integer_t, n_var=-1)
105 9284 : CALL section_add_keyword(section, keyword)
106 9284 : 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 18568 : usage="ngroups 4", type_of_var=integer_t)
112 9284 : CALL section_add_keyword(section, keyword)
113 9284 : 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 9284 : 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 9284 : usage="lambda <REAL>", type_of_var=real_t)
123 9284 : CALL section_add_keyword(subsection, keyword)
124 9284 : CALL keyword_release(keyword)
125 :
126 9284 : CALL section_add_subsection(section, subsection)
127 9284 : 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 27852 : 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 9284 : usage="lambda <REAL>", type_of_var=real_t)
144 9284 : CALL section_add_keyword(subsection, keyword)
145 9284 : 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 9284 : default_i_vals=[1, 2], type_of_var=integer_t)
151 9284 : CALL section_add_keyword(subsection, keyword)
152 9284 : 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 9284 : type_of_var=integer_t, n_var=1)
165 9284 : CALL section_add_keyword(subsection, keyword)
166 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
177 9284 : CALL section_add_keyword(subsection, keyword)
178 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
185 9284 : CALL section_add_keyword(subsection, keyword)
186 9284 : 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 27852 : citations=[Mavros2015])
194 9284 : CALL section_add_keyword(subsection, keyword)
195 9284 : 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 18568 : citations=[Migliore2009])
206 9284 : CALL section_add_keyword(subsection, keyword)
207 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
216 9284 : CALL section_add_keyword(subsection, keyword)
217 9284 : 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="CI", type_of_var=logical_t, &
226 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
227 9284 : CALL section_add_keyword(subsection, keyword)
228 9284 : 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 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
238 9284 : CALL section_add_keyword(subsection, keyword)
239 9284 : 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 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
249 9284 : CALL section_add_keyword(subsection, keyword)
250 9284 : 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 9284 : type_of_var=lchar_t)
258 9284 : CALL section_add_keyword(subsection, keyword)
259 9284 : 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 9284 : default_r_val=0.0_dp, repeats=.FALSE.)
269 9284 : CALL section_add_keyword(subsection, keyword)
270 9284 : 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 9284 : default_r_val=1.0E-6_dp, repeats=.FALSE.)
281 9284 : CALL section_add_keyword(subsection, keyword)
282 9284 : 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 9284 : default_r_val=2.0_dp)
289 9284 : CALL section_add_keyword(subsection, keyword)
290 9284 : 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 9284 : default_i_val=0, repeats=.FALSE.)
297 9284 : CALL section_add_keyword(subsection, keyword)
298 9284 : 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 9284 : default_r_val=0.0_dp, repeats=.FALSE.)
305 9284 : CALL section_add_keyword(subsection, keyword)
306 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
315 9284 : CALL section_add_keyword(subsection, keyword)
316 9284 : CALL keyword_release(keyword)
317 :
318 9284 : NULLIFY (sub2section)
319 9284 : CALL create_mixed_cdft_block_section(sub2section)
320 9284 : CALL section_add_subsection(subsection, sub2section)
321 9284 : CALL section_release(sub2section)
322 :
323 9284 : CALL create_print_mixed_cdft_section(sub2section)
324 9284 : CALL section_add_subsection(subsection, sub2section)
325 9284 : CALL section_release(sub2section)
326 :
327 9284 : CALL section_add_subsection(section, subsection)
328 9284 : 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 9284 : 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 9284 : usage="COUPLING_PARAMETER <REAL>", type_of_var=real_t)
336 9284 : CALL section_add_keyword(subsection, keyword)
337 9284 : CALL keyword_release(keyword)
338 9284 : CALL section_add_subsection(section, subsection)
339 9284 : 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 9284 : 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 9284 : usage="RESTRAINT_TARGET <REAL>", type_of_var=real_t)
347 9284 : CALL section_add_keyword(subsection, keyword)
348 9284 : 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 9284 : usage="RESTRAINT_STRENGTH <REAL>", type_of_var=real_t)
354 9284 : CALL section_add_keyword(subsection, keyword)
355 9284 : CALL keyword_release(keyword)
356 9284 : CALL section_add_subsection(section, subsection)
357 9284 : 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 9284 : 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 9284 : n_var=1)
367 9284 : CALL section_add_keyword(subsection, keyword)
368 9284 : 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 9284 : n_var=-1)
376 9284 : CALL section_add_keyword(subsection, keyword)
377 9284 : 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 9284 : n_var=-1, repeats=.TRUE.)
383 9284 : CALL section_add_keyword(subsection, keyword)
384 9284 : 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 9284 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
390 9284 : CALL section_add_keyword(subsection, keyword)
391 9284 : 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 9284 : n_var=-1, repeats=.TRUE.)
398 9284 : CALL section_add_keyword(subsection, keyword)
399 9284 : 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 9284 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
404 9284 : CALL section_add_keyword(subsection, keyword)
405 9284 : 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 9284 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
411 9284 : CALL section_add_keyword(subsection, keyword)
412 9284 : CALL keyword_release(keyword)
413 9284 : CALL section_add_subsection(section, subsection)
414 9284 : CALL section_release(subsection)
415 :
416 : ! Mapping of atoms
417 9284 : 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 9284 : 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 9284 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
429 :
430 : CALL section_create(sub3section, __LOCATION__, name="FRAGMENT", &
431 : description="Fragment definition", &
432 9284 : 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 9284 : usage="<INTEGER>", type_of_var=integer_t, n_var=1)
437 9284 : CALL section_add_keyword(sub3section, keyword)
438 9284 : 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 9284 : usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.TRUE.)
443 9284 : CALL section_add_keyword(sub3section, keyword)
444 9284 : CALL keyword_release(keyword)
445 :
446 9284 : CALL section_add_subsection(sub2section, sub3section)
447 9284 : CALL section_release(sub3section)
448 9284 : CALL section_add_subsection(subsection, sub2section)
449 9284 : 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 9284 : 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 9284 : usage="DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
464 9284 : CALL section_add_keyword(sub2section, keyword)
465 9284 : 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 9284 : usage="<INTEGER>", type_of_var=integer_t, n_var=1)
470 9284 : CALL section_add_keyword(sub2section, keyword)
471 9284 : CALL keyword_release(keyword)
472 :
473 : CALL section_create(sub3section, __LOCATION__, name="FRAGMENT", &
474 : description="Fragment definition", &
475 9284 : 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 9284 : usage="<INTEGER>", type_of_var=integer_t, n_var=1)
480 9284 : CALL section_add_keyword(sub3section, keyword)
481 9284 : 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 9284 : usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.FALSE.)
486 9284 : CALL section_add_keyword(sub3section, keyword)
487 9284 : 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 9284 : usage="MAP <INTEGER>", type_of_var=integer_t, n_var=1, repeats=.FALSE.)
493 9284 : CALL section_add_keyword(sub3section, keyword)
494 9284 : CALL keyword_release(keyword)
495 :
496 9284 : CALL section_add_subsection(sub2section, sub3section)
497 9284 : CALL section_release(sub3section)
498 9284 : CALL section_add_subsection(subsection, sub2section)
499 9284 : CALL section_release(sub2section)
500 :
501 9284 : CALL section_add_subsection(section, subsection)
502 9284 : CALL section_release(subsection)
503 :
504 9284 : CALL create_print_mix_section(subsection)
505 9284 : CALL section_add_subsection(section, subsection)
506 9284 : CALL section_release(subsection)
507 9284 : 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 9284 : SUBROUTINE create_print_mix_section(section)
515 : TYPE(section_type), POINTER :: section
516 :
517 : TYPE(section_type), POINTER :: print_key
518 :
519 9284 : CPASSERT(.NOT. ASSOCIATED(section))
520 : CALL section_create(section, __LOCATION__, name="print", &
521 : description="Section of possible print options in MIXED env.", &
522 9284 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
523 :
524 9284 : 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 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
530 9284 : CALL section_add_subsection(section, print_key)
531 9284 : 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 9284 : print_level=medium_print_level, filename="__STD_OUT__")
537 9284 : CALL section_add_subsection(section, print_key)
538 9284 : CALL section_release(print_key)
539 9284 : 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 9284 : 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 9284 : 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 9284 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
556 :
557 9284 : 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 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
569 9284 : CALL section_add_keyword(print_key, keyword)
570 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
578 9284 : CALL section_add_keyword(print_key, keyword)
579 9284 : CALL keyword_release(keyword)
580 :
581 9284 : CALL section_add_subsection(section, print_key)
582 9284 : CALL section_release(print_key)
583 :
584 9284 : 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 9284 : SUBROUTINE create_mixed_cdft_block_section(section)
592 : TYPE(section_type), POINTER :: section
593 :
594 : TYPE(keyword_type), POINTER :: keyword
595 :
596 9284 : 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 9284 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
603 :
604 9284 : 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 9284 : type_of_var=integer_t, n_var=-1)
612 9284 : CALL section_add_keyword(section, keyword)
613 9284 : 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 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
620 9284 : CALL section_add_keyword(section, keyword)
621 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
631 9284 : CALL section_add_keyword(section, keyword)
632 9284 : CALL keyword_release(keyword)
633 :
634 9284 : END SUBROUTINE create_mixed_cdft_block_section
635 :
636 : END MODULE input_cp2k_mixed
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