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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 ! **************************************************************************************************
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  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 
636 END MODULE input_cp2k_mixed
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