(git:495eafe)
Loading...
Searching...
No Matches
input_cp2k_qmmm.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief creates the qmmm section of the input
10!> \note
11!> moved out of input_cp2k
12!> \par History
13!> 10.2005 split out of input_cp2k
14!> \author teo & fawzi
15! **************************************************************************************************
16MODULE input_cp2k_qmmm
17 USE bibliography, ONLY: bernstein2009,&
18 bernstein2012,&
19 golze2013,&
20 laino2005,&
21 laino2006
22 USE cell_types, ONLY: use_perd_none
23 USE cp_eri_mme_interface, ONLY: create_eri_mme_section
24 USE cp_output_handling, ONLY: add_last_numeric,&
25 cp_print_key_section_create,&
26 debug_print_level,&
27 high_print_level,&
28 low_print_level,&
29 medium_print_level,&
30 silent_print_level
31 USE cp_spline_utils, ONLY: spline3_nopbc_interp
32 USE cp_units, ONLY: cp_unit_to_cp2k
33 USE input_constants, ONLY: &
34 alpha_imomm_default, charge_scale_factor, do_eri_gpw, do_eri_mme, &
35 do_fm_mom_conserv_buffer, do_fm_mom_conserv_core, do_fm_mom_conserv_equal_a, &
36 do_fm_mom_conserv_equal_f, do_fm_mom_conserv_none, do_fm_mom_conserv_qm, &
37 do_multipole_section_off, do_multipole_section_on, do_par_atom, do_par_grid, &
38 do_qmmm_center_every_step, do_qmmm_center_max_minus_min, do_qmmm_center_never, &
39 do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, &
40 do_qmmm_image_calcmatrix, do_qmmm_image_iter, do_qmmm_link_gho, do_qmmm_link_imomm, &
41 do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, &
42 do_qmmm_wall_quadratic, do_qmmm_wall_reflective, gaussian, radius_qmmm_default
43 USE input_cp2k_mm, ONLY: create_genpot_section,&
44 create_goodwin_section,&
45 create_lj_section,&
46 create_nonbonded14_section,&
47 create_williams_section
48 USE input_cp2k_poisson, ONLY: create_gspace_interp_section,&
49 create_poisson_section
50 USE input_cp2k_subsys, ONLY: create_cell_section
51 USE input_keyword_types, ONLY: keyword_create,&
52 keyword_release,&
53 keyword_type
54 USE input_section_types, ONLY: section_add_keyword,&
55 section_add_subsection,&
56 section_create,&
57 section_release,&
58 section_type
59 USE input_val_types, ONLY: char_t,&
60 integer_t,&
61 lchar_t,&
62 logical_t,&
63 real_t
64 USE kinds, ONLY: dp
65 USE pw_spline_utils, ONLY: no_precond,&
66 precond_spl3_1,&
67 precond_spl3_2,&
68 precond_spl3_3,&
69 precond_spl3_aint,&
70 precond_spl3_aint2
71 USE string_utilities, ONLY: s2a
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75 PRIVATE
76
77 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_qmmm'
79
80 PUBLIC :: create_qmmm_section
81
82!***
83CONTAINS
84
85! **************************************************************************************************
86!> \brief Creates the QM/MM section
87!> \param section the section to create
88!> \author teo
89! **************************************************************************************************
90 SUBROUTINE create_qmmm_section(section)
91 TYPE(section_type), POINTER :: section
92
93 TYPE(keyword_type), POINTER :: keyword
94 TYPE(section_type), POINTER :: subsection
95
96 cpassert(.NOT. ASSOCIATED(section))
97 CALL section_create(section, __location__, name="qmmm", &
98 description="Controls QM/MM calculations, including mechanical, electrostatic, "// &
99 "Gaussian-expanded, and periodic embedding options.", &
100 n_keywords=6, n_subsections=3, repeats=.false., &
101 citations=[laino2005, laino2006])
102
103 NULLIFY (keyword, subsection)
104 CALL keyword_create(keyword, __location__, name="E_COUPL", &
105 variants=s2a("QMMM_COUPLING", "ECOUPL"), &
106 description="Selects the QM-MM coupling model used for the electrostatic interaction.", &
107 usage="E_COUPL GAUSS", &
108 enum_c_vals=s2a("NONE", "COULOMB", "GAUSS", "S-WAVE", "POINT_CHARGE"), &
109 enum_i_vals=[do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge], &
110 enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", &
111 "Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW", &
112 "Using fast Gaussian expansion of the electrostatic potential (Erf(r/rc)/r) "// &
113 "- not available for DFTB.", &
114 "Using fast Gaussian expansion of the s-wave electrostatic potential", &
115 "Using quantum mechanics derived point charges interacting with MM charges"), &
116 default_i_val=do_qmmm_none)
117 CALL section_add_keyword(section, keyword)
118 CALL keyword_release(keyword)
119
120 CALL keyword_create(keyword, __location__, name="MM_POTENTIAL_FILE_NAME", &
121 description="Name of the file containing the potential expansion in gaussians. See the "// &
122 "USE_GEEP_LIB keyword.", &
123 usage="MM_POTENTIAL_FILE_NAME {filename}", &
124 default_lc_val="MM_POTENTIAL")
125 CALL section_add_keyword(section, keyword)
126 CALL keyword_release(keyword)
127
128 CALL keyword_create(keyword, __location__, name="use_geep_lib", &
129 description=" This keyword enables the use of the internal GEEP library to generate the "// &
130 "gaussian expansion of the MM potential. Using this keyword there's no need to provide "// &
131 "the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian functions"// &
132 " to be used in the expansion.", &
133 usage="use_geep_lib INTEGER", &
134 default_i_val=0)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="nocompatibility", &
139 description="This keyword disables the compatibility of QM/MM "// &
140 "potential between CPMD and CP2K implementations. The compatibility"// &
141 " is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2]. "// &
142 "This keyword has effect only selecting GAUSS E_COUPLING type.", &
143 usage="nocompatibility LOGICAL", &
144 default_l_val=.false., lone_keyword_l_val=.true.)
145 CALL section_add_keyword(section, keyword)
146 CALL keyword_release(keyword)
147
148 CALL keyword_create(keyword, __location__, name="eps_mm_rspace", &
149 description="Set the threshold for the collocation of the GEEP gaussian functions. "// &
150 "this keyword affects only the GAUSS E_COUPLING.", &
151 usage="eps_mm_rspace real", &
152 default_r_val=1.0e-10_dp)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, name="SPHERICAL_CUTOFF", &
157 description="Set the spherical cutoff for the QMMM electrostatic interaction. "// &
158 "This acts like a charge multiplicative factor dependent on cutoff. For MM atoms "// &
159 "farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed "// &
160 "with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). "// &
161 "Two values are required: the first one is the distance cutoff. The second one controls "// &
162 "the stiffness of the smoothing.", &
163 usage="SPHERICAL_CUTOFF <REAL>", default_r_vals=[-1.0_dp, 0.0_dp], n_var=2, &
164 unit_str="angstrom")
165 CALL section_add_keyword(section, keyword)
166 CALL keyword_release(keyword)
167
168 CALL keyword_create(keyword, __location__, name="parallel_scheme", &
169 description="Chooses the parallel_scheme for the long range Potential ", &
170 usage="parallel_scheme (ATOM|GRID)", &
171 enum_c_vals=s2a("ATOM", "GRID"), &
172 enum_desc=s2a("parallelizes on atoms. grids replicated. "// &
173 "Replication of the grids can be quite expensive memory wise if running on a system "// &
174 "with limited memory per core. The grid option may be preferred in this case.", &
175 "parallelizes on grid slices. atoms replicated."), &
176 enum_i_vals=[do_par_atom, do_par_grid], &
177 default_i_val=do_par_atom)
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 ! Centering keywords
182 CALL keyword_create(keyword, __location__, name="CENTER", &
183 description="This keyword sets when the QM system is automatically "// &
184 "centered. Default is EVERY_STEP.", &
185 usage="center (EVERY_STEP|SETUP_ONLY|NEVER)", &
186 enum_c_vals=s2a("EVERY_STEP", "SETUP_ONLY", "NEVER"), &
187 enum_desc=s2a("Re-center every step", &
188 "Center at first step only", &
189 "Never center"), &
190 enum_i_vals=[do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never], &
191 default_i_val=do_qmmm_center_every_step)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="CENTER_TYPE", &
196 description="This keyword specifies how to do the QM system centering.", &
197 usage="center_type (MAX_MINUS_MIN|PBC_AWARE_MAX_MINUS_MIN)", &
198 enum_c_vals=s2a("MAX_MINUS_MIN", "PBC_AWARE_MAX_MINUS_MIN"), &
199 enum_desc=s2a("Center of box defined by maximum coordinate minus minimum coordinate", &
200 "PBC-aware centering (useful for &QMMM&FORCE_MIXING)"), &
201 enum_i_vals=[do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware], &
202 default_i_val=do_qmmm_center_max_minus_min)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 CALL keyword_create(keyword, __location__, name="CENTER_GRID", &
207 description="This keyword specifies whether the QM system is centered in units of the grid spacing.", &
208 usage="CENTER_GRID LOGICAL", &
209 default_l_val=.false.)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 CALL keyword_create(keyword, __location__, name="initial_translation_vector", &
214 description="This keyword specify the initial translation vector to be applied to the system.", &
215 usage="initial_translation_vector <REAL> <REAL> <REAL>", &
216 n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 CALL keyword_create( &
221 keyword, __location__, name="DELTA_CHARGE", &
222 description="Additional net charge relative to that specified in DFT section. Used automatically by force mixing", &
223 usage="DELTA_CHARGE q", default_i_val=0, &
224 n_var=1, type_of_var=integer_t, repeats=.false.)
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 ! NB: remember to create these
229 CALL create_qmmm_force_mixing_section(subsection)
230 CALL section_add_subsection(section, subsection)
231 CALL section_release(subsection)
232
233 CALL create_qmmm_qm_kinds(subsection)
234 CALL section_add_subsection(section, subsection)
235 CALL section_release(subsection)
236
237 CALL create_qmmm_mm_kinds(subsection)
238 CALL section_add_subsection(section, subsection)
239 CALL section_release(subsection)
240
241 CALL create_cell_section(subsection, periodic=use_perd_none)
242 CALL section_add_subsection(section, subsection)
243 CALL section_release(subsection)
244
245 CALL create_qmmm_periodic_section(subsection)
246 CALL section_add_subsection(section, subsection)
247 CALL section_release(subsection)
248
249 CALL create_qmmm_link_section(subsection)
250 CALL section_add_subsection(section, subsection)
251 CALL section_release(subsection)
252
253 CALL create_qmmm_interp_section(subsection)
254 CALL section_add_subsection(section, subsection)
255 CALL section_release(subsection)
256
257 CALL create_qmmm_forcefield_section(subsection)
258 CALL section_add_subsection(section, subsection)
259 CALL section_release(subsection)
260
261 CALL create_qmmm_walls_section(subsection)
262 CALL section_add_subsection(section, subsection)
263 CALL section_release(subsection)
264
265 CALL create_qmmm_image_charge_section(subsection)
266 CALL section_add_subsection(section, subsection)
267 CALL section_release(subsection)
268
269 CALL create_print_qmmm_section(subsection)
270 CALL section_add_subsection(section, subsection)
271 CALL section_release(subsection)
272
273 END SUBROUTINE create_qmmm_section
274
275! **************************************************************************************************
276!> \brief Input section to create MM kinds sections
277!> \param section ...
278!> \author tlaino
279! **************************************************************************************************
280 SUBROUTINE create_qmmm_mm_kinds(section)
281 TYPE(section_type), POINTER :: section
282
283 TYPE(keyword_type), POINTER :: keyword
284
285 NULLIFY (keyword)
286 cpassert(.NOT. ASSOCIATED(section))
287 CALL section_create(section, __location__, name="MM_KIND", &
288 description="Information about the MM kind in the QM/MM scheme", &
289 n_keywords=2, n_subsections=0, repeats=.true.)
290
291 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
292 description="The MM kind", usage="O", n_var=1, type_of_var=char_t)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="RADIUS", &
297 description="Specifies the radius of the atomic kinds", &
298 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", &
299 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
300 CALL section_add_keyword(section, keyword)
301 CALL keyword_release(keyword)
302
303 CALL keyword_create(keyword, __location__, name="CORR_RADIUS", &
304 description="Specifies the correction radius of the atomic kinds"// &
305 " The correction radius is connected to the use of the compatibility keyword.", &
306 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
307 CALL section_add_keyword(section, keyword)
308 CALL keyword_release(keyword)
309
310 END SUBROUTINE create_qmmm_mm_kinds
311
312! **************************************************************************************************
313!> \brief Input section to create FORCE_MIXING sections
314!> \param section ...
315!> \author noam
316! **************************************************************************************************
317 SUBROUTINE create_qmmm_force_mixing_section(section)
318 TYPE(section_type), POINTER :: section
319
320 TYPE(keyword_type), POINTER :: keyword
321 TYPE(section_type), POINTER :: link_subsection, print_key, &
322 qm_kinds_subsection, subsection
323
324 NULLIFY (keyword)
325 cpassert(.NOT. ASSOCIATED(section))
326 CALL section_create(section, __location__, name="FORCE_MIXING", &
327 description="This section enables and defines parameters for force-mixing based QM/MM,"// &
328 " which actually does two conventional QM/MM calculations, on a small"// &
329 " and a large QM region, and combines the MM forces from one and QM"// &
330 " forces from the other to create a complete set of forces. Energy is"// &
331 " not conserved (although the QM/MM energy from the large QM region calculation is reported)"// &
332 " so a proper thermostat (i.e. massive, and able to handle dissipation, such as"// &
333 " Adaptive Langevin (AD_LANGEVIN)) must be used. For some propagation algorithms"// &
334 " (NVT and REFTRAJ MD ensembles) algorithm is adaptive,"// &
335 " including molecules hysteretically based on their instantaneous distance from the core region."// &
336 " Information on core/QM/buffer labels can be written in PDB file using"// &
337 " MOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a"// &
338 " meaningfull stress, or an energy that is consistent with the forces."// &
339 " For GEO_OPT this means"// &
340 " only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and"// &
341 " MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T", &
342 n_keywords=5, n_subsections=3, repeats=.false., &
343 citations=[bernstein2009, bernstein2012])
344
345 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
346 description="Enables force-mixing", &
347 default_l_val=.false., lone_keyword_l_val=.true.)
348 CALL section_add_keyword(section, keyword)
349 CALL keyword_release(keyword)
350
351 CALL keyword_create(keyword, __location__, name="MOMENTUM_CONSERVATION_TYPE", &
352 description="How to apply force to get momentum conservation", &
353 usage="MOMENTUM_CONSERVATION_TYPE <type>", &
354 enum_c_vals=s2a("NONE", "EQUAL_F", "EQUAL_A"), &
355 enum_i_vals=[do_fm_mom_conserv_none, do_fm_mom_conserv_equal_f, do_fm_mom_conserv_equal_a], &
356 enum_desc=s2a("No momentum conservation", &
357 "Equal force on each atom", &
358 "Equal acceleration on each atom"), &
359 default_i_val=do_fm_mom_conserv_equal_a)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 CALL keyword_create(keyword, __location__, name="MOMENTUM_CONSERVATION_REGION", &
364 description="Region to apply correction force to for momentum conservation", &
365 usage="MOMENTUM_CONSERVATION_REGION <label>", &
366 enum_c_vals=s2a("CORE", "QM", "BUFFER"), &
367 enum_i_vals=[do_fm_mom_conserv_core, do_fm_mom_conserv_qm, do_fm_mom_conserv_buffer], &
368 enum_desc=s2a("Apply to QM core region", &
369 "Apply to full QM (dynamics) region", &
370 "Apply to QM+buffer regions"), &
371 default_i_val=do_fm_mom_conserv_qm)
372 CALL section_add_keyword(section, keyword)
373 CALL keyword_release(keyword)
374
375 CALL keyword_create(keyword, __location__, name="R_CORE", &
376 description="Specify the inner and outer radii of core QM region."// &
377 " All molecules with any atoms within this distance (hysteretically) of any atoms"// &
378 " specified as QM in enclosing QM/MM section will be core QM atoms in the force-mixing calculation.", &
379 usage="R_CORE <real> <real>", n_var=2, type_of_var=real_t, &
380 default_r_vals=[cp_unit_to_cp2k(0.0_dp, "angstrom"), &
381 cp_unit_to_cp2k(0.0_dp, "angstrom")], &
382 unit_str="angstrom")
383 CALL section_add_keyword(section, keyword)
384 CALL keyword_release(keyword)
385
386 CALL keyword_create(keyword, __location__, name="R_QM", &
387 description="Specify the inner and outer radii of QM dynamics region."// &
388 " All molecules with atoms within this distance (hysteretically) of any atoms in"// &
389 " core will follow QM dynamics in the force-mixing calculation.", &
390 usage="R_QM <real> <real>", n_var=2, type_of_var=real_t, &
391 default_r_vals=[cp_unit_to_cp2k(0.5_dp, "angstrom"), &
392 cp_unit_to_cp2k(1.0_dp, "angstrom")], &
393 unit_str="angstrom")
394 CALL section_add_keyword(section, keyword)
395 CALL keyword_release(keyword)
396
397 CALL keyword_create(keyword, __location__, name="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST", &
398 description="Makes the extended QM zone be defined hysterestically"// &
399 " by distance from QM core list (i.e. atoms specified explicitly by"// &
400 " user) instead of from full QM core region (specified by user + hysteretic"// &
401 " selection + unbreakable bonds)", &
402 usage="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST <logical>", n_var=1, type_of_var=logical_t, &
403 default_l_val=.false., repeats=.false.)
404 CALL section_add_keyword(section, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="R_BUF", &
408 description="Specify the inner and outer radii of buffer region."// &
409 " All atoms within this distance (hysteretically) of any QM atoms"// &
410 " will be buffer atoms in the force-mixing calculation.", &
411 usage="R_BUF <real> <real>", n_var=2, type_of_var=real_t, &
412 default_r_vals=[cp_unit_to_cp2k(0.5_dp, "angstrom"), &
413 cp_unit_to_cp2k(1.0_dp, "angstrom")], &
414 unit_str="angstrom")
415 CALL section_add_keyword(section, keyword)
416 CALL keyword_release(keyword)
417
418 CALL keyword_create(keyword, __location__, name="QM_KIND_ELEMENT_MAPPING", &
419 description="Mapping from elements to QM_KINDs for adaptively included atoms.", &
420 usage="QM_KIND_ELEMENT_MAPPING {El} {QM_KIND}", &
421 n_var=2, type_of_var=char_t, repeats=.true.)
422 CALL section_add_keyword(section, keyword)
423 CALL keyword_release(keyword)
424
425 CALL keyword_create(keyword, __location__, name="MAX_N_QM", &
426 description="Maximum number of QM atoms, for detection of runaway adaptive selection.", &
427 usage="MAX_N_QM int", default_i_val=300, &
428 n_var=1, type_of_var=integer_t, repeats=.false.)
429 CALL section_add_keyword(section, keyword)
430 CALL keyword_release(keyword)
431
432 CALL keyword_create(keyword, __location__, name="ADAPTIVE_EXCLUDE_MOLECULES", &
433 description="List of molecule names to exclude from adaptive regions (e.g. big things like proteins)", &
434 usage="ADAPTIVE_EXCLUDE_MOLECULES molec1 molec2 ...", &
435 n_var=-1, type_of_var=char_t, repeats=.false.)
436 CALL section_add_keyword(section, keyword)
437 CALL keyword_release(keyword)
438
439 CALL keyword_create(keyword, __location__, name="EXTENDED_DELTA_CHARGE", &
440 description="Additional net charge in extended region relative to core (core charge is"// &
441 " specified in DFT section, as usual for a convetional QM/MM calculation)", &
442 usage="EXTENDED_DELTA_CHARGE q", default_i_val=0, &
443 n_var=1, type_of_var=integer_t, repeats=.false.)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 ! QM_NON_ADAPTIVE subsection
448 NULLIFY (subsection)
449 CALL section_create(subsection, __location__, name="QM_NON_ADAPTIVE", &
450 description="List of atoms always in QM region, non-adaptively", &
451 n_keywords=0, n_subsections=1, repeats=.true.)
452
453 NULLIFY (qm_kinds_subsection)
454 CALL create_qmmm_qm_kinds(qm_kinds_subsection)
455 CALL section_add_subsection(subsection, qm_kinds_subsection)
456 CALL section_release(qm_kinds_subsection)
457
458 CALL section_add_subsection(section, subsection)
459 CALL section_release(subsection)
460
461 ! BUFFER_NON_ADAPTIVE subsection
462 NULLIFY (subsection)
463 CALL section_create(subsection, __location__, name="BUFFER_NON_ADAPTIVE", &
464 description="List of atoms always in buffer region, non-adaptively, and any needed LINK sections", &
465 n_keywords=0, n_subsections=1, repeats=.true.)
466
467 NULLIFY (qm_kinds_subsection)
468 CALL create_qmmm_qm_kinds(qm_kinds_subsection)
469 CALL section_add_subsection(subsection, qm_kinds_subsection)
470 CALL section_release(qm_kinds_subsection)
471 NULLIFY (link_subsection)
472 CALL create_qmmm_link_section(link_subsection)
473 CALL section_add_subsection(subsection, link_subsection)
474 CALL section_release(link_subsection)
475
476 CALL section_add_subsection(section, subsection)
477 CALL section_release(subsection)
478
479 ![NB] also need a list?
480 ![NB] maybe not list+links , but some sort of link template
481 ![NB] also, breakable bonds?
482 ! BUFFER_LINKS subsection
483 NULLIFY (subsection)
484 CALL section_create( &
485 subsection, __location__, name="BUFFER_LINKS", &
486 description="Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation. "// &
487 "Ignored - need to implement buffer selection by atom and walking of connectivity data.", &
488 n_keywords=0, n_subsections=1, repeats=.true.)
489
490 NULLIFY (link_subsection)
491 CALL create_qmmm_link_section(link_subsection)
492 CALL section_add_subsection(subsection, link_subsection)
493 CALL section_release(link_subsection)
494
495 CALL section_add_subsection(section, subsection)
496 CALL section_release(subsection)
497
498 ! RESTART_INFO subsection
499 NULLIFY (subsection)
500 CALL section_create(subsection, __location__, name="RESTART_INFO", &
501 description="This section provides information about old force-mixing indices and labels, "// &
502 "for restarts.", &
503 n_keywords=2, n_subsections=0, repeats=.false.)
504
505 CALL keyword_create(keyword, __location__, name="INDICES", &
506 description="Indices of atoms in previous step QM regions.", &
507 usage="INDICES 1 2 ...", &
508 n_var=-1, type_of_var=integer_t, repeats=.true.)
509 CALL section_add_keyword(subsection, keyword)
510 CALL keyword_release(keyword)
511
512 CALL keyword_create(keyword, __location__, name="LABELS", &
513 description="Labels of atoms in previous step QM regions.", &
514 usage="LABELS 1 1 ...", &
515 n_var=-1, type_of_var=integer_t, repeats=.true.)
516 CALL section_add_keyword(subsection, keyword)
517 CALL keyword_release(keyword)
518
519 CALL section_add_subsection(section, subsection)
520 CALL section_release(subsection)
521
522 ! PRINT subsection, with keys for neighbor list
523 CALL section_create(subsection, __location__, name="print", &
524 description="Section of possible print options in FORCE_MIXING.", &
525 n_keywords=0, n_subsections=2, repeats=.false.)
526 NULLIFY (print_key)
527 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
528 description="Activates the printing of the subcells used for the "// &
529 "generation of neighbor lists.", unit_str="angstrom", &
530 print_level=high_print_level, filename="__STD_OUT__")
531 CALL section_add_subsection(subsection, print_key)
532 CALL section_release(print_key)
533
534 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
535 description="Activates the printing of the neighbor lists used"// &
536 " for the hysteretic region calculations.", &
537 print_level=high_print_level, filename="", unit_str="angstrom")
538 CALL section_add_subsection(subsection, print_key)
539 CALL section_release(print_key)
540
541 CALL section_add_subsection(section, subsection)
542 CALL section_release(subsection)
543
544 END SUBROUTINE create_qmmm_force_mixing_section
545
546! **************************************************************************************************
547!> \brief Input section to create QM kinds sections
548!> \param section ...
549!> \author tlaino
550! **************************************************************************************************
551 SUBROUTINE create_qmmm_qm_kinds(section)
552 TYPE(section_type), POINTER :: section
553
554 TYPE(keyword_type), POINTER :: keyword
555
556 NULLIFY (keyword)
557 cpassert(.NOT. ASSOCIATED(section))
558 CALL section_create(section, __location__, name="QM_KIND", &
559 description="Information about the QM kind in the QM/MM scheme", &
560 n_keywords=3, n_subsections=0, repeats=.true.)
561
562 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
563 description="The QM kind", usage="O", n_var=1, type_of_var=char_t)
564 CALL section_add_keyword(section, keyword)
565 CALL keyword_release(keyword)
566
567 CALL keyword_create(keyword, __location__, name="MM_INDEX", &
568 description="The indexes of the MM atoms that have this kind. This keyword can be"// &
569 " repeated several times (useful if you have to specify many indexes).", &
570 usage="MM_INDEX 1 2", &
571 n_var=-1, type_of_var=integer_t, repeats=.true.)
572 CALL section_add_keyword(section, keyword)
573 CALL keyword_release(keyword)
574
575 END SUBROUTINE create_qmmm_qm_kinds
576
577! **************************************************************************************************
578!> \brief Input section to set QM/MM periodic boundary conditions
579!> \param section ...
580!> \author tlaino
581! **************************************************************************************************
582 SUBROUTINE create_qmmm_walls_section(section)
583 TYPE(section_type), POINTER :: section
584
585 TYPE(keyword_type), POINTER :: keyword
586
587 NULLIFY (keyword)
588 cpassert(.NOT. ASSOCIATED(section))
589 CALL section_create(section, __location__, name="WALLS", &
590 description="Enables Walls for the QM box. This can be used to avoid that QM"// &
591 " atoms move out of the QM box.", &
592 n_keywords=0, n_subsections=0, repeats=.false.)
593
594 CALL keyword_create(keyword, __location__, name="WALL_SKIN", &
595 description="Specify the value of the skin of the Wall in each dimension. "// &
596 "The wall's effect is felt when atoms fall within the skin of the Wall.", &
597 usage="WALL_SKIN <real> <real> <real>", n_var=3, type_of_var=real_t, &
598 default_r_vals=[cp_unit_to_cp2k(0.5_dp, "angstrom"), &
599 cp_unit_to_cp2k(0.5_dp, "angstrom"), &
600 cp_unit_to_cp2k(0.5_dp, "angstrom")], &
601 unit_str="angstrom")
602 CALL section_add_keyword(section, keyword)
603 CALL keyword_release(keyword)
604
605 CALL keyword_create(keyword, __location__, name="TYPE", &
606 description="Specifies the type of wall", &
607 usage="TYPE REFLECTIVE", &
608 enum_c_vals=s2a("NONE", "REFLECTIVE", "QUADRATIC"), &
609 enum_i_vals=[do_qmmm_wall_none, do_qmmm_wall_reflective, do_qmmm_wall_quadratic], &
610 enum_desc=s2a("No Wall around QM box", &
611 "Reflective Wall around QM box", &
612 "Quadratic Wall around QM box"), &
613 default_i_val=do_qmmm_wall_reflective)
614 CALL section_add_keyword(section, keyword)
615 CALL keyword_release(keyword)
616
617 CALL keyword_create(keyword, __location__, name="K", &
618 description="Specify the value of the the force constant for the quadratic wall", &
619 usage="K <real>", unit_str='internal_cp2k', &
620 type_of_var=real_t)
621 CALL section_add_keyword(section, keyword)
622 CALL keyword_release(keyword)
623
624 END SUBROUTINE create_qmmm_walls_section
625
626! ****************************************************************************
627!> \brief Input section for QM/MM image charge calculations
628!> \param section ...
629!> \author Dorothea Golze
630! **************************************************************************************************
631 SUBROUTINE create_qmmm_image_charge_section(section)
632 TYPE(section_type), POINTER :: section
633
634 TYPE(keyword_type), POINTER :: keyword
635 TYPE(section_type), POINTER :: subsection
636
637 NULLIFY (keyword, subsection)
638 cpassert(.NOT. ASSOCIATED(section))
639 CALL section_create(section, __location__, name="IMAGE_CHARGE", &
640 description="Inclusion of polarization effects within the image charge "// &
641 "approach for systems where QM molecules are physisorbed on e.g. metal "// &
642 "surfaces described by MM. This correction introduces only a very small overhead. "// &
643 "QM box size has to be equal to MM box size.", &
644 n_keywords=3, n_subsections=1, repeats=.false., &
645 citations=[golze2013])
646
647 CALL keyword_create(keyword, __location__, name="MM_ATOM_LIST", &
648 description="List of MM atoms carrying an induced Gaussian charge. "// &
649 "If this keyword is not given, all MM atoms will carry an image charge.", &
650 usage="MM_ATOM_LIST 1 2 3 or 1..3 ", n_var=-1, type_of_var=integer_t, &
651 repeats=.true.)
652 CALL section_add_keyword(section, keyword)
653 CALL keyword_release(keyword)
654
655 CALL keyword_create(keyword, __location__, name="WIDTH", &
656 description="Specifies the value of the width of the (induced) Gaussian "// &
657 "charge distribution carried by each MM atom.", &
658 usage="WIDTH <real> ", n_var=1, type_of_var=real_t, &
659 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom^-2"), &
660 unit_str="angstrom^-2")
661 CALL section_add_keyword(section, keyword)
662 CALL keyword_release(keyword)
663
664 CALL keyword_create(keyword, __location__, name="EXT_POTENTIAL", &
665 description="External potential applied to the metal electrode ", &
666 usage="EXT_POTENTIAL <real> ", n_var=1, type_of_var=real_t, &
667 default_r_val=0.0_dp, &
668 unit_str="volt")
669 CALL section_add_keyword(section, keyword)
670 CALL keyword_release(keyword)
671
672 CALL keyword_create(keyword, __location__, name="DETERM_COEFF", &
673 description="Specifies how the coefficients are determined.", &
674 usage="DETERM_COEFF ITERATIVE", &
675 enum_c_vals=s2a("CALC_MATRIX", "ITERATIVE"), &
676 enum_i_vals=[do_qmmm_image_calcmatrix, do_qmmm_image_iter], &
677 enum_desc=s2a("Calculates image matrix and solves linear set of equations", &
678 "Uses an iterative scheme to calculate the coefficients"), &
679 default_i_val=do_qmmm_image_calcmatrix)
680 CALL section_add_keyword(section, keyword)
681 CALL keyword_release(keyword)
682
683 CALL keyword_create(keyword, __location__, name="RESTART_IMAGE_MATRIX", &
684 description="Restart the image matrix. Useful when "// &
685 "calculating coefficients iteratively (the image matrix "// &
686 "is used as preconditioner in that case)", &
687 usage="RESTART_IMAGE_MATRIX", default_l_val=.false., &
688 lone_keyword_l_val=.true.)
689 CALL section_add_keyword(section, keyword)
690 CALL keyword_release(keyword)
691
692 CALL keyword_create(keyword, __location__, name="IMAGE_RESTART_FILE_NAME", &
693 description="File name where to read the image matrix used "// &
694 "as preconditioner in the iterative scheme", &
695 usage="IMAGE_RESTART_FILE_NAME <FILENAME>", &
696 type_of_var=lchar_t)
697 CALL section_add_keyword(section, keyword)
698 CALL keyword_release(keyword)
699
700 CALL keyword_create(keyword, __location__, name="IMAGE_MATRIX_METHOD", &
701 description="Method for calculating the image matrix.", &
702 usage="IMAGE_MATRIX_METHOD MME", &
703 enum_c_vals=s2a("GPW", "MME"), &
704 enum_i_vals=[do_eri_gpw, do_eri_mme], &
705 enum_desc=s2a("Uses Gaussian Plane Wave method [Golze2013]", &
706 "Uses MiniMax-Ewald method (ERI_MME subsection)"), &
707 default_i_val=do_eri_mme)
708 CALL section_add_keyword(section, keyword)
709 CALL keyword_release(keyword)
710
711 ! for qmmm image charges we can afford taking the most accurate minimax approximation
712 CALL create_eri_mme_section(subsection, default_n_minimax=53)
713 CALL section_add_subsection(section, subsection)
714 CALL section_release(subsection)
715
716 END SUBROUTINE create_qmmm_image_charge_section
717
718! **************************************************************************************************
719!> \brief Input section to set QM/MM periodic boundary conditions
720!> \param section ...
721!> \author tlaino
722! **************************************************************************************************
723 SUBROUTINE create_qmmm_periodic_section(section)
724 TYPE(section_type), POINTER :: section
725
726 TYPE(keyword_type), POINTER :: keyword
727 TYPE(section_type), POINTER :: subsection
728
729 NULLIFY (keyword, subsection)
730 cpassert(.NOT. ASSOCIATED(section))
731 CALL section_create(section, __location__, name="PERIODIC", &
732 description="Specify parameters for QM/MM periodic boundary conditions calculations", &
733 n_keywords=0, n_subsections=0, repeats=.false., &
734 citations=[laino2006])
735
736 CALL keyword_create( &
737 keyword, __location__, name="GMAX", &
738 description="Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.", &
739 usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
740 CALL section_add_keyword(section, keyword)
741 CALL keyword_release(keyword)
742
743 CALL keyword_create(keyword, __location__, name="REPLICA", &
744 description="Specifies the number of replica to take into consideration for the real part of the "// &
745 "calculation. Default is letting the qmmm module decide how many replica you really need.", &
746 usage="REPLICA <integer>", n_var=1, default_i_val=-1)
747 CALL section_add_keyword(section, keyword)
748 CALL keyword_release(keyword)
749
750 CALL keyword_create(keyword, __location__, name="NGRIDS", &
751 description="Specifies the number of grid points used for the Interpolation of the G-space term", &
752 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
753 CALL section_add_keyword(section, keyword)
754 CALL keyword_release(keyword)
755
756 CALL create_multipole_qmmm_section(subsection)
757 CALL section_add_subsection(section, subsection)
758 CALL section_release(subsection)
759
760 CALL create_gspace_interp_section(subsection)
761 CALL section_add_subsection(section, subsection)
762 CALL section_release(subsection)
763
764 CALL create_poisson_section(subsection)
765 CALL section_add_subsection(section, subsection)
766 CALL section_release(subsection)
767
768 CALL cp_print_key_section_create(subsection, __location__, "check_spline", &
769 description="Controls the checking of the G-space term Spline Interpolation.", &
770 print_level=medium_print_level, filename="GSpace-SplInterp")
771 CALL section_add_subsection(section, subsection)
772 CALL section_release(subsection)
773
774 END SUBROUTINE create_qmmm_periodic_section
775
776! **************************************************************************************************
777!> \brief Section to set-up parameters for decoupling using the Bloechl scheme
778!> \param section the section to create
779!> \par History
780!> Dorothea Golze [04.2014] copied from input_cp2k_poisson.F and
781!> enabled switch-on/off
782!> \author teo
783! **************************************************************************************************
784 SUBROUTINE create_multipole_qmmm_section(section)
785 TYPE(section_type), POINTER :: section
786
787 TYPE(keyword_type), POINTER :: keyword
788 TYPE(section_type), POINTER :: subsection
789
790 cpassert(.NOT. ASSOCIATED(section))
791
792 CALL section_create(section, __location__, name="MULTIPOLE", &
793 description="This section is used to set up the decoupling of QM periodic images with "// &
794 "the use of density derived atomic point charges. Switched on by default even if not "// &
795 "explicitly given. Can be switched off if e.g. QM and MM box are of the same size.", &
796 n_keywords=1, n_subsections=0, repeats=.false.)
797
798 NULLIFY (keyword, subsection)
799 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
800 description="Defines the usage of the multipole section", &
801 usage="ON", &
802 enum_c_vals=s2a("ON", "OFF"), &
803 enum_i_vals=[do_multipole_section_on, do_multipole_section_off], &
804 enum_desc=s2a("switch on MULTIPOLE section", &
805 "switch off MULTIPOLE section"), &
806 default_i_val=do_multipole_section_on, lone_keyword_i_val=do_multipole_section_on)
807 CALL section_add_keyword(section, keyword)
808 CALL keyword_release(keyword)
809
810 CALL keyword_create(keyword, __location__, name="RCUT", &
811 description="Real space cutoff for the Ewald sum.", &
812 usage="RCUT {real}", n_var=1, type_of_var=real_t, &
813 unit_str="angstrom")
814 CALL section_add_keyword(section, keyword)
815 CALL keyword_release(keyword)
816
817 CALL keyword_create(keyword, __location__, name="EWALD_PRECISION", &
818 description="Precision achieved in the Ewald sum.", &
819 usage="EWALD_PRECISION {real}", n_var=1, type_of_var=real_t, &
820 unit_str="hartree", default_r_val=1.0e-6_dp)
821 CALL section_add_keyword(section, keyword)
822 CALL keyword_release(keyword)
823
824 CALL keyword_create(keyword, __location__, name="ANALYTICAL_GTERM", &
825 description="Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.", &
826 usage="ANALYTICAL_GTERM <LOGICAL>", &
827 default_l_val=.false., lone_keyword_l_val=.true.)
828 CALL section_add_keyword(section, keyword)
829 CALL keyword_release(keyword)
830
831 CALL keyword_create(keyword, __location__, name="NGRIDS", &
832 description="Specifies the number of grid points used for the Interpolation of the G-space term", &
833 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL create_gspace_interp_section(subsection)
838 CALL section_add_subsection(section, subsection)
839 CALL section_release(subsection)
840
841 CALL cp_print_key_section_create(subsection, __location__, "check_spline", &
842 description="Controls the checking of the G-space term Spline Interpolation.", &
843 print_level=medium_print_level, filename="GSpace-SplInterp")
844 CALL section_add_subsection(section, subsection)
845 CALL section_release(subsection)
846
847 CALL cp_print_key_section_create(subsection, __location__, "program_run_info", &
848 description="Controls the printing of basic information during the run", &
849 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
850 CALL section_add_subsection(section, subsection)
851 CALL section_release(subsection)
852
853 END SUBROUTINE create_multipole_qmmm_section
854
855! **************************************************************************************************
856!> \brief creates the qm/mm forcefield section to override to the FF specification
857!> given in the FIST input
858!> \param section ...
859!> \author tlaino
860! **************************************************************************************************
861 SUBROUTINE create_qmmm_forcefield_section(section)
862 TYPE(section_type), POINTER :: section
863
864 TYPE(keyword_type), POINTER :: keyword
865 TYPE(section_type), POINTER :: subsection
866
867 NULLIFY (subsection, keyword)
868 cpassert(.NOT. ASSOCIATED(section))
869 CALL section_create(section, __location__, name="FORCEFIELD", &
870 description="Specify information on the QM/MM forcefield", &
871 n_keywords=0, n_subsections=2, repeats=.true.)
872
873 CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
874 description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
875 " sum of different kinds of potential. Useful for piecewise defined potentials.", &
876 usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
877 CALL section_add_keyword(section, keyword)
878 CALL keyword_release(keyword)
879
880 CALL create_qmmm_ff_nb_section(subsection)
881 CALL section_add_subsection(section, subsection)
882 CALL section_release(subsection)
883
884 CALL create_nonbonded14_section(subsection)
885 CALL section_add_subsection(section, subsection)
886 CALL section_release(subsection)
887
888 END SUBROUTINE create_qmmm_forcefield_section
889
890! **************************************************************************************************
891!> \brief creates the qm/mm forcefield section to override to the FF specification
892!> given in the FIST input - NONBONDED PART
893!> \param section ...
894!> \author tlaino
895! **************************************************************************************************
896 SUBROUTINE create_qmmm_ff_nb_section(section)
897 TYPE(section_type), POINTER :: section
898
899 TYPE(section_type), POINTER :: subsection
900
901 NULLIFY (subsection)
902 cpassert(.NOT. ASSOCIATED(section))
903 CALL section_create(section, __location__, name="NONBONDED", &
904 description="Specify information on the QM/MM non-bonded forcefield", &
905 n_keywords=0, n_subsections=2, repeats=.true.)
906
907 CALL create_lj_section(subsection)
908 CALL section_add_subsection(section, subsection)
909 CALL section_release(subsection)
910
911 CALL create_williams_section(subsection)
912 CALL section_add_subsection(section, subsection)
913 CALL section_release(subsection)
914
915 CALL create_goodwin_section(subsection)
916 CALL section_add_subsection(section, subsection)
917 CALL section_release(subsection)
918
919 CALL create_genpot_section(subsection)
920 CALL section_add_subsection(section, subsection)
921 CALL section_release(subsection)
922
923 END SUBROUTINE create_qmmm_ff_nb_section
924
925! **************************************************************************************************
926!> \brief creates the qm/mm link section
927!> \param section ...
928!> \author tlaino
929! **************************************************************************************************
930 SUBROUTINE create_qmmm_link_section(section)
931 TYPE(section_type), POINTER :: section
932
933 TYPE(keyword_type), POINTER :: keyword
934 TYPE(section_type), POINTER :: subsection
935
936 NULLIFY (keyword, subsection)
937 cpassert(.NOT. ASSOCIATED(section))
938 CALL section_create(section, __location__, name="LINK", &
939 description="Specify information on the QM/MM link treatment", &
940 n_keywords=7, n_subsections=2, repeats=.true.)
941
942 CALL keyword_create(keyword, __location__, name="QM_INDEX", &
943 variants=["QM"], &
944 description="Specifies the index of the QM atom involved in the QM/MM link", &
945 usage="QM_INDEX integer", n_var=1, type_of_var=integer_t)
946 CALL section_add_keyword(section, keyword)
947 CALL keyword_release(keyword)
948
949 CALL keyword_create(keyword, __location__, name="QM_KIND", &
950 description="Specifies the element of the QM capping atom involved in the QM/MM link", &
951 usage="QM_KIND char", n_var=1, type_of_var=char_t, &
952 default_c_val="H")
953 CALL section_add_keyword(section, keyword)
954 CALL keyword_release(keyword)
955
956 CALL keyword_create(keyword, __location__, name="MM_INDEX", &
957 variants=["MM"], &
958 description="Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.", &
959 usage="MM_INDEX integer", n_var=1, type_of_var=integer_t)
960 CALL section_add_keyword(section, keyword)
961 CALL keyword_release(keyword)
962
963 CALL keyword_create(keyword, __location__, name="RADIUS", &
964 description="Overwrite the specification of the radius only for the MM atom involved in the link. "// &
965 "Default is to use the same radius as for the specified type.", &
966 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
967 CALL section_add_keyword(section, keyword)
968 CALL keyword_release(keyword)
969
970 CALL keyword_create( &
971 keyword, __location__, name="CORR_RADIUS", &
972 description="Overwrite the specification of the correction radius only for the MM atom involved in the link. "// &
973 "Default is to use the same correction radius as for the specified type.", &
974 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
975 CALL section_add_keyword(section, keyword)
976 CALL keyword_release(keyword)
977
978 CALL keyword_create(keyword, __location__, name="LINK_TYPE", &
979 variants=["LINK ", "TYPE ", "LTYPE"], &
980 description="Specifies the method to use to treat the defined QM/MM link", &
981 usage="LINK_TYPE char", &
982 enum_c_vals=s2a("IMOMM", "GHO", "PSEUDO"), &
983 enum_i_vals=[do_qmmm_link_imomm, do_qmmm_link_gho, do_qmmm_link_pseudo], &
984 enum_desc=s2a("Use Integrated Molecular Orbital Molecular Mechanics method", &
985 "Use Generalized Hybrid Orbital method", &
986 "Use a monovalent pseudo-potential"), &
987 default_i_val=do_qmmm_link_imomm)
988 CALL section_add_keyword(section, keyword)
989 CALL keyword_release(keyword)
990
991 CALL keyword_create(keyword, __location__, name="ALPHA_IMOMM", &
992 variants=s2a("ALPHA"), &
993 description="Specifies the scaling factor to be used for projecting the forces "// &
994 "on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. "// &
995 "A good guess can be derived from the bond distances of the forcefield: "// &
996 "alpha = r_eq(QM-MM) / r_eq(QM-H).", &
997 usage="ALPHA_IMOMM real", n_var=1, type_of_var=real_t, &
998 default_r_val=alpha_imomm_default)
999 CALL section_add_keyword(section, keyword)
1000 CALL keyword_release(keyword)
1001
1002 CALL keyword_create(keyword, __location__, name="QMMM_SCALE_FACTOR", &
1003 variants=["QMMM_CHARGE_SCALE ", &
1004 "QMMM_CHARGE_FACTOR", &
1005 "QMMM_SCALE_CHARGE "], &
1006 description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
1007 " This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in"// &
1008 " the classical part of the code."// &
1009 " Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
1010 usage="QMMM_SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
1011 default_r_val=charge_scale_factor)
1012 CALL section_add_keyword(section, keyword)
1013 CALL keyword_release(keyword)
1014
1015 CALL keyword_create(keyword, __location__, name="FIST_SCALE_FACTOR", &
1016 variants=["FIST_CHARGE_SCALE ", &
1017 "FIST_CHARGE_FACTOR", &
1018 "FIST_SCALE_CHARGE "], &
1019 description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
1020 " This keyword modifies the MM charge in FIST. The modified charge will be used then also"// &
1021 " for the generation of the QM/MM potential. "// &
1022 "Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
1023 usage="FIST_SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
1024 default_r_val=charge_scale_factor)
1025 CALL section_add_keyword(section, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL section_create(subsection, __location__, name="MOVE_MM_CHARGE", &
1029 description="Specify information to move a classical charge before the"// &
1030 " QM/MM energies and forces evaluation", &
1031 n_keywords=4, n_subsections=0, repeats=.true.)
1032
1033 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_1", &
1034 variants=["MM1"], &
1035 description="Specifies the index of the MM atom involved in the QM/MM link to be moved", &
1036 usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1037 CALL section_add_keyword(subsection, keyword)
1038 CALL keyword_release(keyword)
1039
1040 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_2", &
1041 variants=["MM2"], &
1042 description="Specifies the index of the second atom defining the direction along which"// &
1043 " the atom will be moved", &
1044 usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1045 CALL section_add_keyword(subsection, keyword)
1046 CALL keyword_release(keyword)
1047
1048 CALL keyword_create(keyword, __location__, name="ALPHA", &
1049 description="Specifies the scaling factor that defines the movement along the defined direction", &
1050 usage="ALPHA real", n_var=1, type_of_var=real_t)
1051 CALL section_add_keyword(subsection, keyword)
1052 CALL keyword_release(keyword)
1053
1054 CALL keyword_create(keyword, __location__, name="RADIUS", &
1055 description="Specifies the radius used for the QM/MM electrostatic coupling after movement", &
1056 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1057 CALL section_add_keyword(subsection, keyword)
1058 CALL keyword_release(keyword)
1059
1060 CALL keyword_create(keyword, __location__, name="CORR_RADIUS", &
1061 description="Specifies the correction radius used for the QM/MM electrostatic coupling after movement", &
1062 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1063 CALL section_add_keyword(subsection, keyword)
1064 CALL keyword_release(keyword)
1065
1066 CALL section_add_subsection(section, subsection)
1067 CALL section_release(subsection)
1068
1069 CALL section_create(subsection, __location__, name="ADD_MM_CHARGE", &
1070 description="Specify information to add a classical charge before the"// &
1071 " QM/MM energies and forces evaluation", &
1072 n_keywords=5, n_subsections=0, repeats=.true.)
1073
1074 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_1", &
1075 variants=["MM1"], &
1076 description="Specifies the index of the first atom defining the direction along which"// &
1077 " the atom will be added", &
1078 usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1079 CALL section_add_keyword(subsection, keyword)
1080 CALL keyword_release(keyword)
1081
1082 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_2", &
1083 variants=["MM2"], &
1084 description="Specifies the index of the second atom defining the direction along which"// &
1085 " the atom will be added", &
1086 usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1087 CALL section_add_keyword(subsection, keyword)
1088 CALL keyword_release(keyword)
1089
1090 CALL keyword_create(keyword, __location__, name="ALPHA", &
1091 description="Specifies the scaling factor that defines the movement along the defined direction", &
1092 usage="ALPHA real", n_var=1, type_of_var=real_t)
1093 CALL section_add_keyword(subsection, keyword)
1094 CALL keyword_release(keyword)
1095
1096 CALL keyword_create(keyword, __location__, name="RADIUS", &
1097 description="Specifies the radius used for the QM/MM electrostatic coupling for the added source", &
1098 usage="RADIUS real", n_var=1, unit_str="angstrom", &
1099 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
1100 CALL section_add_keyword(subsection, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create( &
1104 keyword, __location__, name="CORR_RADIUS", &
1105 description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", &
1106 usage="CORR_RADIUS real", n_var=1, unit_str="angstrom", &
1107 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
1108 CALL section_add_keyword(subsection, keyword)
1109 CALL keyword_release(keyword)
1110
1111 CALL keyword_create(keyword, __location__, name="CHARGE", &
1112 description="Specifies the charge for the added source of QM/MM potential", &
1113 usage="CHARGE real", default_r_val=0.0_dp, n_var=1, type_of_var=real_t)
1114 CALL section_add_keyword(subsection, keyword)
1115 CALL keyword_release(keyword)
1116
1117 CALL section_add_subsection(section, subsection)
1118 CALL section_release(subsection)
1119 END SUBROUTINE create_qmmm_link_section
1120
1121! **************************************************************************************************
1122!> \brief creates the interpolation section
1123!> \param section ...
1124!> \author tlaino
1125! **************************************************************************************************
1126 SUBROUTINE create_qmmm_interp_section(section)
1127 TYPE(section_type), POINTER :: section
1128
1129 TYPE(keyword_type), POINTER :: keyword
1130 TYPE(section_type), POINTER :: print_key
1131
1132 cpassert(.NOT. ASSOCIATED(section))
1133 CALL section_create(section, __location__, name="interpolator", &
1134 description="kind of interpolation used between the multigrids", &
1135 n_keywords=5, n_subsections=0, repeats=.false.)
1136
1137 NULLIFY (keyword, print_key)
1138
1139 CALL keyword_create(keyword, __location__, name="kind", &
1140 description="the interpolator to use", &
1141 usage="kind spline3", &
1142 default_i_val=spline3_nopbc_interp, &
1143 enum_c_vals=s2a("spline3_nopbc"), &
1144 enum_i_vals=[spline3_nopbc_interp])
1145 CALL section_add_keyword(section, keyword)
1146 CALL keyword_release(keyword)
1147
1148 CALL keyword_create(keyword, __location__, name="safe_computation", &
1149 description="if a non unrolled calculation is to be performed in parallel", &
1150 usage="safe_computation OFF", &
1151 default_l_val=.false., &
1152 lone_keyword_l_val=.true.)
1153 CALL section_add_keyword(section, keyword)
1154 CALL keyword_release(keyword)
1155
1156 CALL keyword_create(keyword, __location__, name="aint_precond", &
1157 description="the approximate inverse to use to get the starting point"// &
1158 " for the linear solver of the spline3 methods", &
1159 usage="aint_precond copy", &
1160 default_i_val=precond_spl3_aint, &
1161 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
1162 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1163 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
1164 precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="precond", &
1169 description="The preconditioner used"// &
1170 " for the linear solver of the spline3 methods", &
1171 usage="precond copy", &
1172 default_i_val=precond_spl3_3, &
1173 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
1174 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1175 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
1176 precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
1177 CALL section_add_keyword(section, keyword)
1178 CALL keyword_release(keyword)
1179
1180 CALL keyword_create(keyword, __location__, name="eps_x", &
1181 description="accuracy on the solution for spline3 the interpolators", &
1182 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1183 CALL section_add_keyword(section, keyword)
1184 CALL keyword_release(keyword)
1185
1186 CALL keyword_create(keyword, __location__, name="eps_r", &
1187 description="accuracy on the residual for spline3 the interpolators", &
1188 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1189 CALL section_add_keyword(section, keyword)
1190 CALL keyword_release(keyword)
1191
1192 CALL keyword_create(keyword, __location__, name="max_iter", &
1193 variants=['maxiter'], &
1194 description="the maximum number of iterations", &
1195 usage="max_iter 200", default_i_val=100)
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 NULLIFY (print_key)
1200 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1201 description="if convergence information about the linear solver"// &
1202 " of the spline methods should be printed", &
1203 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1204 each_iter_values=[10], filename="__STD_OUT__", &
1205 add_last=add_last_numeric)
1206 CALL section_add_subsection(section, print_key)
1207 CALL section_release(print_key)
1208
1209 CALL cp_print_key_section_create(print_key, __location__, "spl_coeffs", &
1210 description="outputs a cube with the coefficients calculated for "// &
1211 "the spline interpolation", &
1212 print_level=debug_print_level)
1213 CALL section_add_subsection(section, print_key)
1214 CALL section_release(print_key)
1215 END SUBROUTINE create_qmmm_interp_section
1216
1217! **************************************************************************************************
1218!> \brief Create the print qmmm section
1219!> \param section the section to create
1220!> \author teo
1221! **************************************************************************************************
1222 SUBROUTINE create_print_qmmm_section(section)
1223 TYPE(section_type), POINTER :: section
1224
1225 TYPE(keyword_type), POINTER :: keyword
1226 TYPE(section_type), POINTER :: print_key
1227
1228 cpassert(.NOT. ASSOCIATED(section))
1229 NULLIFY (keyword, print_key)
1230 CALL section_create(section, __location__, name="print", &
1231 description="Section of possible print options specific of the QMMM code.", &
1232 n_keywords=0, n_subsections=1, repeats=.false.)
1233
1234 NULLIFY (print_key)
1235
1236 CALL cp_print_key_section_create(print_key, __location__, "DIPOLE", &
1237 description="Controls the printing of the DIPOLE in a QM/MM calculations."// &
1238 " It requires that the DIPOLE calculations is"// &
1239 " requested both for the QS and for the MM part.", &
1240 print_level=high_print_level, filename="__STD_OUT__")
1241 CALL section_add_subsection(section, print_key)
1242 CALL section_release(print_key)
1243
1244 CALL cp_print_key_section_create(print_key, __location__, "PGF", &
1245 description="Controls the printing of the gaussian expansion basis set of the"// &
1246 " electrostatic potential", &
1247 print_level=high_print_level, filename="__STD_OUT__")
1248 CALL section_add_subsection(section, print_key)
1249 CALL section_release(print_key)
1250
1251 CALL cp_print_key_section_create(print_key, __location__, "POTENTIAL", &
1252 description="Controls the printing of the QMMM potential", &
1253 print_level=high_print_level, filename="MM_ELPOT_QMMM", &
1254 common_iter_levels=1)
1255
1256 CALL keyword_create(keyword, __location__, name="stride", &
1257 description="The stride (X,Y,Z) used to write the cube file "// &
1258 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1259 " 1 number valid for all components.", &
1260 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1261 CALL section_add_keyword(print_key, keyword)
1262 CALL keyword_release(keyword)
1263
1264 CALL section_add_subsection(section, print_key)
1265 CALL section_release(print_key)
1266
1267 CALL cp_print_key_section_create(print_key, __location__, "MM_POTENTIAL", &
1268 description="Controls the printing of the MM unidimensional potential on file", &
1269 print_level=high_print_level, filename="MM_ELPOT", &
1270 common_iter_levels=1)
1271 CALL section_add_subsection(section, print_key)
1272 CALL section_release(print_key)
1273
1274 CALL cp_print_key_section_create(print_key, __location__, "QMMM_MATRIX", &
1275 description="Controls the printing of the QMMM 1 electron Hamiltonian Matrix"// &
1276 " for methods like semiempirical and DFTB", &
1277 print_level=high_print_level, filename="__STD_OUT__", &
1278 common_iter_levels=1)
1279 CALL section_add_subsection(section, print_key)
1280 CALL section_release(print_key)
1281
1282 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
1283 description="Controls the printing of the banner of the MM program", &
1284 print_level=silent_print_level, filename="__STD_OUT__")
1285 CALL section_add_subsection(section, print_key)
1286 CALL section_release(print_key)
1287
1288 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1289 description="Controls the printing of information regarding the run.", &
1290 print_level=medium_print_level, filename="__STD_OUT__")
1291 CALL section_add_subsection(section, print_key)
1292 CALL section_release(print_key)
1293
1294 CALL cp_print_key_section_create( &
1295 print_key, __location__, "PERIODIC_INFO", &
1296 description="Controls the printing of information regarding the periodic boundary condition.", &
1297 print_level=medium_print_level, filename="__STD_OUT__")
1298 CALL section_add_subsection(section, print_key)
1299 CALL section_release(print_key)
1300
1301 CALL cp_print_key_section_create(print_key, __location__, "GRID_INFORMATION", &
1302 description="Controls the printing of information regarding the PW grid structures"// &
1303 " for PERIODIC QM/MM calculations.", &
1304 print_level=medium_print_level, filename="__STD_OUT__")
1305 CALL section_add_subsection(section, print_key)
1306 CALL section_release(print_key)
1307
1308 CALL cp_print_key_section_create(print_key, __location__, "derivatives", &
1309 description="Print all derivatives after QM/MM calculation", &
1310 print_level=high_print_level, filename="__STD_OUT__")
1311 CALL section_add_subsection(section, print_key)
1312 CALL section_release(print_key)
1313
1314 CALL cp_print_key_section_create(print_key, __location__, "qmmm_charges", &
1315 description="Print all charges generating the QM/MM potential", &
1316 print_level=medium_print_level, filename="__STD_OUT__")
1317 CALL section_add_subsection(section, print_key)
1318 CALL section_release(print_key)
1319
1320 CALL cp_print_key_section_create(print_key, __location__, "qmmm_link_info", &
1321 description="Print all information on QM/MM links", &
1322 print_level=medium_print_level, filename="__STD_OUT__")
1323 CALL section_add_subsection(section, print_key)
1324 CALL section_release(print_key)
1325
1326 CALL cp_print_key_section_create(print_key, __location__, "qs_derivatives", &
1327 description="Print QM derivatives after QS calculation", &
1328 print_level=medium_print_level, filename="__STD_OUT__")
1329 CALL section_add_subsection(section, print_key)
1330 CALL section_release(print_key)
1331
1332 CALL cp_print_key_section_create(print_key, __location__, "image_charge_info", &
1333 description="Prints image charge coefficients and detailed energy info", &
1334 print_level=high_print_level, filename="__STD_OUT__")
1335 CALL section_add_subsection(section, print_key)
1336 CALL section_release(print_key)
1337
1338 CALL cp_print_key_section_create(print_key, __location__, "image_charge_restart", &
1339 description="Controls the printing of the restart file for "// &
1340 "the image matrix when using the iterative scheme", &
1341 print_level=low_print_level, add_last=add_last_numeric, filename="RESTART", &
1342 common_iter_levels=3)
1343 CALL section_add_subsection(section, print_key)
1344 CALL section_release(print_key)
1345
1346 END SUBROUTINE create_print_qmmm_section
1347
1348END MODULE input_cp2k_qmmm
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::bernstein2012
integer, save, public bernstein2012
Definition bibliography.F:36
bibliography::bernstein2009
integer, save, public bernstein2009
Definition bibliography.F:36
bibliography::laino2006
integer, save, public laino2006
Definition bibliography.F:36
bibliography::golze2013
integer, save, public golze2013
Definition bibliography.F:36
bibliography::laino2005
integer, save, public laino2005
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_eri_mme_interface::create_eri_mme_section
subroutine, public create_eri_mme_section(section, default_n_minimax)
Create main input section.
Definition cp_eri_mme_interface.F:101
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
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::high_print_level
integer, parameter, public high_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::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
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
cp_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::spline3_nopbc_interp
integer, parameter, public spline3_nopbc_interp
Definition cp_spline_utils.F:38
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_par_atom
integer, parameter, public do_par_atom
Definition input_constants.F:292
input_constants::do_qmmm_image_calcmatrix
integer, parameter, public do_qmmm_image_calcmatrix
Definition input_constants.F:391
input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition input_constants.F:391
input_constants::do_qmmm_center_every_step
integer, parameter, public do_qmmm_center_every_step
Definition input_constants.F:295
input_constants::do_qmmm_pcharge
integer, parameter, public do_qmmm_pcharge
Definition input_constants.F:391
input_constants::alpha_imomm_default
real(kind=dp), parameter, public alpha_imomm_default
Definition input_constants.F:60
input_constants::do_fm_mom_conserv_none
integer, parameter, public do_fm_mom_conserv_none
Definition input_constants.F:411
input_constants::do_qmmm_image_iter
integer, parameter, public do_qmmm_image_iter
Definition input_constants.F:391
input_constants::do_fm_mom_conserv_buffer
integer, parameter, public do_fm_mom_conserv_buffer
Definition input_constants.F:415
input_constants::do_qmmm_link_pseudo
integer, parameter, public do_qmmm_link_pseudo
Definition input_constants.F:391
input_constants::do_qmmm_center_pbc_aware
integer, parameter, public do_qmmm_center_pbc_aware
Definition input_constants.F:299
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1266
input_constants::do_fm_mom_conserv_equal_f
integer, parameter, public do_fm_mom_conserv_equal_f
Definition input_constants.F:411
input_constants::radius_qmmm_default
real(kind=dp), parameter, public radius_qmmm_default
Definition input_constants.F:60
input_constants::do_qmmm_coulomb
integer, parameter, public do_qmmm_coulomb
Definition input_constants.F:391
input_constants::do_qmmm_center_never
integer, parameter, public do_qmmm_center_never
Definition input_constants.F:295
input_constants::do_multipole_section_off
integer, parameter, public do_multipole_section_off
Definition input_constants.F:277
input_constants::do_qmmm_link_gho
integer, parameter, public do_qmmm_link_gho
Definition input_constants.F:391
input_constants::do_qmmm_wall_quadratic
integer, parameter, public do_qmmm_wall_quadratic
Definition input_constants.F:391
input_constants::do_qmmm_wall_reflective
integer, parameter, public do_qmmm_wall_reflective
Definition input_constants.F:391
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:391
input_constants::charge_scale_factor
real(kind=dp), parameter, public charge_scale_factor
Definition input_constants.F:60
input_constants::do_fm_mom_conserv_qm
integer, parameter, public do_fm_mom_conserv_qm
Definition input_constants.F:415
input_constants::do_qmmm_center_setup_only
integer, parameter, public do_qmmm_center_setup_only
Definition input_constants.F:295
input_constants::do_multipole_section_on
integer, parameter, public do_multipole_section_on
Definition input_constants.F:277
input_constants::do_fm_mom_conserv_equal_a
integer, parameter, public do_fm_mom_conserv_equal_a
Definition input_constants.F:411
input_constants::do_fm_mom_conserv_core
integer, parameter, public do_fm_mom_conserv_core
Definition input_constants.F:415
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:391
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_constants::do_par_grid
integer, parameter, public do_par_grid
Definition input_constants.F:292
input_constants::do_qmmm_wall_none
integer, parameter, public do_qmmm_wall_none
Definition input_constants.F:391
input_constants::do_qmmm_link_imomm
integer, parameter, public do_qmmm_link_imomm
Definition input_constants.F:391
input_constants::do_qmmm_center_max_minus_min
integer, parameter, public do_qmmm_center_max_minus_min
Definition input_constants.F:299
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1266
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition input_cp2k_mm.F:1293
input_cp2k_mm::create_williams_section
subroutine, public create_williams_section(section)
This section specifies the input parameters for Williams potential type.
Definition input_cp2k_mm.F:1636
input_cp2k_mm::create_goodwin_section
subroutine, public create_goodwin_section(section)
This section specifies the input parameters for Goodwin potential type.
Definition input_cp2k_mm.F:1706
input_cp2k_mm::create_nonbonded14_section
subroutine, public create_nonbonded14_section(section)
This section specifies the input parameters for 1-4 NON-BONDED Interactions.
Definition input_cp2k_mm.F:1123
input_cp2k_mm::create_lj_section
subroutine, public create_lj_section(section)
This section specifies the input parameters for Lennard-Jones potential type.
Definition input_cp2k_mm.F:1573
input_cp2k_poisson
function that build the poisson section of the input
Definition input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition input_cp2k_poisson.F:104
input_cp2k_poisson::create_gspace_interp_section
subroutine, public create_gspace_interp_section(section)
creates the interpolation section for the periodic QM/MM
Definition input_cp2k_poisson.F:462
input_cp2k_qmmm
creates the qmmm section of the input
Definition input_cp2k_qmmm.F:16
input_cp2k_qmmm::create_qmmm_section
subroutine, public create_qmmm_section(section)
Creates the QM/MM section.
Definition input_cp2k_qmmm.F:91
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_cell_section
subroutine, public create_cell_section(section, periodic)
creates the cell section
Definition input_cp2k_subsys.F:74
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:440
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:156
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:511
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:567
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:238
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
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::precond_spl3_3
integer, parameter, public precond_spl3_3
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint
integer, parameter, public precond_spl3_aint
Definition pw_spline_utils.F:44
pw_spline_utils::no_precond
integer, parameter, public no_precond
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_2
integer, parameter, public precond_spl3_2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint2
integer, parameter, public precond_spl3_aint2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_1
integer, parameter, public precond_spl3_1
Definition pw_spline_utils.F:44
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102