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input_cp2k_qmmm.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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="Input for QM/MM calculations.", &
99 n_keywords=6, n_subsections=3, repeats=.false., &
100 citations=(/laino2005, laino2006/))
101
102 NULLIFY (keyword, subsection)
103 CALL keyword_create(keyword, __location__, name="E_COUPL", &
104 variants=s2a("QMMM_COUPLING", "ECOUPL"), &
105 description="Specifies the type of the QM - MM electrostatic coupling.", &
106 usage="E_COUPL GAUSS", &
107 enum_c_vals=s2a("NONE", "COULOMB", "GAUSS", "S-WAVE", "POINT_CHARGE"), &
108 enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
109 enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", &
110 "Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW", &
111 "Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r) "// &
112 "- not available for DFTB.", &
113 "Using fast gaussian expansion of the s-wave electrostatic potential", &
114 "Using quantum mechanics derived point charges interacting with MM charges"), &
115 default_i_val=do_qmmm_none)
116 CALL section_add_keyword(section, keyword)
117 CALL keyword_release(keyword)
118
119 CALL keyword_create(keyword, __location__, name="MM_POTENTIAL_FILE_NAME", &
120 description="Name of the file containing the potential expansion in gaussians. See the "// &
121 "USE_GEEP_LIB keyword.", &
122 usage="MM_POTENTIAL_FILE_NAME {filename}", &
123 default_lc_val="MM_POTENTIAL")
124 CALL section_add_keyword(section, keyword)
125 CALL keyword_release(keyword)
126
127 CALL keyword_create(keyword, __location__, name="use_geep_lib", &
128 description=" This keyword enables the use of the internal GEEP library to generate the "// &
129 "gaussian expansion of the MM potential. Using this keyword there's no need to provide "// &
130 "the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian functions"// &
131 " to be used in the expansion.", &
132 usage="use_geep_lib INTEGER", &
133 default_i_val=0)
134 CALL section_add_keyword(section, keyword)
135 CALL keyword_release(keyword)
136
137 CALL keyword_create(keyword, __location__, name="nocompatibility", &
138 description="This keyword disables the compatibility of QM/MM "// &
139 "potential between CPMD and CP2K implementations. The compatibility"// &
140 " is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2]. "// &
141 "This keyword has effect only selecting GAUSS E_COUPLING type.", &
142 usage="nocompatibility LOGICAL", &
143 default_l_val=.false., lone_keyword_l_val=.true.)
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="eps_mm_rspace", &
148 description="Set the threshold for the collocation of the GEEP gaussian functions. "// &
149 "this keyword affects only the GAUSS E_COUPLING.", &
150 usage="eps_mm_rspace real", &
151 default_r_val=1.0e-10_dp)
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 CALL keyword_create(keyword, __location__, name="SPHERICAL_CUTOFF", &
156 description="Set the spherical cutoff for the QMMM electrostatic interaction. "// &
157 "This acts like a charge multiplicative factor dependent on cutoff. For MM atoms "// &
158 "farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed "// &
159 "with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). "// &
160 "Two values are required: the first one is the distance cutoff. The second one controls "// &
161 "the stiffness of the smoothing.", &
162 usage="SPHERICAL_CUTOFF <REAL>", default_r_vals=(/-1.0_dp, 0.0_dp/), n_var=2, &
163 unit_str="angstrom")
164 CALL section_add_keyword(section, keyword)
165 CALL keyword_release(keyword)
166
167 CALL keyword_create(keyword, __location__, name="parallel_scheme", &
168 description="Chooses the parallel_scheme for the long range Potential ", &
169 usage="parallel_scheme (ATOM|GRID)", &
170 enum_c_vals=s2a("ATOM", "GRID"), &
171 enum_desc=s2a("parallelizes on atoms. grids replicated. "// &
172 "Replication of the grids can be quite expensive memory wise if running on a system "// &
173 "with limited memory per core. The grid option may be preferred in this case.", &
174 "parallelizes on grid slices. atoms replicated."), &
175 enum_i_vals=(/do_par_atom, do_par_grid/), &
176 default_i_val=do_par_atom)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 ! Centering keywords
181 CALL keyword_create(keyword, __location__, name="CENTER", &
182 description="This keyword sets when the QM system is automatically "// &
183 "centered. Default is EVERY_STEP.", &
184 usage="center (EVERY_STEP|SETUP_ONLY|NEVER)", &
185 enum_c_vals=s2a("EVERY_STEP", "SETUP_ONLY", "NEVER"), &
186 enum_desc=s2a("Re-center every step", &
187 "Center at first step only", &
188 "Never center"), &
189 enum_i_vals=(/do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never/), &
190 default_i_val=do_qmmm_center_every_step)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, name="CENTER_TYPE", &
195 description="This keyword specifies how to do the QM system centering.", &
196 usage="center_type (MAX_MINUS_MIN|PBC_AWARE_MAX_MINUS_MIN)", &
197 enum_c_vals=s2a("MAX_MINUS_MIN", "PBC_AWARE_MAX_MINUS_MIN"), &
198 enum_desc=s2a("Center of box defined by maximum coordinate minus minimum coordinate", &
199 "PBC-aware centering (useful for &QMMM&FORCE_MIXING)"), &
200 enum_i_vals=(/do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware/), &
201 default_i_val=do_qmmm_center_max_minus_min)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="CENTER_GRID", &
206 description="This keyword specifies whether the QM system is centered in units of the grid spacing.", &
207 usage="CENTER_GRID LOGICAL", &
208 default_l_val=.false.)
209 CALL section_add_keyword(section, keyword)
210 CALL keyword_release(keyword)
211
212 CALL keyword_create(keyword, __location__, name="initial_translation_vector", &
213 description="This keyword specify the initial translation vector to be applied to the system.", &
214 usage="initial_translation_vector <REAL> <REAL> <REAL>", &
215 n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
216 CALL section_add_keyword(section, keyword)
217 CALL keyword_release(keyword)
218
219 CALL keyword_create( &
220 keyword, __location__, name="DELTA_CHARGE", &
221 description="Additional net charge relative to that specified in DFT section. Used automatically by force mixing", &
222 usage="DELTA_CHARGE q", default_i_val=0, &
223 n_var=1, type_of_var=integer_t, repeats=.false.)
224 CALL section_add_keyword(section, keyword)
225 CALL keyword_release(keyword)
226
227 ! NB: remember to create these
228 CALL create_qmmm_force_mixing_section(subsection)
229 CALL section_add_subsection(section, subsection)
230 CALL section_release(subsection)
231
232 CALL create_qmmm_qm_kinds(subsection)
233 CALL section_add_subsection(section, subsection)
234 CALL section_release(subsection)
235
236 CALL create_qmmm_mm_kinds(subsection)
237 CALL section_add_subsection(section, subsection)
238 CALL section_release(subsection)
239
240 CALL create_cell_section(subsection, periodic=use_perd_none)
241 CALL section_add_subsection(section, subsection)
242 CALL section_release(subsection)
243
244 CALL create_qmmm_periodic_section(subsection)
245 CALL section_add_subsection(section, subsection)
246 CALL section_release(subsection)
247
248 CALL create_qmmm_link_section(subsection)
249 CALL section_add_subsection(section, subsection)
250 CALL section_release(subsection)
251
252 CALL create_qmmm_interp_section(subsection)
253 CALL section_add_subsection(section, subsection)
254 CALL section_release(subsection)
255
256 CALL create_qmmm_forcefield_section(subsection)
257 CALL section_add_subsection(section, subsection)
258 CALL section_release(subsection)
259
260 CALL create_qmmm_walls_section(subsection)
261 CALL section_add_subsection(section, subsection)
262 CALL section_release(subsection)
263
264 CALL create_qmmm_image_charge_section(subsection)
265 CALL section_add_subsection(section, subsection)
266 CALL section_release(subsection)
267
268 CALL create_print_qmmm_section(subsection)
269 CALL section_add_subsection(section, subsection)
270 CALL section_release(subsection)
271
272 END SUBROUTINE create_qmmm_section
273
274! **************************************************************************************************
275!> \brief Input section to create MM kinds sections
276!> \param section ...
277!> \author tlaino
278! **************************************************************************************************
279 SUBROUTINE create_qmmm_mm_kinds(section)
280 TYPE(section_type), POINTER :: section
281
282 TYPE(keyword_type), POINTER :: keyword
283
284 NULLIFY (keyword)
285 cpassert(.NOT. ASSOCIATED(section))
286 CALL section_create(section, __location__, name="MM_KIND", &
287 description="Information about the MM kind in the QM/MM scheme", &
288 n_keywords=2, n_subsections=0, repeats=.true.)
289
290 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
291 description="The MM kind", usage="O", n_var=1, type_of_var=char_t)
292 CALL section_add_keyword(section, keyword)
293 CALL keyword_release(keyword)
294
295 CALL keyword_create(keyword, __location__, name="RADIUS", &
296 description="Specifies the radius of the atomic kinds", &
297 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", &
298 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 CALL keyword_create(keyword, __location__, name="CORR_RADIUS", &
303 description="Specifies the correction radius of the atomic kinds"// &
304 " The correction radius is connected to the use of the compatibility keyword.", &
305 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
306 CALL section_add_keyword(section, keyword)
307 CALL keyword_release(keyword)
308
309 END SUBROUTINE create_qmmm_mm_kinds
310
311! **************************************************************************************************
312!> \brief Input section to create FORCE_MIXING sections
313!> \param section ...
314!> \author noam
315! **************************************************************************************************
316 SUBROUTINE create_qmmm_force_mixing_section(section)
317 TYPE(section_type), POINTER :: section
318
319 TYPE(keyword_type), POINTER :: keyword
320 TYPE(section_type), POINTER :: link_subsection, print_key, &
321 qm_kinds_subsection, subsection
322
323 NULLIFY (keyword)
324 cpassert(.NOT. ASSOCIATED(section))
325 CALL section_create(section, __location__, name="FORCE_MIXING", &
326 description="This section enables and defines parameters for force-mixing based QM/MM,"// &
327 " which actually does two conventional QM/MM calculations, on a small"// &
328 " and a large QM region, and combines the MM forces from one and QM"// &
329 " forces from the other to create a complete set of forces. Energy is"// &
330 " not conserved (although the QM/MM energy from the large QM region calculation is reported)"// &
331 " so a proper thermostat (i.e. massive, and able to handle dissipation, such as"// &
332 " Adaptive Langevin (AD_LANGEVIN)) must be used. For some propagation algorithms"// &
333 " (NVT and REFTRAJ MD ensembles) algorithm is adaptive,"// &
334 " including molecules hysteretically based on their instantaneous distance from the core region."// &
335 " Information on core/QM/buffer labels can be written in PDB file using"// &
336 " MOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a"// &
337 " meaningfull stress, or an energy that is consistent with the forces."// &
338 " For GEO_OPT this means"// &
339 " only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and"// &
340 " MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T", &
341 n_keywords=5, n_subsections=3, repeats=.false., &
342 citations=(/bernstein2009, bernstein2012/))
343
344 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
345 description="Enables force-mixing", &
346 default_l_val=.false., lone_keyword_l_val=.true.)
347 CALL section_add_keyword(section, keyword)
348 CALL keyword_release(keyword)
349
350 CALL keyword_create(keyword, __location__, name="MOMENTUM_CONSERVATION_TYPE", &
351 description="How to apply force to get momentum conservation", &
352 usage="MOMENTUM_CONSERVATION_TYPE <type>", &
353 enum_c_vals=s2a("NONE", "EQUAL_F", "EQUAL_A"), &
354 enum_i_vals=(/do_fm_mom_conserv_none, do_fm_mom_conserv_equal_f, do_fm_mom_conserv_equal_a/), &
355 enum_desc=s2a("No momentum conservation", &
356 "Equal force on each atom", &
357 "Equal acceleration on each atom"), &
358 default_i_val=do_fm_mom_conserv_equal_a)
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 CALL keyword_create(keyword, __location__, name="MOMENTUM_CONSERVATION_REGION", &
363 description="Region to apply correction force to for momentum conservation", &
364 usage="MOMENTUM_CONSERVATION_REGION <label>", &
365 enum_c_vals=s2a("CORE", "QM", "BUFFER"), &
366 enum_i_vals=(/do_fm_mom_conserv_core, do_fm_mom_conserv_qm, do_fm_mom_conserv_buffer/), &
367 enum_desc=s2a("Apply to QM core region", &
368 "Apply to full QM (dynamics) region", &
369 "Apply to QM+buffer regions"), &
370 default_i_val=do_fm_mom_conserv_qm)
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 CALL keyword_create(keyword, __location__, name="R_CORE", &
375 description="Specify the inner and outer radii of core QM region."// &
376 " All molecules with any atoms within this distance (hysteretically) of any atoms"// &
377 " specified as QM in enclosing QM/MM section will be core QM atoms in the force-mixing calculation.", &
378 usage="R_CORE <real> <real>", n_var=2, type_of_var=real_t, &
379 default_r_vals=(/cp_unit_to_cp2k(0.0_dp, "angstrom"), &
380 cp_unit_to_cp2k(0.0_dp, "angstrom")/), &
381 unit_str="angstrom")
382 CALL section_add_keyword(section, keyword)
383 CALL keyword_release(keyword)
384
385 CALL keyword_create(keyword, __location__, name="R_QM", &
386 description="Specify the inner and outer radii of QM dynamics region."// &
387 " All molecules with atoms within this distance (hysteretically) of any atoms in"// &
388 " core will follow QM dynamics in the force-mixing calculation.", &
389 usage="R_QM <real> <real>", n_var=2, type_of_var=real_t, &
390 default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
391 cp_unit_to_cp2k(1.0_dp, "angstrom")/), &
392 unit_str="angstrom")
393 CALL section_add_keyword(section, keyword)
394 CALL keyword_release(keyword)
395
396 CALL keyword_create(keyword, __location__, name="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST", &
397 description="Makes the extended QM zone be defined hysterestically"// &
398 " by distance from QM core list (i.e. atoms specified explicitly by"// &
399 " user) instead of from full QM core region (specified by user + hysteretic"// &
400 " selection + unbreakable bonds)", &
401 usage="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST <logical>", n_var=1, type_of_var=logical_t, &
402 default_l_val=.false., repeats=.false.)
403 CALL section_add_keyword(section, keyword)
404 CALL keyword_release(keyword)
405
406 CALL keyword_create(keyword, __location__, name="R_BUF", &
407 description="Specify the inner and outer radii of buffer region."// &
408 " All atoms within this distance (hysteretically) of any QM atoms"// &
409 " will be buffer atoms in the force-mixing calculation.", &
410 usage="R_BUF <real> <real>", n_var=2, type_of_var=real_t, &
411 default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
412 cp_unit_to_cp2k(1.0_dp, "angstrom")/), &
413 unit_str="angstrom")
414 CALL section_add_keyword(section, keyword)
415 CALL keyword_release(keyword)
416
417 CALL keyword_create(keyword, __location__, name="QM_KIND_ELEMENT_MAPPING", &
418 description="Mapping from elements to QM_KINDs for adaptively included atoms.", &
419 usage="QM_KIND_ELEMENT_MAPPING {El} {QM_KIND}", &
420 n_var=2, type_of_var=char_t, repeats=.true.)
421 CALL section_add_keyword(section, keyword)
422 CALL keyword_release(keyword)
423
424 CALL keyword_create(keyword, __location__, name="MAX_N_QM", &
425 description="Maximum number of QM atoms, for detection of runaway adaptive selection.", &
426 usage="MAX_N_QM int", default_i_val=300, &
427 n_var=1, type_of_var=integer_t, repeats=.false.)
428 CALL section_add_keyword(section, keyword)
429 CALL keyword_release(keyword)
430
431 CALL keyword_create(keyword, __location__, name="ADAPTIVE_EXCLUDE_MOLECULES", &
432 description="List of molecule names to exclude from adaptive regions (e.g. big things like proteins)", &
433 usage="ADAPTIVE_EXCLUDE_MOLECULES molec1 molec2 ...", &
434 n_var=-1, type_of_var=char_t, repeats=.false.)
435 CALL section_add_keyword(section, keyword)
436 CALL keyword_release(keyword)
437
438 CALL keyword_create(keyword, __location__, name="EXTENDED_DELTA_CHARGE", &
439 description="Additional net charge in extended region relative to core (core charge is"// &
440 " specified in DFT section, as usual for a convetional QM/MM calculation)", &
441 usage="EXTENDED_DELTA_CHARGE q", default_i_val=0, &
442 n_var=1, type_of_var=integer_t, repeats=.false.)
443 CALL section_add_keyword(section, keyword)
444 CALL keyword_release(keyword)
445
446 ! QM_NON_ADAPTIVE subsection
447 NULLIFY (subsection)
448 CALL section_create(subsection, __location__, name="QM_NON_ADAPTIVE", &
449 description="List of atoms always in QM region, non-adaptively", &
450 n_keywords=0, n_subsections=1, repeats=.true.)
451
452 NULLIFY (qm_kinds_subsection)
453 CALL create_qmmm_qm_kinds(qm_kinds_subsection)
454 CALL section_add_subsection(subsection, qm_kinds_subsection)
455 CALL section_release(qm_kinds_subsection)
456
457 CALL section_add_subsection(section, subsection)
458 CALL section_release(subsection)
459
460 ! BUFFER_NON_ADAPTIVE subsection
461 NULLIFY (subsection)
462 CALL section_create(subsection, __location__, name="BUFFER_NON_ADAPTIVE", &
463 description="List of atoms always in buffer region, non-adaptively, and any needed LINK sections", &
464 n_keywords=0, n_subsections=1, repeats=.true.)
465
466 NULLIFY (qm_kinds_subsection)
467 CALL create_qmmm_qm_kinds(qm_kinds_subsection)
468 CALL section_add_subsection(subsection, qm_kinds_subsection)
469 CALL section_release(qm_kinds_subsection)
470 NULLIFY (link_subsection)
471 CALL create_qmmm_link_section(link_subsection)
472 CALL section_add_subsection(subsection, link_subsection)
473 CALL section_release(link_subsection)
474
475 CALL section_add_subsection(section, subsection)
476 CALL section_release(subsection)
477
478 ![NB] also need a list?
479 ![NB] maybe not list+links , but some sort of link template
480 ![NB] also, breakable bonds?
481 ! BUFFER_LINKS subsection
482 NULLIFY (subsection)
483 CALL section_create( &
484 subsection, __location__, name="BUFFER_LINKS", &
485 description="Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation. "// &
486 "Ignored - need to implement buffer selection by atom and walking of connectivity data.", &
487 n_keywords=0, n_subsections=1, repeats=.true.)
488
489 NULLIFY (link_subsection)
490 CALL create_qmmm_link_section(link_subsection)
491 CALL section_add_subsection(subsection, link_subsection)
492 CALL section_release(link_subsection)
493
494 CALL section_add_subsection(section, subsection)
495 CALL section_release(subsection)
496
497 ! RESTART_INFO subsection
498 NULLIFY (subsection)
499 CALL section_create(subsection, __location__, name="RESTART_INFO", &
500 description="This section provides information about old force-mixing indices and labels, "// &
501 "for restarts.", &
502 n_keywords=2, n_subsections=0, repeats=.false.)
503
504 CALL keyword_create(keyword, __location__, name="INDICES", &
505 description="Indices of atoms in previous step QM regions.", &
506 usage="INDICES 1 2 ...", &
507 n_var=-1, type_of_var=integer_t, repeats=.true.)
508 CALL section_add_keyword(subsection, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="LABELS", &
512 description="Labels of atoms in previous step QM regions.", &
513 usage="LABELS 1 1 ...", &
514 n_var=-1, type_of_var=integer_t, repeats=.true.)
515 CALL section_add_keyword(subsection, keyword)
516 CALL keyword_release(keyword)
517
518 CALL section_add_subsection(section, subsection)
519 CALL section_release(subsection)
520
521 ! PRINT subsection, with keys for neighbor list
522 CALL section_create(subsection, __location__, name="print", &
523 description="Section of possible print options in FORCE_MIXING.", &
524 n_keywords=0, n_subsections=2, repeats=.false.)
525 NULLIFY (print_key)
526 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
527 description="Activates the printing of the subcells used for the "// &
528 "generation of neighbor lists.", unit_str="angstrom", &
529 print_level=high_print_level, filename="__STD_OUT__")
530 CALL section_add_subsection(subsection, print_key)
531 CALL section_release(print_key)
532
533 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
534 description="Activates the printing of the neighbor lists used"// &
535 " for the hysteretic region calculations.", &
536 print_level=high_print_level, filename="", unit_str="angstrom")
537 CALL section_add_subsection(subsection, print_key)
538 CALL section_release(print_key)
539
540 CALL section_add_subsection(section, subsection)
541 CALL section_release(subsection)
542
543 END SUBROUTINE create_qmmm_force_mixing_section
544
545! **************************************************************************************************
546!> \brief Input section to create QM kinds sections
547!> \param section ...
548!> \author tlaino
549! **************************************************************************************************
550 SUBROUTINE create_qmmm_qm_kinds(section)
551 TYPE(section_type), POINTER :: section
552
553 TYPE(keyword_type), POINTER :: keyword
554
555 NULLIFY (keyword)
556 cpassert(.NOT. ASSOCIATED(section))
557 CALL section_create(section, __location__, name="QM_KIND", &
558 description="Information about the QM kind in the QM/MM scheme", &
559 n_keywords=3, n_subsections=0, repeats=.true.)
560
561 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
562 description="The QM kind", usage="O", n_var=1, type_of_var=char_t)
563 CALL section_add_keyword(section, keyword)
564 CALL keyword_release(keyword)
565
566 CALL keyword_create(keyword, __location__, name="MM_INDEX", &
567 description="The indexes of the MM atoms that have this kind. This keyword can be"// &
568 " repeated several times (useful if you have to specify many indexes).", &
569 usage="MM_INDEX 1 2", &
570 n_var=-1, type_of_var=integer_t, repeats=.true.)
571 CALL section_add_keyword(section, keyword)
572 CALL keyword_release(keyword)
573
574 END SUBROUTINE create_qmmm_qm_kinds
575
576! **************************************************************************************************
577!> \brief Input section to set QM/MM periodic boundary conditions
578!> \param section ...
579!> \author tlaino
580! **************************************************************************************************
581 SUBROUTINE create_qmmm_walls_section(section)
582 TYPE(section_type), POINTER :: section
583
584 TYPE(keyword_type), POINTER :: keyword
585
586 NULLIFY (keyword)
587 cpassert(.NOT. ASSOCIATED(section))
588 CALL section_create(section, __location__, name="WALLS", &
589 description="Enables Walls for the QM box. This can be used to avoid that QM"// &
590 " atoms move out of the QM box.", &
591 n_keywords=0, n_subsections=0, repeats=.false.)
592
593 CALL keyword_create(keyword, __location__, name="WALL_SKIN", &
594 description="Specify the value of the skin of the Wall in each dimension. "// &
595 "The wall's effect is felt when atoms fall within the skin of the Wall.", &
596 usage="WALL_SKIN <real> <real> <real>", n_var=3, type_of_var=real_t, &
597 default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
598 cp_unit_to_cp2k(0.5_dp, "angstrom"), &
599 cp_unit_to_cp2k(0.5_dp, "angstrom")/), &
600 unit_str="angstrom")
601 CALL section_add_keyword(section, keyword)
602 CALL keyword_release(keyword)
603
604 CALL keyword_create(keyword, __location__, name="TYPE", &
605 description="Specifies the type of wall", &
606 usage="TYPE REFLECTIVE", &
607 enum_c_vals=s2a("NONE", "REFLECTIVE", "QUADRATIC"), &
608 enum_i_vals=(/do_qmmm_wall_none, do_qmmm_wall_reflective, do_qmmm_wall_quadratic/), &
609 enum_desc=s2a("No Wall around QM box", &
610 "Reflective Wall around QM box", &
611 "Quadratic Wall around QM box"), &
612 default_i_val=do_qmmm_wall_reflective)
613 CALL section_add_keyword(section, keyword)
614 CALL keyword_release(keyword)
615
616 CALL keyword_create(keyword, __location__, name="K", &
617 description="Specify the value of the the force constant for the quadratic wall", &
618 usage="K <real>", unit_str='internal_cp2k', &
619 type_of_var=real_t)
620 CALL section_add_keyword(section, keyword)
621 CALL keyword_release(keyword)
622
623 END SUBROUTINE create_qmmm_walls_section
624
625! ****************************************************************************
626!> \brief Input section for QM/MM image charge calculations
627!> \param section ...
628!> \author Dorothea Golze
629! **************************************************************************************************
630 SUBROUTINE create_qmmm_image_charge_section(section)
631 TYPE(section_type), POINTER :: section
632
633 TYPE(keyword_type), POINTER :: keyword
634 TYPE(section_type), POINTER :: subsection
635
636 NULLIFY (keyword, subsection)
637 cpassert(.NOT. ASSOCIATED(section))
638 CALL section_create(section, __location__, name="IMAGE_CHARGE", &
639 description="Inclusion of polarization effects within the image charge "// &
640 "approach for systems where QM molecules are physisorbed on e.g. metal "// &
641 "surfaces described by MM. This correction introduces only a very small overhead. "// &
642 "QM box size has to be equal to MM box size.", &
643 n_keywords=3, n_subsections=1, repeats=.false., &
644 citations=(/golze2013/))
645
646 CALL keyword_create(keyword, __location__, name="MM_ATOM_LIST", &
647 description="List of MM atoms carrying an induced Gaussian charge. "// &
648 "If this keyword is not given, all MM atoms will carry an image charge.", &
649 usage="MM_ATOM_LIST 1 2 3 or 1..3 ", n_var=-1, type_of_var=integer_t, &
650 repeats=.true.)
651 CALL section_add_keyword(section, keyword)
652 CALL keyword_release(keyword)
653
654 CALL keyword_create(keyword, __location__, name="WIDTH", &
655 description="Specifies the value of the width of the (induced) Gaussian "// &
656 "charge distribution carried by each MM atom.", &
657 usage="WIDTH <real> ", n_var=1, type_of_var=real_t, &
658 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom^-2"), &
659 unit_str="angstrom^-2")
660 CALL section_add_keyword(section, keyword)
661 CALL keyword_release(keyword)
662
663 CALL keyword_create(keyword, __location__, name="EXT_POTENTIAL", &
664 description="External potential applied to the metal electrode ", &
665 usage="EXT_POTENTIAL <real> ", n_var=1, type_of_var=real_t, &
666 default_r_val=0.0_dp, &
667 unit_str="volt")
668 CALL section_add_keyword(section, keyword)
669 CALL keyword_release(keyword)
670
671 CALL keyword_create(keyword, __location__, name="DETERM_COEFF", &
672 description="Specifies how the coefficients are determined.", &
673 usage="DETERM_COEFF ITERATIVE", &
674 enum_c_vals=s2a("CALC_MATRIX", "ITERATIVE"), &
675 enum_i_vals=(/do_qmmm_image_calcmatrix, do_qmmm_image_iter/), &
676 enum_desc=s2a("Calculates image matrix and solves linear set of equations", &
677 "Uses an iterative scheme to calculate the coefficients"), &
678 default_i_val=do_qmmm_image_calcmatrix)
679 CALL section_add_keyword(section, keyword)
680 CALL keyword_release(keyword)
681
682 CALL keyword_create(keyword, __location__, name="RESTART_IMAGE_MATRIX", &
683 description="Restart the image matrix. Useful when "// &
684 "calculating coefficients iteratively (the image matrix "// &
685 "is used as preconditioner in that case)", &
686 usage="RESTART_IMAGE_MATRIX", default_l_val=.false., &
687 lone_keyword_l_val=.true.)
688 CALL section_add_keyword(section, keyword)
689 CALL keyword_release(keyword)
690
691 CALL keyword_create(keyword, __location__, name="IMAGE_RESTART_FILE_NAME", &
692 description="File name where to read the image matrix used "// &
693 "as preconditioner in the iterative scheme", &
694 usage="IMAGE_RESTART_FILE_NAME <FILENAME>", &
695 type_of_var=lchar_t)
696 CALL section_add_keyword(section, keyword)
697 CALL keyword_release(keyword)
698
699 CALL keyword_create(keyword, __location__, name="IMAGE_MATRIX_METHOD", &
700 description="Method for calculating the image matrix.", &
701 usage="IMAGE_MATRIX_METHOD MME", &
702 enum_c_vals=s2a("GPW", "MME"), &
703 enum_i_vals=(/do_eri_gpw, do_eri_mme/), &
704 enum_desc=s2a("Uses Gaussian Plane Wave method [Golze2013]", &
705 "Uses MiniMax-Ewald method (ERI_MME subsection)"), &
706 default_i_val=do_eri_mme)
707 CALL section_add_keyword(section, keyword)
708 CALL keyword_release(keyword)
709
710 ! for qmmm image charges we can afford taking the most accurate minimax approximation
711 CALL create_eri_mme_section(subsection, default_n_minimax=53)
712 CALL section_add_subsection(section, subsection)
713 CALL section_release(subsection)
714
715 END SUBROUTINE create_qmmm_image_charge_section
716
717! **************************************************************************************************
718!> \brief Input section to set QM/MM periodic boundary conditions
719!> \param section ...
720!> \author tlaino
721! **************************************************************************************************
722 SUBROUTINE create_qmmm_periodic_section(section)
723 TYPE(section_type), POINTER :: section
724
725 TYPE(keyword_type), POINTER :: keyword
726 TYPE(section_type), POINTER :: subsection
727
728 NULLIFY (keyword, subsection)
729 cpassert(.NOT. ASSOCIATED(section))
730 CALL section_create(section, __location__, name="PERIODIC", &
731 description="Specify parameters for QM/MM periodic boundary conditions calculations", &
732 n_keywords=0, n_subsections=0, repeats=.false., &
733 citations=(/laino2006/))
734
735 CALL keyword_create( &
736 keyword, __location__, name="GMAX", &
737 description="Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.", &
738 usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
739 CALL section_add_keyword(section, keyword)
740 CALL keyword_release(keyword)
741
742 CALL keyword_create(keyword, __location__, name="REPLICA", &
743 description="Specifies the number of replica to take into consideration for the real part of the "// &
744 "calculation. Default is letting the qmmm module decide how many replica you really need.", &
745 usage="REPLICA <integer>", n_var=1, default_i_val=-1)
746 CALL section_add_keyword(section, keyword)
747 CALL keyword_release(keyword)
748
749 CALL keyword_create(keyword, __location__, name="NGRIDS", &
750 description="Specifies the number of grid points used for the Interpolation of the G-space term", &
751 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
752 CALL section_add_keyword(section, keyword)
753 CALL keyword_release(keyword)
754
755 CALL create_multipole_qmmm_section(subsection)
756 CALL section_add_subsection(section, subsection)
757 CALL section_release(subsection)
758
759 CALL create_gspace_interp_section(subsection)
760 CALL section_add_subsection(section, subsection)
761 CALL section_release(subsection)
762
763 CALL create_poisson_section(subsection)
764 CALL section_add_subsection(section, subsection)
765 CALL section_release(subsection)
766
767 CALL cp_print_key_section_create(subsection, __location__, "check_spline", &
768 description="Controls the checking of the G-space term Spline Interpolation.", &
769 print_level=medium_print_level, filename="GSpace-SplInterp")
770 CALL section_add_subsection(section, subsection)
771 CALL section_release(subsection)
772
773 END SUBROUTINE create_qmmm_periodic_section
774
775! **************************************************************************************************
776!> \brief Section to set-up parameters for decoupling using the Bloechl scheme
777!> \param section the section to create
778!> \par History
779!> Dorothea Golze [04.2014] copied from input_cp2k_poisson.F and
780!> enabled switch-on/off
781!> \author teo
782! **************************************************************************************************
783 SUBROUTINE create_multipole_qmmm_section(section)
784 TYPE(section_type), POINTER :: section
785
786 TYPE(keyword_type), POINTER :: keyword
787 TYPE(section_type), POINTER :: subsection
788
789 cpassert(.NOT. ASSOCIATED(section))
790
791 CALL section_create(section, __location__, name="MULTIPOLE", &
792 description="This section is used to set up the decoupling of QM periodic images with "// &
793 "the use of density derived atomic point charges. Switched on by default even if not "// &
794 "explicitly given. Can be switched off if e.g. QM and MM box are of the same size.", &
795 n_keywords=1, n_subsections=0, repeats=.false.)
796
797 NULLIFY (keyword, subsection)
798 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
799 description="Defines the usage of the multipole section", &
800 usage="ON", &
801 enum_c_vals=s2a("ON", "OFF"), &
802 enum_i_vals=(/do_multipole_section_on, do_multipole_section_off/), &
803 enum_desc=s2a("switch on MULTIPOLE section", &
804 "switch off MULTIPOLE section"), &
805 default_i_val=do_multipole_section_on, lone_keyword_i_val=do_multipole_section_on)
806 CALL section_add_keyword(section, keyword)
807 CALL keyword_release(keyword)
808
809 CALL keyword_create(keyword, __location__, name="RCUT", &
810 description="Real space cutoff for the Ewald sum.", &
811 usage="RCUT {real}", n_var=1, type_of_var=real_t, &
812 unit_str="angstrom")
813 CALL section_add_keyword(section, keyword)
814 CALL keyword_release(keyword)
815
816 CALL keyword_create(keyword, __location__, name="EWALD_PRECISION", &
817 description="Precision achieved in the Ewald sum.", &
818 usage="EWALD_PRECISION {real}", n_var=1, type_of_var=real_t, &
819 unit_str="hartree", default_r_val=1.0e-6_dp)
820 CALL section_add_keyword(section, keyword)
821 CALL keyword_release(keyword)
822
823 CALL keyword_create(keyword, __location__, name="ANALYTICAL_GTERM", &
824 description="Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.", &
825 usage="ANALYTICAL_GTERM <LOGICAL>", &
826 default_l_val=.false., lone_keyword_l_val=.true.)
827 CALL section_add_keyword(section, keyword)
828 CALL keyword_release(keyword)
829
830 CALL keyword_create(keyword, __location__, name="NGRIDS", &
831 description="Specifies the number of grid points used for the Interpolation of the G-space term", &
832 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
833 CALL section_add_keyword(section, keyword)
834 CALL keyword_release(keyword)
835
836 CALL create_gspace_interp_section(subsection)
837 CALL section_add_subsection(section, subsection)
838 CALL section_release(subsection)
839
840 CALL cp_print_key_section_create(subsection, __location__, "check_spline", &
841 description="Controls the checking of the G-space term Spline Interpolation.", &
842 print_level=medium_print_level, filename="GSpace-SplInterp")
843 CALL section_add_subsection(section, subsection)
844 CALL section_release(subsection)
845
846 CALL cp_print_key_section_create(subsection, __location__, "program_run_info", &
847 description="Controls the printing of basic information during the run", &
848 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
849 CALL section_add_subsection(section, subsection)
850 CALL section_release(subsection)
851
852 END SUBROUTINE create_multipole_qmmm_section
853
854! **************************************************************************************************
855!> \brief creates the qm/mm forcefield section to override to the FF specification
856!> given in the FIST input
857!> \param section ...
858!> \author tlaino
859! **************************************************************************************************
860 SUBROUTINE create_qmmm_forcefield_section(section)
861 TYPE(section_type), POINTER :: section
862
863 TYPE(keyword_type), POINTER :: keyword
864 TYPE(section_type), POINTER :: subsection
865
866 NULLIFY (subsection, keyword)
867 cpassert(.NOT. ASSOCIATED(section))
868 CALL section_create(section, __location__, name="FORCEFIELD", &
869 description="Specify information on the QM/MM forcefield", &
870 n_keywords=0, n_subsections=2, repeats=.true.)
871
872 CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
873 description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
874 " sum of different kinds of potential. Useful for piecewise defined potentials.", &
875 usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
876 CALL section_add_keyword(section, keyword)
877 CALL keyword_release(keyword)
878
879 CALL create_qmmm_ff_nb_section(subsection)
880 CALL section_add_subsection(section, subsection)
881 CALL section_release(subsection)
882
883 CALL create_nonbonded14_section(subsection)
884 CALL section_add_subsection(section, subsection)
885 CALL section_release(subsection)
886
887 END SUBROUTINE create_qmmm_forcefield_section
888
889! **************************************************************************************************
890!> \brief creates the qm/mm forcefield section to override to the FF specification
891!> given in the FIST input - NONBONDED PART
892!> \param section ...
893!> \author tlaino
894! **************************************************************************************************
895 SUBROUTINE create_qmmm_ff_nb_section(section)
896 TYPE(section_type), POINTER :: section
897
898 TYPE(section_type), POINTER :: subsection
899
900 NULLIFY (subsection)
901 cpassert(.NOT. ASSOCIATED(section))
902 CALL section_create(section, __location__, name="NONBONDED", &
903 description="Specify information on the QM/MM non-bonded forcefield", &
904 n_keywords=0, n_subsections=2, repeats=.true.)
905
906 CALL create_lj_section(subsection)
907 CALL section_add_subsection(section, subsection)
908 CALL section_release(subsection)
909
910 CALL create_williams_section(subsection)
911 CALL section_add_subsection(section, subsection)
912 CALL section_release(subsection)
913
914 CALL create_goodwin_section(subsection)
915 CALL section_add_subsection(section, subsection)
916 CALL section_release(subsection)
917
918 CALL create_genpot_section(subsection)
919 CALL section_add_subsection(section, subsection)
920 CALL section_release(subsection)
921
922 END SUBROUTINE create_qmmm_ff_nb_section
923
924! **************************************************************************************************
925!> \brief creates the qm/mm link section
926!> \param section ...
927!> \author tlaino
928! **************************************************************************************************
929 SUBROUTINE create_qmmm_link_section(section)
930 TYPE(section_type), POINTER :: section
931
932 TYPE(keyword_type), POINTER :: keyword
933 TYPE(section_type), POINTER :: subsection
934
935 NULLIFY (keyword, subsection)
936 cpassert(.NOT. ASSOCIATED(section))
937 CALL section_create(section, __location__, name="LINK", &
938 description="Specify information on the QM/MM link treatment", &
939 n_keywords=7, n_subsections=2, repeats=.true.)
940
941 CALL keyword_create(keyword, __location__, name="QM_INDEX", &
942 variants=(/"QM"/), &
943 description="Specifies the index of the QM atom involved in the QM/MM link", &
944 usage="QM_INDEX integer", n_var=1, type_of_var=integer_t)
945 CALL section_add_keyword(section, keyword)
946 CALL keyword_release(keyword)
947
948 CALL keyword_create(keyword, __location__, name="QM_KIND", &
949 description="Specifies the element of the QM capping atom involved in the QM/MM link", &
950 usage="QM_KIND char", n_var=1, type_of_var=char_t, &
951 default_c_val="H")
952 CALL section_add_keyword(section, keyword)
953 CALL keyword_release(keyword)
954
955 CALL keyword_create(keyword, __location__, name="MM_INDEX", &
956 variants=(/"MM"/), &
957 description="Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.", &
958 usage="MM_INDEX integer", n_var=1, type_of_var=integer_t)
959 CALL section_add_keyword(section, keyword)
960 CALL keyword_release(keyword)
961
962 CALL keyword_create(keyword, __location__, name="RADIUS", &
963 description="Overwrite the specification of the radius only for the MM atom involved in the link. "// &
964 "Default is to use the same radius as for the specified type.", &
965 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
966 CALL section_add_keyword(section, keyword)
967 CALL keyword_release(keyword)
968
969 CALL keyword_create( &
970 keyword, __location__, name="CORR_RADIUS", &
971 description="Overwrite the specification of the correction radius only for the MM atom involved in the link. "// &
972 "Default is to use the same correction radius as for the specified type.", &
973 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
974 CALL section_add_keyword(section, keyword)
975 CALL keyword_release(keyword)
976
977 CALL keyword_create(keyword, __location__, name="LINK_TYPE", &
978 variants=(/"LINK ", "TYPE ", "LTYPE"/), &
979 description="Specifies the method to use to treat the defined QM/MM link", &
980 usage="LINK_TYPE char", &
981 enum_c_vals=s2a("IMOMM", "GHO", "PSEUDO"), &
982 enum_i_vals=(/do_qmmm_link_imomm, do_qmmm_link_gho, do_qmmm_link_pseudo/), &
983 enum_desc=s2a("Use Integrated Molecular Orbital Molecular Mechanics method", &
984 "Use Generalized Hybrid Orbital method", &
985 "Use a monovalent pseudo-potential"), &
986 default_i_val=do_qmmm_link_imomm)
987 CALL section_add_keyword(section, keyword)
988 CALL keyword_release(keyword)
989
990 CALL keyword_create(keyword, __location__, name="ALPHA_IMOMM", &
991 variants=s2a("ALPHA"), &
992 description="Specifies the scaling factor to be used for projecting the forces "// &
993 "on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. "// &
994 "A good guess can be derived from the bond distances of the forcefield: "// &
995 "alpha = r_eq(QM-MM) / r_eq(QM-H).", &
996 usage="ALPHA_IMOMM real", n_var=1, type_of_var=real_t, &
997 default_r_val=alpha_imomm_default)
998 CALL section_add_keyword(section, keyword)
999 CALL keyword_release(keyword)
1000
1001 CALL keyword_create(keyword, __location__, name="QMMM_SCALE_FACTOR", &
1002 variants=(/"QMMM_CHARGE_SCALE ", &
1003 "QMMM_CHARGE_FACTOR", &
1004 "QMMM_SCALE_CHARGE "/), &
1005 description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
1006 " This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in"// &
1007 " the classical part of the code."// &
1008 " Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
1009 usage="QMMM_SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
1010 default_r_val=charge_scale_factor)
1011 CALL section_add_keyword(section, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="FIST_SCALE_FACTOR", &
1015 variants=(/"FIST_CHARGE_SCALE ", &
1016 "FIST_CHARGE_FACTOR", &
1017 "FIST_SCALE_CHARGE "/), &
1018 description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
1019 " This keyword modifies the MM charge in FIST. The modified charge will be used then also"// &
1020 " for the generation of the QM/MM potential. "// &
1021 "Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
1022 usage="FIST_SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
1023 default_r_val=charge_scale_factor)
1024 CALL section_add_keyword(section, keyword)
1025 CALL keyword_release(keyword)
1026
1027 CALL section_create(subsection, __location__, name="MOVE_MM_CHARGE", &
1028 description="Specify information to move a classical charge before the"// &
1029 " QM/MM energies and forces evaluation", &
1030 n_keywords=4, n_subsections=0, repeats=.true.)
1031
1032 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_1", &
1033 variants=(/"MM1"/), &
1034 description="Specifies the index of the MM atom involved in the QM/MM link to be moved", &
1035 usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1036 CALL section_add_keyword(subsection, keyword)
1037 CALL keyword_release(keyword)
1038
1039 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_2", &
1040 variants=(/"MM2"/), &
1041 description="Specifies the index of the second atom defining the direction along which"// &
1042 " the atom will be moved", &
1043 usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1044 CALL section_add_keyword(subsection, keyword)
1045 CALL keyword_release(keyword)
1046
1047 CALL keyword_create(keyword, __location__, name="ALPHA", &
1048 description="Specifies the scaling factor that defines the movement along the defined direction", &
1049 usage="ALPHA real", n_var=1, type_of_var=real_t)
1050 CALL section_add_keyword(subsection, keyword)
1051 CALL keyword_release(keyword)
1052
1053 CALL keyword_create(keyword, __location__, name="RADIUS", &
1054 description="Specifies the radius used for the QM/MM electrostatic coupling after movement", &
1055 usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1056 CALL section_add_keyword(subsection, keyword)
1057 CALL keyword_release(keyword)
1058
1059 CALL keyword_create(keyword, __location__, name="CORR_RADIUS", &
1060 description="Specifies the correction radius used for the QM/MM electrostatic coupling after movement", &
1061 usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1062 CALL section_add_keyword(subsection, keyword)
1063 CALL keyword_release(keyword)
1064
1065 CALL section_add_subsection(section, subsection)
1066 CALL section_release(subsection)
1067
1068 CALL section_create(subsection, __location__, name="ADD_MM_CHARGE", &
1069 description="Specify information to add a classical charge before the"// &
1070 " QM/MM energies and forces evaluation", &
1071 n_keywords=5, n_subsections=0, repeats=.true.)
1072
1073 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_1", &
1074 variants=(/"MM1"/), &
1075 description="Specifies the index of the first atom defining the direction along which"// &
1076 " the atom will be added", &
1077 usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1078 CALL section_add_keyword(subsection, keyword)
1079 CALL keyword_release(keyword)
1080
1081 CALL keyword_create(keyword, __location__, name="ATOM_INDEX_2", &
1082 variants=(/"MM2"/), &
1083 description="Specifies the index of the second atom defining the direction along which"// &
1084 " the atom will be added", &
1085 usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1086 CALL section_add_keyword(subsection, keyword)
1087 CALL keyword_release(keyword)
1088
1089 CALL keyword_create(keyword, __location__, name="ALPHA", &
1090 description="Specifies the scaling factor that defines the movement along the defined direction", &
1091 usage="ALPHA real", n_var=1, type_of_var=real_t)
1092 CALL section_add_keyword(subsection, keyword)
1093 CALL keyword_release(keyword)
1094
1095 CALL keyword_create(keyword, __location__, name="RADIUS", &
1096 description="Specifies the radius used for the QM/MM electrostatic coupling for the added source", &
1097 usage="RADIUS real", n_var=1, unit_str="angstrom", &
1098 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
1099 CALL section_add_keyword(subsection, keyword)
1100 CALL keyword_release(keyword)
1101
1102 CALL keyword_create( &
1103 keyword, __location__, name="CORR_RADIUS", &
1104 description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", &
1105 usage="CORR_RADIUS real", n_var=1, unit_str="angstrom", &
1106 default_r_val=cp_unit_to_cp2k(radius_qmmm_default, "angstrom"))
1107 CALL section_add_keyword(subsection, keyword)
1108 CALL keyword_release(keyword)
1109
1110 CALL keyword_create(keyword, __location__, name="CHARGE", &
1111 description="Specifies the charge for the added source of QM/MM potential", &
1112 usage="CHARGE real", default_r_val=0.0_dp, n_var=1, type_of_var=real_t)
1113 CALL section_add_keyword(subsection, keyword)
1114 CALL keyword_release(keyword)
1115
1116 CALL section_add_subsection(section, subsection)
1117 CALL section_release(subsection)
1118 END SUBROUTINE create_qmmm_link_section
1119
1120! **************************************************************************************************
1121!> \brief creates the interpolation section
1122!> \param section ...
1123!> \author tlaino
1124! **************************************************************************************************
1125 SUBROUTINE create_qmmm_interp_section(section)
1126 TYPE(section_type), POINTER :: section
1127
1128 TYPE(keyword_type), POINTER :: keyword
1129 TYPE(section_type), POINTER :: print_key
1130
1131 cpassert(.NOT. ASSOCIATED(section))
1132 CALL section_create(section, __location__, name="interpolator", &
1133 description="kind of interpolation used between the multigrids", &
1134 n_keywords=5, n_subsections=0, repeats=.false.)
1135
1136 NULLIFY (keyword, print_key)
1137
1138 CALL keyword_create(keyword, __location__, name="kind", &
1139 description="the interpolator to use", &
1140 usage="kind spline3", &
1141 default_i_val=spline3_nopbc_interp, &
1142 enum_c_vals=s2a("spline3_nopbc"), &
1143 enum_i_vals=(/spline3_nopbc_interp/))
1144 CALL section_add_keyword(section, keyword)
1145 CALL keyword_release(keyword)
1146
1147 CALL keyword_create(keyword, __location__, name="safe_computation", &
1148 description="if a non unrolled calculation is to be performed in parallel", &
1149 usage="safe_computation OFF", &
1150 default_l_val=.false., &
1151 lone_keyword_l_val=.true.)
1152 CALL section_add_keyword(section, keyword)
1153 CALL keyword_release(keyword)
1154
1155 CALL keyword_create(keyword, __location__, name="aint_precond", &
1156 description="the approximate inverse to use to get the starting point"// &
1157 " for the linear solver of the spline3 methods", &
1158 usage="aint_precond copy", &
1159 default_i_val=precond_spl3_aint, &
1160 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
1161 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1162 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
1163 precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
1164 CALL section_add_keyword(section, keyword)
1165 CALL keyword_release(keyword)
1166
1167 CALL keyword_create(keyword, __location__, name="precond", &
1168 description="The preconditioner used"// &
1169 " for the linear solver of the spline3 methods", &
1170 usage="precond copy", &
1171 default_i_val=precond_spl3_3, &
1172 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
1173 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1174 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
1175 precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
1176 CALL section_add_keyword(section, keyword)
1177 CALL keyword_release(keyword)
1178
1179 CALL keyword_create(keyword, __location__, name="eps_x", &
1180 description="accuracy on the solution for spline3 the interpolators", &
1181 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1182 CALL section_add_keyword(section, keyword)
1183 CALL keyword_release(keyword)
1184
1185 CALL keyword_create(keyword, __location__, name="eps_r", &
1186 description="accuracy on the residual for spline3 the interpolators", &
1187 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1188 CALL section_add_keyword(section, keyword)
1189 CALL keyword_release(keyword)
1190
1191 CALL keyword_create(keyword, __location__, name="max_iter", &
1192 variants=(/'maxiter'/), &
1193 description="the maximum number of iterations", &
1194 usage="max_iter 200", default_i_val=100)
1195 CALL section_add_keyword(section, keyword)
1196 CALL keyword_release(keyword)
1197
1198 NULLIFY (print_key)
1199 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1200 description="if convergence information about the linear solver"// &
1201 " of the spline methods should be printed", &
1202 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1203 each_iter_values=(/10/), filename="__STD_OUT__", &
1204 add_last=add_last_numeric)
1205 CALL section_add_subsection(section, print_key)
1206 CALL section_release(print_key)
1207
1208 CALL cp_print_key_section_create(print_key, __location__, "spl_coeffs", &
1209 description="outputs a cube with the coefficients calculated for "// &
1210 "the spline interpolation", &
1211 print_level=debug_print_level)
1212 CALL section_add_subsection(section, print_key)
1213 CALL section_release(print_key)
1214 END SUBROUTINE create_qmmm_interp_section
1215
1216! **************************************************************************************************
1217!> \brief Create the print qmmm section
1218!> \param section the section to create
1219!> \author teo
1220! **************************************************************************************************
1221 SUBROUTINE create_print_qmmm_section(section)
1222 TYPE(section_type), POINTER :: section
1223
1224 TYPE(keyword_type), POINTER :: keyword
1225 TYPE(section_type), POINTER :: print_key
1226
1227 cpassert(.NOT. ASSOCIATED(section))
1228 NULLIFY (keyword, print_key)
1229 CALL section_create(section, __location__, name="print", &
1230 description="Section of possible print options specific of the QMMM code.", &
1231 n_keywords=0, n_subsections=1, repeats=.false.)
1232
1233 NULLIFY (print_key)
1234
1235 CALL cp_print_key_section_create(print_key, __location__, "DIPOLE", &
1236 description="Controls the printing of the DIPOLE in a QM/MM calculations."// &
1237 " It requires that the DIPOLE calculations is"// &
1238 " requested both for the QS and for the MM part.", &
1239 print_level=high_print_level, filename="__STD_OUT__")
1240 CALL section_add_subsection(section, print_key)
1241 CALL section_release(print_key)
1242
1243 CALL cp_print_key_section_create(print_key, __location__, "PGF", &
1244 description="Controls the printing of the gaussian expansion basis set of the"// &
1245 " electrostatic potential", &
1246 print_level=high_print_level, filename="__STD_OUT__")
1247 CALL section_add_subsection(section, print_key)
1248 CALL section_release(print_key)
1249
1250 CALL cp_print_key_section_create(print_key, __location__, "POTENTIAL", &
1251 description="Controls the printing of the QMMM potential", &
1252 print_level=high_print_level, filename="MM_ELPOT_QMMM", &
1253 common_iter_levels=1)
1254
1255 CALL keyword_create(keyword, __location__, name="stride", &
1256 description="The stride (X,Y,Z) used to write the cube file "// &
1257 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1258 " 1 number valid for all components.", &
1259 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1260 CALL section_add_keyword(print_key, keyword)
1261 CALL keyword_release(keyword)
1262
1263 CALL section_add_subsection(section, print_key)
1264 CALL section_release(print_key)
1265
1266 CALL cp_print_key_section_create(print_key, __location__, "MM_POTENTIAL", &
1267 description="Controls the printing of the MM unidimensional potential on file", &
1268 print_level=high_print_level, filename="MM_ELPOT", &
1269 common_iter_levels=1)
1270 CALL section_add_subsection(section, print_key)
1271 CALL section_release(print_key)
1272
1273 CALL cp_print_key_section_create(print_key, __location__, "QMMM_MATRIX", &
1274 description="Controls the printing of the QMMM 1 electron Hamiltonian Matrix"// &
1275 " for methods like semiempirical and DFTB", &
1276 print_level=high_print_level, filename="__STD_OUT__", &
1277 common_iter_levels=1)
1278 CALL section_add_subsection(section, print_key)
1279 CALL section_release(print_key)
1280
1281 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
1282 description="Controls the printing of the banner of the MM program", &
1283 print_level=silent_print_level, filename="__STD_OUT__")
1284 CALL section_add_subsection(section, print_key)
1285 CALL section_release(print_key)
1286
1287 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1288 description="Controls the printing of information regarding the run.", &
1289 print_level=medium_print_level, filename="__STD_OUT__")
1290 CALL section_add_subsection(section, print_key)
1291 CALL section_release(print_key)
1292
1293 CALL cp_print_key_section_create( &
1294 print_key, __location__, "PERIODIC_INFO", &
1295 description="Controls the printing of information regarding the periodic boundary condition.", &
1296 print_level=medium_print_level, filename="__STD_OUT__")
1297 CALL section_add_subsection(section, print_key)
1298 CALL section_release(print_key)
1299
1300 CALL cp_print_key_section_create(print_key, __location__, "GRID_INFORMATION", &
1301 description="Controls the printing of information regarding the PW grid structures"// &
1302 " for PERIODIC QM/MM calculations.", &
1303 print_level=medium_print_level, filename="__STD_OUT__")
1304 CALL section_add_subsection(section, print_key)
1305 CALL section_release(print_key)
1306
1307 CALL cp_print_key_section_create(print_key, __location__, "derivatives", &
1308 description="Print all derivatives after QM/MM calculation", &
1309 print_level=high_print_level, filename="__STD_OUT__")
1310 CALL section_add_subsection(section, print_key)
1311 CALL section_release(print_key)
1312
1313 CALL cp_print_key_section_create(print_key, __location__, "qmmm_charges", &
1314 description="Print all charges generating the QM/MM potential", &
1315 print_level=medium_print_level, filename="__STD_OUT__")
1316 CALL section_add_subsection(section, print_key)
1317 CALL section_release(print_key)
1318
1319 CALL cp_print_key_section_create(print_key, __location__, "qmmm_link_info", &
1320 description="Print all information on QM/MM links", &
1321 print_level=medium_print_level, filename="__STD_OUT__")
1322 CALL section_add_subsection(section, print_key)
1323 CALL section_release(print_key)
1324
1325 CALL cp_print_key_section_create(print_key, __location__, "qs_derivatives", &
1326 description="Print QM derivatives after QS calculation", &
1327 print_level=medium_print_level, filename="__STD_OUT__")
1328 CALL section_add_subsection(section, print_key)
1329 CALL section_release(print_key)
1330
1331 CALL cp_print_key_section_create(print_key, __location__, "image_charge_info", &
1332 description="Prints image charge coefficients and detailed energy info", &
1333 print_level=high_print_level, filename="__STD_OUT__")
1334 CALL section_add_subsection(section, print_key)
1335 CALL section_release(print_key)
1336
1337 CALL cp_print_key_section_create(print_key, __location__, "image_charge_restart", &
1338 description="Controls the printing of the restart file for "// &
1339 "the image matrix when using the iterative scheme", &
1340 print_level=low_print_level, add_last=add_last_numeric, filename="RESTART", &
1341 common_iter_levels=3)
1342 CALL section_add_subsection(section, print_key)
1343 CALL section_release(print_key)
1344
1345 END SUBROUTINE create_print_qmmm_section
1346
1347END 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:1150
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:287
input_constants::do_qmmm_image_calcmatrix
integer, parameter, public do_qmmm_image_calcmatrix
Definition input_constants.F:385
input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition input_constants.F:385
input_constants::do_qmmm_center_every_step
integer, parameter, public do_qmmm_center_every_step
Definition input_constants.F:290
input_constants::do_qmmm_pcharge
integer, parameter, public do_qmmm_pcharge
Definition input_constants.F:385
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:405
input_constants::do_qmmm_image_iter
integer, parameter, public do_qmmm_image_iter
Definition input_constants.F:385
input_constants::do_fm_mom_conserv_buffer
integer, parameter, public do_fm_mom_conserv_buffer
Definition input_constants.F:409
input_constants::do_qmmm_link_pseudo
integer, parameter, public do_qmmm_link_pseudo
Definition input_constants.F:385
input_constants::do_qmmm_center_pbc_aware
integer, parameter, public do_qmmm_center_pbc_aware
Definition input_constants.F:294
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1254
input_constants::do_fm_mom_conserv_equal_f
integer, parameter, public do_fm_mom_conserv_equal_f
Definition input_constants.F:405
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:385
input_constants::do_qmmm_center_never
integer, parameter, public do_qmmm_center_never
Definition input_constants.F:290
input_constants::do_multipole_section_off
integer, parameter, public do_multipole_section_off
Definition input_constants.F:272
input_constants::do_qmmm_link_gho
integer, parameter, public do_qmmm_link_gho
Definition input_constants.F:385
input_constants::do_qmmm_wall_quadratic
integer, parameter, public do_qmmm_wall_quadratic
Definition input_constants.F:385
input_constants::do_qmmm_wall_reflective
integer, parameter, public do_qmmm_wall_reflective
Definition input_constants.F:385
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:385
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:409
input_constants::do_qmmm_center_setup_only
integer, parameter, public do_qmmm_center_setup_only
Definition input_constants.F:290
input_constants::do_multipole_section_on
integer, parameter, public do_multipole_section_on
Definition input_constants.F:272
input_constants::do_fm_mom_conserv_equal_a
integer, parameter, public do_fm_mom_conserv_equal_a
Definition input_constants.F:405
input_constants::do_fm_mom_conserv_core
integer, parameter, public do_fm_mom_conserv_core
Definition input_constants.F:409
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:385
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::do_par_grid
integer, parameter, public do_par_grid
Definition input_constants.F:287
input_constants::do_qmmm_wall_none
integer, parameter, public do_qmmm_wall_none
Definition input_constants.F:385
input_constants::do_qmmm_link_imomm
integer, parameter, public do_qmmm_link_imomm
Definition input_constants.F:385
input_constants::do_qmmm_center_max_minus_min
integer, parameter, public do_qmmm_center_max_minus_min
Definition input_constants.F:294
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1254
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:1296
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:1733
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:1803
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:1122
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:1670
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:463
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:80
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:439
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, 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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102