Line data Source code
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 : ! **************************************************************************************************
16 : MODULE 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 : !***
83 : CONTAINS
84 :
85 : ! **************************************************************************************************
86 : !> \brief Creates the QM/MM section
87 : !> \param section the section to create
88 : !> \author teo
89 : ! **************************************************************************************************
90 9823 : 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 9823 : 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 29469 : citations=[Laino2005, Laino2006])
102 :
103 9823 : 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 9823 : default_i_val=do_qmmm_none)
117 9823 : CALL section_add_keyword(section, keyword)
118 9823 : 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 9823 : default_lc_val="MM_POTENTIAL")
125 9823 : CALL section_add_keyword(section, keyword)
126 9823 : 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 9823 : default_i_val=0)
135 9823 : CALL section_add_keyword(section, keyword)
136 9823 : 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 9823 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
145 9823 : CALL section_add_keyword(section, keyword)
146 9823 : 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 9823 : default_r_val=1.0E-10_dp)
153 9823 : CALL section_add_keyword(section, keyword)
154 9823 : 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 9823 : unit_str="angstrom")
165 9823 : CALL section_add_keyword(section, keyword)
166 9823 : 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 9823 : default_i_val=do_par_atom)
178 9823 : CALL section_add_keyword(section, keyword)
179 9823 : 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 9823 : default_i_val=do_qmmm_center_every_step)
192 9823 : CALL section_add_keyword(section, keyword)
193 9823 : 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 9823 : default_i_val=do_qmmm_center_max_minus_min)
203 9823 : CALL section_add_keyword(section, keyword)
204 9823 : 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 9823 : default_l_val=.FALSE.)
210 9823 : CALL section_add_keyword(section, keyword)
211 9823 : 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 9823 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
217 9823 : CALL section_add_keyword(section, keyword)
218 9823 : 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 9823 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
225 9823 : CALL section_add_keyword(section, keyword)
226 9823 : CALL keyword_release(keyword)
227 :
228 : ! NB: remember to create these
229 9823 : CALL create_qmmm_force_mixing_section(subsection)
230 9823 : CALL section_add_subsection(section, subsection)
231 9823 : CALL section_release(subsection)
232 :
233 9823 : CALL create_qmmm_qm_kinds(subsection)
234 9823 : CALL section_add_subsection(section, subsection)
235 9823 : CALL section_release(subsection)
236 :
237 9823 : CALL create_qmmm_mm_kinds(subsection)
238 9823 : CALL section_add_subsection(section, subsection)
239 9823 : CALL section_release(subsection)
240 :
241 9823 : CALL create_cell_section(subsection, periodic=use_perd_none)
242 9823 : CALL section_add_subsection(section, subsection)
243 9823 : CALL section_release(subsection)
244 :
245 9823 : CALL create_qmmm_periodic_section(subsection)
246 9823 : CALL section_add_subsection(section, subsection)
247 9823 : CALL section_release(subsection)
248 :
249 9823 : CALL create_qmmm_link_section(subsection)
250 9823 : CALL section_add_subsection(section, subsection)
251 9823 : CALL section_release(subsection)
252 :
253 9823 : CALL create_qmmm_interp_section(subsection)
254 9823 : CALL section_add_subsection(section, subsection)
255 9823 : CALL section_release(subsection)
256 :
257 9823 : CALL create_qmmm_forcefield_section(subsection)
258 9823 : CALL section_add_subsection(section, subsection)
259 9823 : CALL section_release(subsection)
260 :
261 9823 : CALL create_qmmm_walls_section(subsection)
262 9823 : CALL section_add_subsection(section, subsection)
263 9823 : CALL section_release(subsection)
264 :
265 9823 : CALL create_qmmm_image_charge_section(subsection)
266 9823 : CALL section_add_subsection(section, subsection)
267 9823 : CALL section_release(subsection)
268 :
269 9823 : CALL create_print_qmmm_section(subsection)
270 9823 : CALL section_add_subsection(section, subsection)
271 9823 : CALL section_release(subsection)
272 :
273 9823 : END SUBROUTINE create_qmmm_section
274 :
275 : ! **************************************************************************************************
276 : !> \brief Input section to create MM kinds sections
277 : !> \param section ...
278 : !> \author tlaino
279 : ! **************************************************************************************************
280 9823 : SUBROUTINE create_qmmm_mm_kinds(section)
281 : TYPE(section_type), POINTER :: section
282 :
283 : TYPE(keyword_type), POINTER :: keyword
284 :
285 9823 : NULLIFY (keyword)
286 9823 : 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 9823 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
292 9823 : description="The MM kind", usage="O", n_var=1, type_of_var=char_t)
293 9823 : CALL section_add_keyword(section, keyword)
294 9823 : 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 9823 : default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
300 9823 : CALL section_add_keyword(section, keyword)
301 9823 : 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 9823 : usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
307 9823 : CALL section_add_keyword(section, keyword)
308 9823 : CALL keyword_release(keyword)
309 :
310 9823 : 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 9823 : 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 9823 : NULLIFY (keyword)
325 9823 : 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 29469 : citations=[Bernstein2009, Bernstein2012])
344 :
345 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
346 : description="Enables force-mixing", &
347 9823 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
348 9823 : CALL section_add_keyword(section, keyword)
349 9823 : 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 9823 : default_i_val=do_fm_mom_conserv_equal_a)
360 9823 : CALL section_add_keyword(section, keyword)
361 9823 : 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 9823 : default_i_val=do_fm_mom_conserv_QM)
372 9823 : CALL section_add_keyword(section, keyword)
373 9823 : 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 29469 : unit_str="angstrom")
383 9823 : CALL section_add_keyword(section, keyword)
384 9823 : 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 29469 : unit_str="angstrom")
394 9823 : CALL section_add_keyword(section, keyword)
395 9823 : 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 9823 : default_l_val=.FALSE., repeats=.FALSE.)
404 9823 : CALL section_add_keyword(section, keyword)
405 9823 : 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 29469 : unit_str="angstrom")
415 9823 : CALL section_add_keyword(section, keyword)
416 9823 : 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 9823 : n_var=2, type_of_var=char_t, repeats=.TRUE.)
422 9823 : CALL section_add_keyword(section, keyword)
423 9823 : 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 9823 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
429 9823 : CALL section_add_keyword(section, keyword)
430 9823 : 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 9823 : n_var=-1, type_of_var=char_t, repeats=.FALSE.)
436 9823 : CALL section_add_keyword(section, keyword)
437 9823 : 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 9823 : n_var=1, type_of_var=integer_t, repeats=.FALSE.)
444 9823 : CALL section_add_keyword(section, keyword)
445 9823 : CALL keyword_release(keyword)
446 :
447 : ! QM_NON_ADAPTIVE subsection
448 9823 : NULLIFY (subsection)
449 : CALL section_create(subsection, __LOCATION__, name="QM_NON_ADAPTIVE", &
450 : description="List of atoms always in QM region, non-adaptively", &
451 9823 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
452 :
453 9823 : NULLIFY (qm_kinds_subsection)
454 9823 : CALL create_qmmm_qm_kinds(qm_kinds_subsection)
455 9823 : CALL section_add_subsection(subsection, qm_kinds_subsection)
456 9823 : CALL section_release(qm_kinds_subsection)
457 :
458 9823 : CALL section_add_subsection(section, subsection)
459 9823 : CALL section_release(subsection)
460 :
461 : ! BUFFER_NON_ADAPTIVE subsection
462 9823 : 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 9823 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
466 :
467 9823 : NULLIFY (qm_kinds_subsection)
468 9823 : CALL create_qmmm_qm_kinds(qm_kinds_subsection)
469 9823 : CALL section_add_subsection(subsection, qm_kinds_subsection)
470 9823 : CALL section_release(qm_kinds_subsection)
471 9823 : NULLIFY (link_subsection)
472 9823 : CALL create_qmmm_link_section(link_subsection)
473 9823 : CALL section_add_subsection(subsection, link_subsection)
474 9823 : CALL section_release(link_subsection)
475 :
476 9823 : CALL section_add_subsection(section, subsection)
477 9823 : 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 9823 : 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 9823 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
489 :
490 9823 : NULLIFY (link_subsection)
491 9823 : CALL create_qmmm_link_section(link_subsection)
492 9823 : CALL section_add_subsection(subsection, link_subsection)
493 9823 : CALL section_release(link_subsection)
494 :
495 9823 : CALL section_add_subsection(section, subsection)
496 9823 : CALL section_release(subsection)
497 :
498 : ! RESTART_INFO subsection
499 9823 : 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 9823 : 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 9823 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
509 9823 : CALL section_add_keyword(subsection, keyword)
510 9823 : 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 9823 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
516 9823 : CALL section_add_keyword(subsection, keyword)
517 9823 : CALL keyword_release(keyword)
518 :
519 9823 : CALL section_add_subsection(section, subsection)
520 9823 : 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 9823 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
526 9823 : 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 9823 : print_level=high_print_level, filename="__STD_OUT__")
531 9823 : CALL section_add_subsection(subsection, print_key)
532 9823 : 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 9823 : print_level=high_print_level, filename="", unit_str="angstrom")
538 9823 : CALL section_add_subsection(subsection, print_key)
539 9823 : CALL section_release(print_key)
540 :
541 9823 : CALL section_add_subsection(section, subsection)
542 9823 : CALL section_release(subsection)
543 :
544 9823 : 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 29469 : SUBROUTINE create_qmmm_qm_kinds(section)
552 : TYPE(section_type), POINTER :: section
553 :
554 : TYPE(keyword_type), POINTER :: keyword
555 :
556 29469 : NULLIFY (keyword)
557 29469 : 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 29469 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
561 :
562 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
563 29469 : description="The QM kind", usage="O", n_var=1, type_of_var=char_t)
564 29469 : CALL section_add_keyword(section, keyword)
565 29469 : 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 29469 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
572 29469 : CALL section_add_keyword(section, keyword)
573 29469 : CALL keyword_release(keyword)
574 :
575 29469 : 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 9823 : SUBROUTINE create_qmmm_walls_section(section)
583 : TYPE(section_type), POINTER :: section
584 :
585 : TYPE(keyword_type), POINTER :: keyword
586 :
587 9823 : NULLIFY (keyword)
588 9823 : 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 9823 : 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 39292 : unit_str="angstrom")
602 9823 : CALL section_add_keyword(section, keyword)
603 9823 : 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 9823 : default_i_val=do_qmmm_wall_reflective)
614 9823 : CALL section_add_keyword(section, keyword)
615 9823 : 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 9823 : type_of_var=real_t)
621 9823 : CALL section_add_keyword(section, keyword)
622 9823 : CALL keyword_release(keyword)
623 :
624 9823 : 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 9823 : 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 9823 : NULLIFY (keyword, subsection)
638 9823 : 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 19646 : 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 9823 : repeats=.TRUE.)
652 9823 : CALL section_add_keyword(section, keyword)
653 9823 : 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 9823 : unit_str="angstrom^-2")
661 9823 : CALL section_add_keyword(section, keyword)
662 9823 : 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 9823 : unit_str="volt")
669 9823 : CALL section_add_keyword(section, keyword)
670 9823 : 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 9823 : default_i_val=do_qmmm_image_calcmatrix)
680 9823 : CALL section_add_keyword(section, keyword)
681 9823 : 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 9823 : lone_keyword_l_val=.TRUE.)
689 9823 : CALL section_add_keyword(section, keyword)
690 9823 : 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 9823 : type_of_var=lchar_t)
697 9823 : CALL section_add_keyword(section, keyword)
698 9823 : 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 9823 : default_i_val=do_eri_mme)
708 9823 : CALL section_add_keyword(section, keyword)
709 9823 : CALL keyword_release(keyword)
710 :
711 : ! for qmmm image charges we can afford taking the most accurate minimax approximation
712 9823 : CALL create_eri_mme_section(subsection, default_n_minimax=53)
713 9823 : CALL section_add_subsection(section, subsection)
714 9823 : CALL section_release(subsection)
715 :
716 9823 : 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 9823 : 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 9823 : NULLIFY (keyword, subsection)
730 9823 : 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 19646 : 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 9823 : usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
740 9823 : CALL section_add_keyword(section, keyword)
741 9823 : 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 9823 : usage="REPLICA <integer>", n_var=1, default_i_val=-1)
747 9823 : CALL section_add_keyword(section, keyword)
748 9823 : 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 9823 : usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
753 9823 : CALL section_add_keyword(section, keyword)
754 9823 : CALL keyword_release(keyword)
755 :
756 9823 : CALL create_multipole_qmmm_section(subsection)
757 9823 : CALL section_add_subsection(section, subsection)
758 9823 : CALL section_release(subsection)
759 :
760 9823 : CALL create_gspace_interp_section(subsection)
761 9823 : CALL section_add_subsection(section, subsection)
762 9823 : CALL section_release(subsection)
763 :
764 9823 : CALL create_poisson_section(subsection)
765 9823 : CALL section_add_subsection(section, subsection)
766 9823 : 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 9823 : print_level=medium_print_level, filename="GSpace-SplInterp")
771 9823 : CALL section_add_subsection(section, subsection)
772 9823 : CALL section_release(subsection)
773 :
774 9823 : 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 9823 : 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 9823 : 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 9823 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
797 :
798 9823 : 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 9823 : default_i_val=do_multipole_section_on, lone_keyword_i_val=do_multipole_section_on)
807 9823 : CALL section_add_keyword(section, keyword)
808 9823 : 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 9823 : unit_str="angstrom")
814 9823 : CALL section_add_keyword(section, keyword)
815 9823 : 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 9823 : unit_str="hartree", default_r_val=1.0E-6_dp)
821 9823 : CALL section_add_keyword(section, keyword)
822 9823 : 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 9823 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
828 9823 : CALL section_add_keyword(section, keyword)
829 9823 : 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 9823 : usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
834 9823 : CALL section_add_keyword(section, keyword)
835 9823 : CALL keyword_release(keyword)
836 :
837 9823 : CALL create_gspace_interp_section(subsection)
838 9823 : CALL section_add_subsection(section, subsection)
839 9823 : 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 9823 : print_level=medium_print_level, filename="GSpace-SplInterp")
844 9823 : CALL section_add_subsection(section, subsection)
845 9823 : 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 9823 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
850 9823 : CALL section_add_subsection(section, subsection)
851 9823 : CALL section_release(subsection)
852 :
853 9823 : 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 9823 : 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 9823 : NULLIFY (subsection, keyword)
868 9823 : CPASSERT(.NOT. ASSOCIATED(section))
869 : CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
870 : description="Specify information on the QM/MM forcefield", &
871 9823 : 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 9823 : usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
877 9823 : CALL section_add_keyword(section, keyword)
878 9823 : CALL keyword_release(keyword)
879 :
880 9823 : CALL create_qmmm_ff_nb_section(subsection)
881 9823 : CALL section_add_subsection(section, subsection)
882 9823 : CALL section_release(subsection)
883 :
884 9823 : CALL create_NONBONDED14_section(subsection)
885 9823 : CALL section_add_subsection(section, subsection)
886 9823 : CALL section_release(subsection)
887 :
888 9823 : 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 9823 : SUBROUTINE create_qmmm_ff_nb_section(section)
897 : TYPE(section_type), POINTER :: section
898 :
899 : TYPE(section_type), POINTER :: subsection
900 :
901 9823 : NULLIFY (subsection)
902 9823 : CPASSERT(.NOT. ASSOCIATED(section))
903 : CALL section_create(section, __LOCATION__, name="NONBONDED", &
904 : description="Specify information on the QM/MM non-bonded forcefield", &
905 9823 : n_keywords=0, n_subsections=2, repeats=.TRUE.)
906 :
907 9823 : CALL create_LJ_section(subsection)
908 9823 : CALL section_add_subsection(section, subsection)
909 9823 : CALL section_release(subsection)
910 :
911 9823 : CALL create_Williams_section(subsection)
912 9823 : CALL section_add_subsection(section, subsection)
913 9823 : CALL section_release(subsection)
914 :
915 9823 : CALL create_Goodwin_section(subsection)
916 9823 : CALL section_add_subsection(section, subsection)
917 9823 : CALL section_release(subsection)
918 :
919 9823 : CALL create_GENPOT_section(subsection)
920 9823 : CALL section_add_subsection(section, subsection)
921 9823 : CALL section_release(subsection)
922 :
923 9823 : 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 29469 : 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 29469 : NULLIFY (keyword, subsection)
937 29469 : CPASSERT(.NOT. ASSOCIATED(section))
938 : CALL section_create(section, __LOCATION__, name="LINK", &
939 : description="Specify information on the QM/MM link treatment", &
940 29469 : 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 58938 : usage="QM_INDEX integer", n_var=1, type_of_var=integer_t)
946 29469 : CALL section_add_keyword(section, keyword)
947 29469 : 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 29469 : default_c_val="H")
953 29469 : CALL section_add_keyword(section, keyword)
954 29469 : 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 58938 : usage="MM_INDEX integer", n_var=1, type_of_var=integer_t)
960 29469 : CALL section_add_keyword(section, keyword)
961 29469 : 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 29469 : usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
967 29469 : CALL section_add_keyword(section, keyword)
968 29469 : 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 29469 : usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
975 29469 : CALL section_add_keyword(section, keyword)
976 29469 : 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 117876 : default_i_val=do_qmmm_link_imomm)
988 29469 : CALL section_add_keyword(section, keyword)
989 29469 : 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 29469 : default_r_val=ALPHA_IMOMM_DEFAULT)
999 29469 : CALL section_add_keyword(section, keyword)
1000 29469 : 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 117876 : default_r_val=CHARGE_SCALE_FACTOR)
1012 29469 : CALL section_add_keyword(section, keyword)
1013 29469 : 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 117876 : default_r_val=CHARGE_SCALE_FACTOR)
1025 29469 : CALL section_add_keyword(section, keyword)
1026 29469 : 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 29469 : 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 58938 : usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1037 29469 : CALL section_add_keyword(subsection, keyword)
1038 29469 : 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 58938 : usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1045 29469 : CALL section_add_keyword(subsection, keyword)
1046 29469 : 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 29469 : usage="ALPHA real", n_var=1, type_of_var=real_t)
1051 29469 : CALL section_add_keyword(subsection, keyword)
1052 29469 : 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 29469 : usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1057 29469 : CALL section_add_keyword(subsection, keyword)
1058 29469 : 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 29469 : usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
1063 29469 : CALL section_add_keyword(subsection, keyword)
1064 29469 : CALL keyword_release(keyword)
1065 :
1066 29469 : CALL section_add_subsection(section, subsection)
1067 29469 : 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 29469 : 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 58938 : usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
1079 29469 : CALL section_add_keyword(subsection, keyword)
1080 29469 : 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 58938 : usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
1087 29469 : CALL section_add_keyword(subsection, keyword)
1088 29469 : 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 29469 : usage="ALPHA real", n_var=1, type_of_var=real_t)
1093 29469 : CALL section_add_keyword(subsection, keyword)
1094 29469 : 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 29469 : default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
1100 29469 : CALL section_add_keyword(subsection, keyword)
1101 29469 : 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 29469 : default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
1108 29469 : CALL section_add_keyword(subsection, keyword)
1109 29469 : 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 29469 : usage="CHARGE real", default_r_val=0.0_dp, n_var=1, type_of_var=real_t)
1114 29469 : CALL section_add_keyword(subsection, keyword)
1115 29469 : CALL keyword_release(keyword)
1116 :
1117 29469 : CALL section_add_subsection(section, subsection)
1118 29469 : CALL section_release(subsection)
1119 29469 : END SUBROUTINE create_qmmm_link_section
1120 :
1121 : ! **************************************************************************************************
1122 : !> \brief creates the interpolation section
1123 : !> \param section ...
1124 : !> \author tlaino
1125 : ! **************************************************************************************************
1126 9823 : 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 9823 : CPASSERT(.NOT. ASSOCIATED(section))
1133 : CALL section_create(section, __LOCATION__, name="interpolator", &
1134 : description="kind of interpolation used between the multigrids", &
1135 9823 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1136 :
1137 9823 : 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 9823 : enum_i_vals=[spline3_nopbc_interp])
1145 9823 : CALL section_add_keyword(section, keyword)
1146 9823 : 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 9823 : lone_keyword_l_val=.TRUE.)
1153 9823 : CALL section_add_keyword(section, keyword)
1154 9823 : 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 9823 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
1165 9823 : CALL section_add_keyword(section, keyword)
1166 9823 : 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 9823 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
1177 9823 : CALL section_add_keyword(section, keyword)
1178 9823 : 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 9823 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1183 9823 : CALL section_add_keyword(section, keyword)
1184 9823 : 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 9823 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1189 9823 : CALL section_add_keyword(section, keyword)
1190 9823 : 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 19646 : usage="max_iter 200", default_i_val=100)
1196 9823 : CALL section_add_keyword(section, keyword)
1197 9823 : CALL keyword_release(keyword)
1198 :
1199 9823 : 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 9823 : add_last=add_last_numeric)
1206 9823 : CALL section_add_subsection(section, print_key)
1207 9823 : 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 9823 : print_level=debug_print_level)
1213 9823 : CALL section_add_subsection(section, print_key)
1214 9823 : CALL section_release(print_key)
1215 9823 : 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 9823 : 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 9823 : CPASSERT(.NOT. ASSOCIATED(section))
1229 9823 : 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 9823 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1233 :
1234 9823 : 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 9823 : print_level=high_print_level, filename="__STD_OUT__")
1241 9823 : CALL section_add_subsection(section, print_key)
1242 9823 : 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 9823 : print_level=high_print_level, filename="__STD_OUT__")
1248 9823 : CALL section_add_subsection(section, print_key)
1249 9823 : 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 9823 : 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 9823 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1261 9823 : CALL section_add_keyword(print_key, keyword)
1262 9823 : CALL keyword_release(keyword)
1263 :
1264 9823 : CALL section_add_subsection(section, print_key)
1265 9823 : 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 9823 : common_iter_levels=1)
1271 9823 : CALL section_add_subsection(section, print_key)
1272 9823 : 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 9823 : common_iter_levels=1)
1279 9823 : CALL section_add_subsection(section, print_key)
1280 9823 : 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 9823 : print_level=silent_print_level, filename="__STD_OUT__")
1285 9823 : CALL section_add_subsection(section, print_key)
1286 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1291 9823 : CALL section_add_subsection(section, print_key)
1292 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1298 9823 : CALL section_add_subsection(section, print_key)
1299 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1305 9823 : CALL section_add_subsection(section, print_key)
1306 9823 : 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 9823 : print_level=high_print_level, filename="__STD_OUT__")
1311 9823 : CALL section_add_subsection(section, print_key)
1312 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1317 9823 : CALL section_add_subsection(section, print_key)
1318 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1323 9823 : CALL section_add_subsection(section, print_key)
1324 9823 : 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 9823 : print_level=medium_print_level, filename="__STD_OUT__")
1329 9823 : CALL section_add_subsection(section, print_key)
1330 9823 : 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 9823 : print_level=high_print_level, filename="__STD_OUT__")
1335 9823 : CALL section_add_subsection(section, print_key)
1336 9823 : 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 9823 : common_iter_levels=3)
1343 9823 : CALL section_add_subsection(section, print_key)
1344 9823 : CALL section_release(print_key)
1345 :
1346 9823 : END SUBROUTINE create_print_qmmm_section
1347 :
1348 : END MODULE input_cp2k_qmmm
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