(git:e7e05ae)
input_cp2k_qmmm.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief 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  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="grid_center 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="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="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="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="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="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="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="kind spline3", &
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="kind spline3", &
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 
1347 END MODULE input_cp2k_qmmm
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::bernstein2012
integer, save, public bernstein2012
Definition: bibliography.F:43
bibliography::bernstein2009
integer, save, public bernstein2009
Definition: bibliography.F:43
bibliography::laino2006
integer, save, public laino2006
Definition: bibliography.F:43
bibliography::golze2013
integer, save, public golze2013
Definition: bibliography.F:43
bibliography::laino2005
integer, save, public laino2005
Definition: bibliography.F:43
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:286
input_constants::do_qmmm_image_calcmatrix
integer, parameter, public do_qmmm_image_calcmatrix
Definition: input_constants.F:384
input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition: input_constants.F:384
input_constants::do_qmmm_center_every_step
integer, parameter, public do_qmmm_center_every_step
Definition: input_constants.F:289
input_constants::do_qmmm_pcharge
integer, parameter, public do_qmmm_pcharge
Definition: input_constants.F:384
input_constants::alpha_imomm_default
real(kind=dp), parameter, public alpha_imomm_default
Definition: input_constants.F:59
input_constants::do_fm_mom_conserv_none
integer, parameter, public do_fm_mom_conserv_none
Definition: input_constants.F:404
input_constants::do_qmmm_image_iter
integer, parameter, public do_qmmm_image_iter
Definition: input_constants.F:384
input_constants::do_fm_mom_conserv_buffer
integer, parameter, public do_fm_mom_conserv_buffer
Definition: input_constants.F:408
input_constants::do_qmmm_link_pseudo
integer, parameter, public do_qmmm_link_pseudo
Definition: input_constants.F:384
input_constants::do_qmmm_center_pbc_aware
integer, parameter, public do_qmmm_center_pbc_aware
Definition: input_constants.F:293
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition: input_constants.F:1226
input_constants::do_fm_mom_conserv_equal_f
integer, parameter, public do_fm_mom_conserv_equal_f
Definition: input_constants.F:404
input_constants::radius_qmmm_default
real(kind=dp), parameter, public radius_qmmm_default
Definition: input_constants.F:59
input_constants::do_qmmm_coulomb
integer, parameter, public do_qmmm_coulomb
Definition: input_constants.F:384
input_constants::do_qmmm_center_never
integer, parameter, public do_qmmm_center_never
Definition: input_constants.F:289
input_constants::do_multipole_section_off
integer, parameter, public do_multipole_section_off
Definition: input_constants.F:271
input_constants::do_qmmm_link_gho
integer, parameter, public do_qmmm_link_gho
Definition: input_constants.F:384
input_constants::do_qmmm_wall_quadratic
integer, parameter, public do_qmmm_wall_quadratic
Definition: input_constants.F:384
input_constants::do_qmmm_wall_reflective
integer, parameter, public do_qmmm_wall_reflective
Definition: input_constants.F:384
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition: input_constants.F:384
input_constants::charge_scale_factor
real(kind=dp), parameter, public charge_scale_factor
Definition: input_constants.F:59
input_constants::do_fm_mom_conserv_qm
integer, parameter, public do_fm_mom_conserv_qm
Definition: input_constants.F:408
input_constants::do_qmmm_center_setup_only
integer, parameter, public do_qmmm_center_setup_only
Definition: input_constants.F:289
input_constants::do_multipole_section_on
integer, parameter, public do_multipole_section_on
Definition: input_constants.F:271
input_constants::do_fm_mom_conserv_equal_a
integer, parameter, public do_fm_mom_conserv_equal_a
Definition: input_constants.F:404
input_constants::do_fm_mom_conserv_core
integer, parameter, public do_fm_mom_conserv_core
Definition: input_constants.F:408
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition: input_constants.F:384
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:286
input_constants::do_qmmm_wall_none
integer, parameter, public do_qmmm_wall_none
Definition: input_constants.F:384
input_constants::do_qmmm_link_imomm
integer, parameter, public do_qmmm_link_imomm
Definition: input_constants.F:384
input_constants::do_qmmm_center_max_minus_min
integer, parameter, public do_qmmm_center_max_minus_min
Definition: input_constants.F:293
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition: input_constants.F:1226
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:1712
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:1782
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:1649
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:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition: input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
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