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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief creates the qmmm section of the input
!> \note
!> moved out of input_cp2k
!> \par History
!> 10.2005 split out of input_cp2k
!> \author teo & fawzi
! **************************************************************************************************
MODULE input_cp2k_qmmm
USE bibliography, ONLY: Bernstein2009,&
Bernstein2012,&
Golze2013,&
Laino2005,&
Laino2006
USE cell_types, ONLY: use_perd_none
USE cp_eri_mme_interface, ONLY: create_eri_mme_section
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
debug_print_level,&
high_print_level,&
low_print_level,&
medium_print_level,&
silent_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
alpha_imomm_default, charge_scale_factor, do_eri_gpw, do_eri_mme, &
do_fm_mom_conserv_buffer, do_fm_mom_conserv_core, do_fm_mom_conserv_equal_a, &
do_fm_mom_conserv_equal_f, do_fm_mom_conserv_none, do_fm_mom_conserv_qm, &
do_multipole_section_off, do_multipole_section_on, do_par_atom, do_par_grid, &
do_qmmm_center_every_step, do_qmmm_center_max_minus_min, do_qmmm_center_never, &
do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, &
do_qmmm_image_calcmatrix, do_qmmm_image_iter, do_qmmm_link_gho, do_qmmm_link_imomm, &
do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, &
do_qmmm_wall_quadratic, do_qmmm_wall_reflective, gaussian, radius_qmmm_default, &
spline3_nopbc_interp
USE input_cp2k_mm, ONLY: create_GENPOT_section,&
create_Goodwin_section,&
create_LJ_section,&
create_NONBONDED14_section,&
create_Williams_section
USE input_cp2k_poisson, ONLY: create_gspace_interp_section,&
create_poisson_section
USE input_cp2k_subsys, ONLY: create_cell_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type
USE input_val_types, ONLY: char_t,&
integer_t,&
lchar_t,&
logical_t,&
real_t
USE kinds, ONLY: dp
USE pw_spline_utils, ONLY: no_precond,&
precond_spl3_1,&
precond_spl3_2,&
precond_spl3_3,&
precond_spl3_aint,&
precond_spl3_aint2
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_qmmm'
PUBLIC :: create_qmmm_section
!***
CONTAINS
! **************************************************************************************************
!> \brief Creates the QM/MM section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_qmmm_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="qmmm", &
description="Input for QM/MM calculations.", &
n_keywords=6, n_subsections=3, repeats=.FALSE., &
citations=(/Laino2005, Laino2006/))
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="E_COUPL", &
variants=s2a("QMMM_COUPLING", "ECOUPL"), &
description="Specifies the type of the QM - MM electrostatic coupling.", &
usage="E_COUPL GAUSS", &
enum_c_vals=s2a("NONE", "COULOMB", "GAUSS", "S-WAVE", "POINT_CHARGE"), &
enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", &
"Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW", &
"Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r) "// &
"- not available for DFTB.", &
"Using fast gaussian expansion of the s-wave electrostatic potential", &
"Using quantum mechanics derived point charges interacting with MM charges"), &
default_i_val=do_qmmm_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MM_POTENTIAL_FILE_NAME", &
description="Name of the file containing the potential expansion in gaussians. See the "// &
"USE_GEEP_LIB keyword.", &
usage="MM_POTENTIAL_FILE_NAME {filename}", &
default_lc_val="MM_POTENTIAL")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="use_geep_lib", &
description=" This keyword enables the use of the internal GEEP library to generate the "// &
"gaussian expansion of the MM potential. Using this keyword there's no need to provide "// &
"the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions"// &
" to be used in the expansion.", &
usage="use_geep_lib INTEGER", &
default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="nocompatibility", &
description="This keyword disables the compatibility of QM/MM "// &
"potential between CPMD and CP2K implementations. The compatibility"// &
" is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] ."// &
"This keyword has effect only selecting GAUSS E_COUPLING type.", &
usage="nocompatibility LOGICAL", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="eps_mm_rspace", &
description="Set the threshold for the collocation of the GEEP gaussian functions."// &
"this keyword affects only the GAUSS E_COUPLING.", &
usage="eps_mm_rspace real", &
default_r_val=1.0E-10_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_CUTOFF", &
description="Set the spherical cutoff for the QMMM electrostatic interaction. "// &
"This acts like a charge multiplicative factor dependent on cutoff. For MM atoms "// &
"farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed "// &
"with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). "// &
"Two values are required: the first one is the distance cutoff. The second one controls "// &
"the stiffness of the smoothing.", &
usage="SPHERICAL_CUTOFF <REAL>", default_r_vals=(/-1.0_dp, 0.0_dp/), n_var=2, &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="parallel_scheme", &
description="Chooses the parallel_scheme for the long range Potential ", &
usage="parallel_scheme (ATOM|GRID)", &
enum_c_vals=s2a("ATOM", "GRID"), &
enum_desc=s2a("parallelizes on atoms. grids replicated. "// &
"Replication of the grids can be quite expensive memory wise if running on a system "// &
"with limited memory per core. The grid option may be preferred in this case.", &
"parallelizes on grid slices. atoms replicated."), &
enum_i_vals=(/do_par_atom, do_par_grid/), &
default_i_val=do_par_atom)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Centering keywords
CALL keyword_create(keyword, __LOCATION__, name="CENTER", &
description="This keyword sets when the QM system is automatically "// &
"centered. Default is EVERY_STEP.", &
usage="center (EVERY_STEP|SETUP_ONLY|NEVER)", &
enum_c_vals=s2a("EVERY_STEP", "SETUP_ONLY", "NEVER"), &
enum_desc=s2a("Re-center every step", &
"Center at first step only", &
"Never center"), &
enum_i_vals=(/do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never/), &
default_i_val=do_qmmm_center_every_step)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CENTER_TYPE", &
description="This keyword specifies how to do the QM system centering.", &
usage="center_type (MAX_MINUS_MIN|PBC_AWARE_MAX_MINUS_MIN)", &
enum_c_vals=s2a("MAX_MINUS_MIN", "PBC_AWARE_MAX_MINUS_MIN"), &
enum_desc=s2a("Center of box defined by maximum coordinate minus minimum coordinate", &
"PBC-aware centering (useful for &QMMM&FORCE_MIXING)"), &
enum_i_vals=(/do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware/), &
default_i_val=do_qmmm_center_max_minus_min)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CENTER_GRID", &
description="This keyword specifies whether the QM system is centered in units of the grid spacing.", &
usage="grid_center LOGICAL", &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="initial_translation_vector", &
description="This keyword specify the initial translation vector to be applied to the system.", &
usage="initial_translation_vector <REAL> <REAL> <REAL>", &
n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="DELTA_CHARGE", &
description="Additional net charge relative to that specified in DFT section. Used automatically by force mixing", &
usage="DELTA_CHARGE q", default_i_val=0, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! NB: remember to create these
CALL create_qmmm_force_mixing_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_qm_kinds(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_mm_kinds(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_cell_section(subsection, periodic=use_perd_none)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_periodic_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_link_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_interp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_forcefield_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_walls_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qmmm_image_charge_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_print_qmmm_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_section
! **************************************************************************************************
!> \brief Input section to create MM kinds sections
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_mm_kinds(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_mm_kinds', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="MM_KIND", &
description="Information about the MM kind in the QM/MM scheme", &
n_keywords=2, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="The MM kind", usage="O", n_var=1, type_of_var=char_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
description="Specifies the radius of the atomic kinds", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CORR_RADIUS", &
description="Specifies the correction radius of the atomic kinds"// &
" The correction radius is connected to the use of the compatibility keyword.", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_qmmm_mm_kinds
! **************************************************************************************************
!> \brief Input section to create FORCE_MIXING sections
!> \param section ...
!> \author noam
! **************************************************************************************************
SUBROUTINE create_qmmm_force_mixing_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_force_mixing_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: link_subsection, print_key, &
qm_kinds_subsection, subsection
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="FORCE_MIXING", &
description="This section enables and defines parameters for force-mixing based QM/MM,"// &
" which actually does two conventional QM/MM calculations, on a small "// &
" and a large QM region, and combines the MM forces from one and QM "// &
" forces from the other to create a complete set of forces. Energy is "// &
" not conserved (although the QM/MM energy from the large QM region calculation is reported) "// &
" so a proper thermostat (i.e. massive, and able to handle dissipation, such as "// &
" Adaptive Langevin (AD_LANGEVIN)) must be used. For some propagation algorithms "// &
" (NVT and REFTRAJ MD ensembles) algorithm is adaptive, "// &
" including molecules hysteretically based on their instantaneous distance from the core region. "// &
" Information on core/QM/buffer labels can be written in PDB file using "// &
" MOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a "// &
" meaningfull stress, or an energy that is consistent with the forces. "// &
" For GEO_OPT this means "// &
" only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and "// &
" MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T", &
n_keywords=5, n_subsections=3, repeats=.FALSE., &
citations=(/Bernstein2009, Bernstein2012/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Enables force-mixing", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MOMENTUM_CONSERVATION_TYPE", &
description="How to apply force to get momentum conservation", &
usage="MOMENTUM_CONSERVATION_TYPE <type>", &
enum_c_vals=s2a("NONE", "EQUAL_F", "EQUAL_A"), &
enum_i_vals=(/do_fm_mom_conserv_none, do_fm_mom_conserv_equal_f, do_fm_mom_conserv_equal_a/), &
enum_desc=s2a("No momentum conservation", &
"Equal force on each atom", &
"Equal acceleration on each atom"), &
default_i_val=do_fm_mom_conserv_equal_a)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MOMENTUM_CONSERVATION_REGION", &
description="Region to apply correction force to for momentum conservation", &
usage="MOMENTUM_CONSERVATION_REGION <label>", &
enum_c_vals=s2a("CORE", "QM", "BUFFER"), &
enum_i_vals=(/do_fm_mom_conserv_core, do_fm_mom_conserv_QM, do_fm_mom_conserv_buffer/), &
enum_desc=s2a("Apply to QM core region", &
"Apply to full QM (dynamics) region", &
"Apply to QM+buffer regions"), &
default_i_val=do_fm_mom_conserv_QM)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="R_CORE", &
description="Specify the inner and outer radii of core QM region. "// &
" All molecules with any atoms within this distance (hysteretically) of any atoms "// &
" specified as QM in enclosing QM/MM section will be core QM atoms in the force-mixing calculation.", &
usage="R_CORE <real> <real>", n_var=2, type_of_var=real_t, &
default_r_vals=(/cp_unit_to_cp2k(0.0_dp, "angstrom"), &
cp_unit_to_cp2k(0.0_dp, "angstrom")/), &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="R_QM", &
description="Specify the inner and outer radii of QM dynamics region. "// &
" All molecules with atoms within this distance (hysteretically) of any atoms in "// &
" core will follow QM dynamics in the force-mixing calculation.", &
usage="R_QM <real> <real>", n_var=2, type_of_var=real_t, &
default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
cp_unit_to_cp2k(1.0_dp, "angstrom")/), &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST", &
description="Makes the extended QM zone be defined hysterestically "// &
" by distance from QM core list (i.e. atoms specified explicitly by "// &
" user) instead of from full QM core region (specified by user + hysteretic "// &
" selection + unbreakable bonds)", &
usage="QM_EXTENDED_SEED_IS_ONLY_CORE_LIST <logical>", n_var=1, type_of_var=logical_t, &
default_l_val=.FALSE., repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="R_BUF", &
description="Specify the inner and outer radii of buffer region. "// &
" All atoms within this distance (hysteretically) of any QM atoms "// &
" will be buffer atoms in the force-mixing calculation.", &
usage="R_BUF <real> <real>", n_var=2, type_of_var=real_t, &
default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
cp_unit_to_cp2k(1.0_dp, "angstrom")/), &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="QM_KIND_ELEMENT_MAPPING", &
description="Mapping from elements to QM_KINDs for adaptively included atoms.", &
usage="QM_KIND_ELEMENT_MAPPING {El} {QM_KIND}", &
n_var=2, type_of_var=char_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_N_QM", &
description="Maximum number of QM atoms, for detection of runaway adaptive selection.", &
usage="MAX_N_QM int", default_i_val=300, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ADAPTIVE_EXCLUDE_MOLECULES", &
description="List of molecule names to exclude from adaptive regions (e.g. big things like proteins)", &
usage="ADAPTIVE_EXCLUDE_MOLECULES molec1 molec2 ...", &
n_var=-1, type_of_var=char_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_DELTA_CHARGE", &
description="Additional net charge in extended region relative to core (core charge is "// &
" specified in DFT section, as usual for a convetional QM/MM calculation)", &
usage="EXTENDED_DELTA_CHARGE q", default_i_val=0, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! QM_NON_ADAPTIVE subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="QM_NON_ADAPTIVE", &
description="List of atoms always in QM region, non-adaptively", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (qm_kinds_subsection)
CALL create_qmmm_qm_kinds(qm_kinds_subsection)
CALL section_add_subsection(subsection, qm_kinds_subsection)
CALL section_release(qm_kinds_subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! BUFFER_NON_ADAPTIVE subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="BUFFER_NON_ADAPTIVE", &
description="List of atoms always in buffer region, non-adaptively, and any needed LINK sections", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (qm_kinds_subsection)
CALL create_qmmm_qm_kinds(qm_kinds_subsection)
CALL section_add_subsection(subsection, qm_kinds_subsection)
CALL section_release(qm_kinds_subsection)
NULLIFY (link_subsection)
CALL create_qmmm_link_section(link_subsection)
CALL section_add_subsection(subsection, link_subsection)
CALL section_release(link_subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
![NB] also need a list?
![NB] maybe not list+links , but some sort of link template
![NB] also, breakable bonds?
! BUFFER_LINKS subsection
NULLIFY (subsection)
CALL section_create( &
subsection, __LOCATION__, name="BUFFER_LINKS", &
description="Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation."// &
"Ignored - need to implement buffer selection by atom and walking of connectivity data.", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (link_subsection)
CALL create_qmmm_link_section(link_subsection)
CALL section_add_subsection(subsection, link_subsection)
CALL section_release(link_subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! RESTART_INFO subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="RESTART_INFO", &
description="This section provides information about old force-mixing indices and labels, "// &
"for restarts.", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="INDICES", &
description="Indices of atoms in previous step QM regions.", &
usage="INDICES 1 2 ...", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LABELS", &
description="Labels of atoms in previous step QM regions.", &
usage="LABELS 1 1 ...", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! PRINT subsection, with keys for neighbor list
CALL section_create(subsection, __LOCATION__, name="print", &
description="Section of possible print options in FORCE_MIXING.", &
n_keywords=0, n_subsections=2, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
description="Activates the printing of the subcells used for the"// &
"generation of neighbor lists.", unit_str="angstrom", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
description="Activates the printing of the neighbor lists used"// &
" for the hysteretic region calculations.", &
print_level=high_print_level, filename="", unit_str="angstrom")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_force_mixing_section
! **************************************************************************************************
!> \brief Input section to create QM kinds sections
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_qm_kinds(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_qm_kinds', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="QM_KIND", &
description="Information about the QM kind in the QM/MM scheme", &
n_keywords=3, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="The QM kind", usage="O", n_var=1, type_of_var=char_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MM_INDEX", &
description="The indexes of the MM atoms that have this kind. This keyword can be"// &
" repeated several times (useful if you have to specify many indexes).", &
usage="MM_INDEX 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_qmmm_qm_kinds
! **************************************************************************************************
!> \brief Input section to set QM/MM periodic boundary conditions
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_walls_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_walls_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="WALLS", &
description="Enables Walls for the QM box. This can be used to avoid that QM "// &
" atoms move out of the QM box.", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="WALL_SKIN", &
description="Specify the value of the skin of the Wall in each dimension. "// &
"The wall's effect is felt when atoms fall within the skin of the Wall.", &
usage="WALL_SKIN <real> <real> <real>", n_var=3, type_of_var=real_t, &
default_r_vals=(/cp_unit_to_cp2k(0.5_dp, "angstrom"), &
cp_unit_to_cp2k(0.5_dp, "angstrom"), &
cp_unit_to_cp2k(0.5_dp, "angstrom")/), &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
description="Specifies the type of wall", &
usage="TYPE REFLECTIVE", &
enum_c_vals=s2a("NONE", "REFLECTIVE", "QUADRATIC"), &
enum_i_vals=(/do_qmmm_wall_none, do_qmmm_wall_reflective, do_qmmm_wall_quadratic/), &
enum_desc=s2a("No Wall around QM box", &
"Reflective Wall around QM box", &
"Quadratic Wall around QM box"), &
default_i_val=do_qmmm_wall_reflective)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="K", &
description="Specify the value of the the force constant for the quadratic wall", &
usage="K <real>", unit_str='internal_cp2k', &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_qmmm_walls_section
! ****************************************************************************
!> \brief Input section for QM/MM image charge calculations
!> \param section ...
!> \author Dorothea Golze
! **************************************************************************************************
SUBROUTINE create_qmmm_image_charge_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_image_charge_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (keyword, subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="IMAGE_CHARGE", &
description="Inclusion of polarization effects within the image charge "// &
"approach for systems where QM molecules are physisorbed on e.g. metal "// &
"surfaces described by MM. This correction introduces only a very small overhead. "// &
"QM box size has to be equal to MM box size.", &
n_keywords=3, n_subsections=1, repeats=.FALSE., &
citations=(/Golze2013/))
CALL keyword_create(keyword, __LOCATION__, name="MM_ATOM_LIST", &
description="List of MM atoms carrying an induced Gaussian charge. "// &
"If this keyword is not given, all MM atoms will carry an image charge.", &
usage="MM_ATOM_LIST 1 2 3 or 1..3 ", n_var=-1, type_of_var=integer_t, &
repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
description="Specifies the value of the width of the (induced) Gaussian "// &
"charge distribution carried by each MM atom.", &
usage="WIDTH <real> ", n_var=1, type_of_var=real_t, &
default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom^-2"), &
unit_str="angstrom^-2")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXT_POTENTIAL", &
description="External potential applied to the metal electrode ", &
usage="EXT_POTENTIAL <real> ", n_var=1, type_of_var=real_t, &
default_r_val=0.0_dp, &
unit_str="volt")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DETERM_COEFF", &
description="Specifies how the coefficients are determined.", &
usage="DETERM_COEFF ITERATIVE", &
enum_c_vals=s2a("CALC_MATRIX", "ITERATIVE"), &
enum_i_vals=(/do_qmmm_image_calcmatrix, do_qmmm_image_iter/), &
enum_desc=s2a("Calculates image matrix and solves linear set of equations", &
"Uses an iterative scheme to calculate the coefficients"), &
default_i_val=do_qmmm_image_calcmatrix)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART_IMAGE_MATRIX", &
description="Restart the image matrix. Useful when "// &
"calculating coefficients iteratively (the image matrix "// &
"is used as preconditioner in that case)", &
usage="RESTART_IMAGE_MATRIX", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IMAGE_RESTART_FILE_NAME", &
description="File name where to read the image matrix used "// &
"as preconditioner in the iterative scheme", &
usage="IMAGE_RESTART_FILE_NAME <FILENAME>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IMAGE_MATRIX_METHOD", &
description="Method for calculating the image matrix.", &
usage="IMAGE_MATRIX_METHOD MME", &
enum_c_vals=s2a("GPW", "MME"), &
enum_i_vals=(/do_eri_gpw, do_eri_mme/), &
enum_desc=s2a("Uses Gaussian Plane Wave method [Golze2013]", &
"Uses MiniMax-Ewald method (ERI_MME subsection)"), &
default_i_val=do_eri_mme)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! for qmmm image charges we can afford taking the most accurate minimax approximation
CALL create_eri_mme_section(subsection, default_n_minimax=53)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_image_charge_section
! **************************************************************************************************
!> \brief Input section to set QM/MM periodic boundary conditions
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_periodic_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_periodic_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (keyword, subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PERIODIC", &
description="Specify parameters for QM/MM periodic boundary conditions calculations", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Laino2006/))
CALL keyword_create( &
keyword, __LOCATION__, name="GMAX", &
description="Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.", &
usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REPLICA", &
description="Specifies the number of replica to take into consideration for the real part of the "// &
"calculation. Default is letting the qmmm module decide how many replica you really need.", &
usage="REPLICA <integer>", n_var=1, default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
description="Specifies the number of grid points used for the Interpolation of the G-space term", &
usage="NGRIDS <integer> <iteger> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_multipole_qmmm_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_gspace_interp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_poisson_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(subsection, __LOCATION__, "check_spline", &
description="Controls the checking of the G-space term Spline Interpolation.", &
print_level=medium_print_level, filename="GSpace-SplInterp")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_periodic_section
! **************************************************************************************************
!> \brief Section to set-up parameters for decoupling using the Bloechl scheme
!> \param section the section to create
!> \par History
!> Dorothea Golze [04.2014] copied from input_cp2k_poisson.F and
!> enabled switch-on/off
!> \author teo
! **************************************************************************************************
SUBROUTINE create_multipole_qmmm_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_multipole_qmmm_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="MULTIPOLE", &
description="This section is used to set up the decoupling of QM periodic images with "// &
"the use of density derived atomic point charges. Switched on by default even if not "// &
"explicitly given. Can be switched off if e.g. QM and MM box are of the same size.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Defines the usage of the multipole section", &
usage="ON", &
enum_c_vals=s2a("ON", "OFF"), &
enum_i_vals=(/do_multipole_section_on, do_multipole_section_off/), &
enum_desc=s2a("switch on MULTIPOLE section", &
"switch off MULTIPOLE section"), &
default_i_val=do_multipole_section_on, lone_keyword_i_val=do_multipole_section_on)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
description="Real space cutoff for the Ewald sum.", &
usage="RCUT {real}", n_var=1, type_of_var=real_t, &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EWALD_PRECISION", &
description="Precision achieved in the Ewald sum.", &
usage="EWALD_PRECISION {real}", n_var=1, type_of_var=real_t, &
unit_str="hartree", default_r_val=1.0E-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ANALYTICAL_GTERM", &
description="Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.", &
usage="ANALYTICAL_GTERM <LOGICAL>", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
description="Specifies the number of grid points used for the Interpolation of the G-space term", &
usage="NGRIDS <integer> <iteger> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_gspace_interp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(subsection, __LOCATION__, "check_spline", &
description="Controls the checking of the G-space term Spline Interpolation.", &
print_level=medium_print_level, filename="GSpace-SplInterp")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(subsection, __LOCATION__, "program_run_info", &
description="Controls the printing of basic information during the run", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_multipole_qmmm_section
! **************************************************************************************************
!> \brief creates the qm/mm forcefield section to override to the FF specification
!> given in the FIST input
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_forcefield_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_forcefield_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (subsection, keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
description="Specify information on the QM/MM forcefield", &
n_keywords=0, n_subsections=2, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", &
description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
" sum of different kinds of potential. Useful for piecewise defined potentials.", &
usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_qmmm_ff_nb_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_NONBONDED14_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_forcefield_section
! **************************************************************************************************
!> \brief creates the qm/mm forcefield section to override to the FF specification
!> given in the FIST input - NONBONDED PART
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_ff_nb_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_ff_nb_section', &
routineP = moduleN//':'//routineN
TYPE(section_type), POINTER :: subsection
NULLIFY (subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="NONBONDED", &
description="Specify information on the QM/MM non-bonded forcefield", &
n_keywords=0, n_subsections=2, repeats=.TRUE.)
CALL create_LJ_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_Williams_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_Goodwin_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_GENPOT_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_ff_nb_section
! **************************************************************************************************
!> \brief creates the qm/mm link section
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_link_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_link_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (keyword, subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="LINK", &
description="Specify information on the QM/MM link treatment", &
n_keywords=7, n_subsections=2, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="QM_INDEX", &
variants=(/"QM"/), &
description="Specifies the index of the QM atom involved in the QM/MM link", &
usage="QM_INDEX integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="QM_KIND", &
description="Specifies the element of the QM capping atom involved in the QM/MM link", &
usage="QM_KIND char", n_var=1, type_of_var=char_t, &
default_c_val="H")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MM_INDEX", &
variants=(/"MM"/), &
description="Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.", &
usage="MM_INDEX integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
description="Overwrite the specification of the radius only for the MM atom involved in the link."// &
"Default is to use the same radius as for the specified type.", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="CORR_RADIUS", &
description="Overwrite the specification of the correction radius only for the MM atom involved in the link."// &
"Default is to use the same correction radius as for the specified type.", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LINK_TYPE", &
variants=(/"LINK ", "TYPE ", "LTYPE"/), &
description="Specifies the method to use to treat the defined QM/MM link", &
usage="LINK_TYPE char", &
enum_c_vals=s2a("IMOMM", "GHO", "PSEUDO"), &
enum_i_vals=(/do_qmmm_link_imomm, do_qmmm_link_gho, do_qmmm_link_pseudo/), &
enum_desc=s2a("Use Generalized Hybrid Orbital method", &
"Use Integrated Molecular Orbital Molecular Mechanics method", &
"Use a monovalent pseudo-potential"), &
default_i_val=do_qmmm_link_imomm)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA_IMOMM", &
variants=s2a("ALPHA"), &
description="Specifies the scaling factor to be used for projecting the forces "// &
"on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. "// &
"A good guess can be derived from the bond distances of the forcefield: "// &
"alpha = r_eq(QM-MM) / r_eq(QM-H).", &
usage="ALPHA_IMOMM real", n_var=1, type_of_var=real_t, &
default_r_val=ALPHA_IMOMM_DEFAULT)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="QMMM_SCALE_FACTOR", &
variants=(/"QMMM_CHARGE_SCALE ", &
"QMMM_CHARGE_FACTOR", &
"QMMM_SCALE_CHARGE "/), &
description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
" This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in "// &
" the classical part of the code. "// &
"Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
usage="SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
default_r_val=CHARGE_SCALE_FACTOR)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FIST_SCALE_FACTOR", &
variants=(/"FIST_CHARGE_SCALE ", &
"FIST_CHARGE_FACTOR", &
"FIST_SCALE_CHARGE "/), &
description="Specifies the scaling factor for the MM charge involved in the link QM/MM."// &
" This keyword modifies the MM charge in FIST. The modified charge will be used then also"// &
" for the generation of the QM/MM potential. "// &
"Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", &
usage="SCALE_FACTOR real", n_var=1, type_of_var=real_t, &
default_r_val=CHARGE_SCALE_FACTOR)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="MOVE_MM_CHARGE", &
description="Specify information to move a classical charge before the"// &
" QM/MM energies and forces evaluation", &
n_keywords=4, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="ATOM_INDEX_1", &
variants=(/"MM1"/), &
description="Specifies the index of the MM atom involved in the QM/MM link to be moved", &
usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOM_INDEX_2", &
variants=(/"MM2"/), &
description="Specifies the index of the second atom defining the direction along which "// &
" the atom will be moved", &
usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Specifies the scaling factor that defines the movement along the defined direction", &
usage="ALPHA real", n_var=1, type_of_var=real_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
description="Specifies the radius used for the QM/MM electrostatic coupling after movement", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CORR_RADIUS", &
description="Specifies the correction radius used for the QM/MM electrostatic coupling after movement", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="ADD_MM_CHARGE", &
description="Specify information to add a classical charge before the"// &
" QM/MM energies and forces evaluation", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="ATOM_INDEX_1", &
variants=(/"MM1"/), &
description="Specifies the index of the first atom defining the direction along which"// &
" the atom will be added", &
usage="ATOM_INDEX_1 integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOM_INDEX_2", &
variants=(/"MM2"/), &
description="Specifies the index of the second atom defining the direction along which "// &
" the atom will be added", &
usage="ATOM_INDEX_2 integer", n_var=1, type_of_var=integer_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Specifies the scaling factor that defines the movement along the defined direction", &
usage="ALPHA real", n_var=1, type_of_var=real_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
description="Specifies the radius used for the QM/MM electrostatic coupling for the added source", &
usage="RADIUS real", n_var=1, unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="CORR_RADIUS", &
description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", &
usage="RADIUS real", n_var=1, unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
description="Specifies the charge for the added source of QM/MM potential", &
usage="CHARGE real", default_r_val=0.0_dp, n_var=1, type_of_var=real_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_qmmm_link_section
! **************************************************************************************************
!> \brief creates the interpolation section
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_qmmm_interp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_qmmm_interp_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="interpolator", &
description="kind of interpolation used between the multigrids", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, print_key)
CALL keyword_create(keyword, __LOCATION__, name="kind", &
description="the interpolator to use", &
usage="kind spline3", &
default_i_val=spline3_nopbc_interp, &
enum_c_vals=s2a("spline3_nopbc"), &
enum_i_vals=(/spline3_nopbc_interp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
description="if a non unrolled calculation is to be performed in parallel", &
usage="safe_computation OFF", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
description="the approximate inverse to use to get the starting point"// &
" for the linear solver of the spline3 methods", &
usage="kind spline3", &
default_i_val=precond_spl3_aint, &
enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
"spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="precond", &
description="The preconditioner used"// &
" for the linear solver of the spline3 methods", &
usage="kind spline3", &
default_i_val=precond_spl3_3, &
enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
"spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
description="accuracy on the solution for spline3 the interpolators", &
usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
description="accuracy on the residual for spline3 the interpolators", &
usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
variants=(/'maxiter'/), &
description="the maximum number of iterations", &
usage="max_iter 200", default_i_val=100)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
description="if convergence information about the linear solver"// &
" of the spline methods should be printed", &
print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
each_iter_values=(/10/), filename="__STD_OUT__", &
add_last=add_last_numeric)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "spl_coeffs", &
description="outputs a cube with the coefficents calculated for "// &
"the spline interpolation", &
print_level=debug_print_level)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_qmmm_interp_section
! **************************************************************************************************
!> \brief Create the print qmmm section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_print_qmmm_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_print_qmmm_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword, print_key)
CALL section_create(section, __LOCATION__, name="print", &
description="Section of possible print options specific of the QMMM code.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "DIPOLE", &
description="Controls the printing of the DIPOLE in a QM/MM calculations."// &
" It requires that the DIPOLE calculations is "// &
" requested both for the QS and for the MM part.", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PGF", &
description="Controls the printing of the gaussian expansion basis set of the"// &
" electrostatic potential", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "POTENTIAL", &
description="Controls the printing of the QMMM potential", &
print_level=high_print_level, filename="MM_ELPOT_QMMM", &
common_iter_levels=1)
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "MM_POTENTIAL", &
description="Controls the printing of the MM unidimensional potential on file", &
print_level=high_print_level, filename="MM_ELPOT", &
common_iter_levels=1)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "QMMM_MATRIX", &
description="Controls the printing of the QMMM 1 electron Hamiltonian Matrix"// &
" for methods like semiempirical and DFTB", &
print_level=high_print_level, filename="__STD_OUT__", &
common_iter_levels=1)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
description="Controls the printing of the banner of the MM program", &
print_level=silent_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
description="Controls the printing of information regarding the run.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create( &
print_key, __LOCATION__, "PERIODIC_INFO", &
description="Controls the printing of information regarding the periodic boundary condition.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "GRID_INFORMATION", &
description="Controls the printing of information regarding the PW grid structures"// &
" for PERIODIC QM/MM calculations.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "derivatives", &
description="Print all derivatives after QM/MM calculation", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "qmmm_charges", &
description="Print all charges generating the QM/MM potential", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "qmmm_link_info", &
description="Print all information on QM/MM links", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "qs_derivatives", &
description="Print QM derivatives after QS calculation", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "image_charge_info", &
description="Prints image charge coefficients and detailed energy info", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "image_charge_restart", &
description="Controls the printing of the restart file for "// &
"the image matrix when using the iterative scheme", &
print_level=low_print_level, add_last=add_last_numeric, filename="RESTART", &
common_iter_levels=3)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_print_qmmm_section
END MODULE input_cp2k_qmmm
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