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input_cp2k_poisson.F
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input_cp2k_poisson.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the poisson section of the input
!> \par History
!> 03.2006 fusing of poisson_dft and poisson_mm
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_poisson
USE bibliography, ONLY: &
Aguado2003, BaniHashemian2016, Blochl1995, Darden1993, Essmann1995, Ewald1921, &
Genovese2006, Genovese2007, Laino2008, Martyna1999, Toukmaji1996
USE cell_types, ONLY: use_perd_none,&
use_perd_x,&
use_perd_xy,&
use_perd_xyz,&
use_perd_xz,&
use_perd_y,&
use_perd_yz,&
use_perd_z
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
low_print_level,&
medium_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE dct, ONLY: neumannX,&
neumannXY,&
neumannXYZ,&
neumannXZ,&
neumannY,&
neumannYZ,&
neumannZ
USE dielectric_types, ONLY: &
derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft, derivative_fft_use_deps, &
derivative_fft_use_drho, rho_dependent, spatially_dependent, spatially_rho_dependent
USE dirichlet_bc_types, ONLY: CIRCUMSCRIBED,&
INSCRIBED,&
x_axis,&
xy_plane,&
xz_plane,&
y_axis,&
yz_plane,&
z_axis
USE input_constants, ONLY: do_fist_pol_cg,&
do_fist_pol_none,&
do_fist_pol_sc
USE input_cp2k_rsgrid, ONLY: create_rsgrid_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: enum_t,&
integer_t,&
real_t
USE kinds, ONLY: dp
USE multipole_types, ONLY: do_multipole_charge,&
do_multipole_dipole,&
do_multipole_none,&
do_multipole_quadrupole
USE ps_implicit_types, ONLY: MIXED_BC,&
MIXED_PERIODIC_BC,&
NEUMANN_BC,&
PERIODIC_BC
USE pw_poisson_types, ONLY: &
do_ewald_ewald, do_ewald_none, do_ewald_pme, do_ewald_spme, pw_poisson_analytic, &
pw_poisson_implicit, pw_poisson_mt, pw_poisson_multipole, pw_poisson_periodic, &
pw_poisson_wavelet
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_poisson'
PUBLIC :: create_poisson_section, &
create_gspace_interp_section, &
create_ewald_section
!***
CONTAINS
! **************************************************************************************************
!> \brief Creates the Poisson section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_poisson_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="poisson", &
description="Sets up the poisson resolutor.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="POISSON_SOLVER", &
variants=(/"POISSON", "PSOLVER"/), &
description="Specify which kind of solver to use to solve the Poisson equation.", &
usage="POISSON_SOLVER char", &
enum_c_vals=s2a("PERIODIC", "ANALYTIC", "MT", "MULTIPOLE", "WAVELET", "IMPLICIT"), &
enum_i_vals=(/pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole, &
pw_poisson_wavelet, pw_poisson_implicit/), &
enum_desc=s2a("PERIODIC is only available for fully (3D) periodic systems.", &
"ANALYTIC is available for 0D, 1D and 2D periodic solutions using analytical green "// &
"functions in the g space (slow convergence).", &
"MT (Martyna Tuckermann) decoupling that interacts only with the nearest "// &
"neighbor. Beware results are completely wrong if the cell is smaller than twice the "// &
"cluster size (with electronic density). Available for 0D and 2D systems.", &
"MULTIPOLE uses a scheme that fits the total charge with one gaussian per atom. "// &
"Available only for cluster (0D) systems.", &
"WAVELET allows for 0D, 2D (but only PERIODIC XZ) and 3D systems. It does not "// &
"require very large unit cells, only that the density goes to zero on the faces of "// &
"the cell. The use of PREFERRED_FFT_LIBRARY FFTSG is required.", &
"IMPLICIT allows for 0D, 1D, 2D and 3D systems."), &
citations=(/Blochl1995, Martyna1999, Genovese2006, Genovese2007/), &
default_i_val=pw_poisson_periodic)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
description="Specify the directions in which PBC apply. Important notice,"// &
" this only applies to the electrostatics."// &
" See the CELL section to specify the periodicity used for e.g. the pair lists."// &
" Typically the settings should be the same.", &
usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
enum_i_vals=(/use_perd_x, use_perd_y, use_perd_z, &
use_perd_xy, use_perd_xz, use_perd_yz, &
use_perd_xyz, use_perd_none/), &
default_i_val=use_perd_xyz)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_mt_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_wavelet_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_multipole_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_ewald_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_implicit_ps_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_poisson_section
! **************************************************************************************************
!> \brief Section to set-up parameters for decoupling using the Bloechl scheme
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_multipole_section(section)
TYPE(section_type), POINTER :: section
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.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
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> <integer> <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_section
! **************************************************************************************************
!> \brief Creates the Martyna-Tuckerman section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_mt_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="mt", &
description="Sets up parameters of Martyna-Tuckerman poisson solver. "// &
"Note that exact results are only guaranteed if the unit cell is "// &
"twice as large as charge density (and serious artefacts can result "// &
"if the cell is much smaller).", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Martyna1999/))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Convergence parameter ALPHA*RMIN. Default value 7.0", &
usage="ALPHA real", &
n_var=1, default_r_val=7.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
description="Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID"// &
" section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated."// &
" Default is 2.0", &
usage="REL_CUTOFF real", &
n_var=1, default_r_val=2.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_mt_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the ewald section
!> \author fawzi
! **************************************************************************************************
SUBROUTINE create_ewald_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="ewald", &
description="Ewald parameters controlling electrostatic only for CLASSICAL MM.", &
n_keywords=7, n_subsections=0, repeats=.FALSE., &
citations=(/Ewald1921, Darden1993, Essmann1995, Toukmaji1996, Laino2008/))
NULLIFY (keyword, print_key, subsection)
CALL keyword_create( &
keyword, __LOCATION__, name="EWALD_TYPE", &
description="The type of ewald you want to perform.", &
citations=(/Ewald1921, Essmann1995, Darden1993/), &
usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", &
default_i_val=do_ewald_ewald, &
enum_c_vals=(/"none ", &
"ewald ", &
"pme ", &
"spme "/), &
enum_i_vals=(/do_ewald_none, &
do_ewald_ewald, &
do_ewald_pme, &
do_ewald_spme/), &
enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", &
"EWALD is the standard non-fft based ewald", &
"PME is the particle mesh using fft interpolation", &
"SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EWALD_ACCURACY", &
description="Expected accuracy in the Ewald sum. This number affects only the calculation of "// &
"the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the "// &
"construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the "// &
"value employed to compute the EWALD real-space term). This keyword has no "// &
"effect on the reciprocal space term (which can be tuned independently).", &
usage="EWALD_ACCURACY {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="RCUT", &
description="Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). "// &
"This value is ignored in Tight-binding applications (rcut from basis overlap is used). "// &
"If present, overwrites the estimate of EWALD_ACCURACY and may affect the "// &
"construction of the neighbor lists for non-bonded terms (in FIST), if the value "// &
"specified is larger than the cutoff for non-bonded interactions.", &
usage="RCUT 5.0", 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="alpha", &
description="alpha parameter associated with Ewald (EWALD|PME|SPME). "// &
"Recommended for small systems is alpha = 3.5 / r_cut. "// &
"For Tight-binding application a recommended value is alpha = 1.0. "// &
"Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.", &
usage="alpha .30", &
default_r_val=cp_unit_to_cp2k(value=0.35_dp, unit_str="angstrom^-1"), &
unit_str='angstrom^-1')
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="gmax", &
description="number of grid points (SPME and EWALD). If a single number is specified, "// &
"the same number of points is used for all three directions on the grid. "// &
"If three numbers are given, each direction can have a different number of points. "// &
"The number of points needs to be FFTable (which depends on the library used) and odd for EWALD. "// &
"The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.", &
usage="gmax 25 25 25", n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ns_max", &
description="number of grid points on small mesh (PME only), should be odd.", &
usage="ns_max 11", default_i_val=11)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="o_spline", &
description="order of the beta-Euler spline (SPME only)", &
usage="o_spline 6", default_i_val=6)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
description="tolerance of gaussians for fft interpolation (PME only)", &
usage="epsilon 1e-6", default_r_val=1.e-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_rsgrid_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="MULTIPOLES", &
description="Enables the use of multipoles in the treatment of the electrostatics.", &
n_keywords=0, n_subsections=1, repeats=.FALSE., &
citations=(/Aguado2003, Laino2008/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Controls the activation of the Multipoles", &
usage="&MULTIPOLES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_MULTIPOLE_EXPANSION", &
description="Specify the maximum level of multipoles expansion used "// &
"for the electrostatics.", &
usage="MAX_MULTIPOLE_EXPANSION DIPOLE", &
enum_c_vals=s2a("NONE", "CHARGE", "DIPOLE", "QUADRUPOLE"), &
enum_desc=s2a("No multipolar terms! Check the codes providing a zero contribution.", &
"Use up to the Charge term", &
"Use up to the Dipole term", &
"Use up to the Quadrupole term"), &
enum_i_vals=(/do_multipole_none, do_multipole_charge, do_multipole_dipole, &
do_multipole_quadrupole/), type_of_var=enum_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POL_SCF", &
description="Specify the method to obtain self consistent induced "// &
"multipole moments.", &
usage="POL_SCF CONJUGATE_GRADIENT", &
enum_c_vals=s2a("NONE", "SELF_CONSISTENT", "CONJUGATE_GRADIENT"), &
enum_desc=s2a("No inducible multipoles.", &
"Conventional self-consistent iteration.", &
"Linear conjugate-gradient optimization of the sum "// &
"of the electrostatic and induction energy. This "// &
"method does not support non-linear polarization "// &
"but is sometimes faster."), &
enum_i_vals=(/do_fist_pol_none, do_fist_pol_sc, do_fist_pol_cg/), &
type_of_var=enum_t, default_i_val=do_fist_pol_none)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_IPOL_ITER", &
description="Specify the maximum number of iterations for induced "// &
"dipoles", &
usage="MAX_IPOL_ITER {int}", type_of_var=integer_t, &
n_var=1, default_i_val=0)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_POL", &
description="Specify the rmsd threshold for the derivatives "// &
"of the energy towards the Cartesian dipoles components", &
usage="EPS_POL {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.5e-07_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Controls printing of Ewald properties", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
description="controls the printing of ewald setup", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
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_ewald_section
! **************************************************************************************************
!> \brief creates the interpolation section for the periodic QM/MM
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_gspace_interp_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="interpolator", &
description="controls the interpolation for the G-space term", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, print_key)
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)
END SUBROUTINE create_gspace_interp_section
! **************************************************************************************************
!> \brief Creates the wavelet section
!> \param section the section to create
!> \author fschiff
!> \note
!> this approach is based on the development of T. Deutsch and S. Goedecker
! **************************************************************************************************
SUBROUTINE create_wavelet_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create( &
section, __LOCATION__, name="wavelet", &
description="Sets up parameters of wavelet based poisson solver.", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Genovese2006, Genovese2007/))
NULLIFY (keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="SCF_TYPE", &
description="Type of scaling function used in the wavelet approach, the total energy depends on this choice, "// &
"and the convergence with respect to cutoff depends on the selected scaling functions. "// &
"Possible values are 8,14,16,20,24,30,40,50,60,100", &
usage="SCF_TYPE integer", &
n_var=1, default_i_val=40)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_wavelet_section
! **************************************************************************************************
!> \brief Creates the section for the implicit (generalized) poisson solver
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_implicit_ps_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="IMPLICIT", &
description="Parameters for the implicit (generalized) Poisson solver.", &
citations=(/BaniHashemian2016/), &
n_keywords=6, n_subsections=2, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL create_dielectric_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_dbc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL keyword_create( &
keyword, __LOCATION__, name="BOUNDARY_CONDITIONS", &
enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), &
enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', &
'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), &
enum_i_vals=(/PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC/), &
description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// &
"Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", &
usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=PERIODIC_BC)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ZERO_INITIAL_GUESS", &
description="Whether or not to use zero potential as initial guess.", &
usage="ZERO_INITIAL_GUESS <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="max_iter", &
description="Maximum number of iterations.", &
usage="max_iter <integer>", default_i_val=30)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="tol", &
description="Stopping tolerance.", &
usage="tol <real>", default_r_val=1.0E-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OR_PARAMETER", variants=s2a('omega'), &
description="Over-relaxation parameter (large epsilon requires smaller omega ~0.1).", &
usage="OR_PARAMETER <real>", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="NEUMANN_DIRECTIONS", &
enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), &
enum_i_vals=(/neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ/), &
description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// &
"periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// &
"the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// &
"boundaries of the simulation cell.", &
usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannXYZ)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_implicit_ps_section
! **************************************************************************************************
!> \brief Creates the dielectric constant section.
!> The dielectric constant is defined as a function of electronic density.
!> [see O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys., 136, 064102(2012)]
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_dielectric_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DIELECTRIC", &
description="Parameters for the dielectric constant function.", &
n_keywords=6, n_subsections=2, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="DIELECTRIC_CORE_CORRECTION", &
description="Avoid spurious values of the dielectric constant at the ionic core for pseudopotentials "// &
"where the electron density goes to zero at the core (e.g. GTH). "// &
"The correction is based on rho_core.", &
usage="DIELECTRIC_CORE_CORRECTION <logical>", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="DIELECTRIC_FUNCTION_TYPE", &
enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), &
enum_i_vals=(/rho_dependent, spatially_dependent, spatially_rho_dependent/), &
enum_desc=s2a("Dielectric constant as a function of the electron density "// &
"as e.g. proposed within the SCCS model.", &
"Various regions with different dielectric constants.", &
"Various regions with different dielectric constants. The dielectric constant decays to 1.0, "// &
"wherever the electron density is present."), &
description="Preferred type for the dielectric constant function.", &
usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
description="Dielectric constant in the bulk of the solvent.", &
usage="dielectric_constant <real>", default_r_val=80.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="rho_min", &
description="Lower density threshold.", &
usage="rho_min <real>", default_r_val=1.0E-4_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="rho_max", &
description="Upper density threshold.", &
usage="rho_max <real>", default_r_val=1.0E-3_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="DERIVATIVE_METHOD", &
enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), &
enum_i_vals=(/derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, &
derivative_cd3, derivative_cd5, derivative_cd7/), &
enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", &
"3-point central difference derivative.", &
"5-point central difference derivative.", &
"7-point central difference derivative (recommended)."), &
description="Preferred method for evaluating the gradient of ln(eps).", &
usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_dielec_aa_cuboidal_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_dielec_xaa_annular_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_dielectric_section
! **************************************************************************************************
!> \brief Creates the section for creating axis-aligned cuboidal dielectric region.
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_dielec_aa_cuboidal_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DIELEC_AA_CUBOIDAL", &
description="Parameters for creating axis-aligned cuboidal dielectric region. "// &
"Note that once such a region is defined, the 'background' dielectric constant "// &
"would be the default (80.0), unless a different value is specified using the "// &
"keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
description="value of the dielectric constant inside the region.", &
usage="dielectric_constant <real>", default_r_val=80.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
description="The X extents of the cuboid.", &
usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Y_xtnt", &
description="The Y extents of the cuboid.", &
usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Z_xtnt", &
description="The Z extents of the cuboid.", &
usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('zeta'), &
description="The width of the standard mollifier.", &
usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_dielec_aa_cuboidal_section
! **************************************************************************************************
!> \brief Creates the section for creating x-axis-aligned annular dielectric region.
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_dielec_xaa_annular_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DIELEC_XAA_ANNULAR", &
description="Parameters for creating x-axis-aligned annular dielectric region. "// &
"Note that once such a region is defined, the 'background' dielectric constant "// &
"would be the default (80.0), unless a different value is specified using the "// &
"keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
description="value of the dielectric constant inside the region.", &
usage="dielectric_constant <real>", default_r_val=80.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
description="The X extents of the annulus.", &
usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="base_center", &
description="The y and z coordinates of the annulus' base center.", &
usage="base_center <y(real)> <z(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="base_radii", &
description="The base radius of the annulus.", &
usage="base_radius <r1(real)> <r2(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="smoothing_width", variants=s2a('zeta'), &
description="The width of the standard mollifier.", &
usage="smoothing_width <real>", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_dielec_xaa_annular_section
! **************************************************************************************************
!> \brief Creates the section for Dirichlet boundary conditions
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_dbc_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DIRICHLET_BC", &
description="Parameters for creating Dirichlet type boundary conditions.", &
n_keywords=1, n_subsections=4, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
description="Print out the coordinates of the vertices defining Dirichlet regions and their "// &
"tessellations (in Angstrom), the values of the electrostatic potential at the regions (in a.u.), "// &
"and their corresponding evaluated Lagrange multipliers.", &
usage="VERBOSE_OUTPUT <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_aa_planar_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_planar_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_aa_cylindrical_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_aa_cuboidal_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_dbc_section
! **************************************************************************************************
!> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_aa_planar_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="AA_PLANAR", &
description="Parameters for creating axis-aligned planar (rectangular) Dirichlet boundary regions.", &
n_keywords=10, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="v_D", &
description="The value of the fixed potential to be imposed at the axis-aligned Dirichlet boundary.", &
usage="v_D <real>", unit_str="volt", type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OSCILLATING_FRACTION", &
description="A fraction of the field can be set to oscilate over time.", &
usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
description="The frequency with which the oscillating fraction oscillates.", &
usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
enum_i_vals=(/xy_plane, yz_plane, xz_plane/), &
description="The coordinate plane that the region is parallel to.", &
usage="PARALLEL_PLANE <plane>", &
type_of_var=enum_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INTERCEPT", &
description="The intercept of the rectangle's plane.", &
usage="INTERCEPT <real>", unit_str="angstrom", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
description="The X extents of the rectangle.", &
usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Y_xtnt", &
description="The Y extents of the rectangle.", &
usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Z_xtnt", &
description="The Z extents of the rectangle.", &
usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
n_var=2, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="N_PRTN", &
description="The number of partitions in the directions of the unit vectors generating the "// &
"corresponding PARALLEL_PLANE (e1, e2 or e3) for tiling the rectangluar region.", &
usage="N_PRTN <integer> <integer>", &
n_var=2, default_i_vals=(/1, 1/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="THICKNESS", &
description="The thickness of the planar Dirichlet region.", &
usage="THICKNESS <real>", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_REGION", &
description="Whether or not to take into consideration the effects of the periodicity of the "// &
"simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.", &
usage="PERIODIC_REGION <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_aa_planar_section
! **************************************************************************************************
!> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
!> \param section the section to be created
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
SUBROUTINE create_planar_section(section)
TYPE(section_type), POINTER :: section