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input_cp2k_subsys.F
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input_cp2k_subsys.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 builds the subsystem section of the input
!> \par History
!> 10.2005 split input_cp2k [fawzi]
!> \author teo & fawzi
! **************************************************************************************************
MODULE input_cp2k_subsys
USE bibliography, ONLY: Goedecker1996, &
Guidon2010, &
Hartwigsen1998, &
Krack2005, &
VandeVondele2005a, &
VandeVondele2007
USE cell_types, ONLY: &
cell_sym_cubic, cell_sym_hexagonal_gamma_120, cell_sym_hexagonal_gamma_60, &
cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, cell_sym_none, cell_sym_orthorhombic, &
cell_sym_rhombohedral, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, &
cell_sym_tetragonal_bc, cell_sym_triclinic, 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: cp_print_key_section_create, &
debug_print_level, &
high_print_level, &
medium_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
do_add, do_bondparm_covalent, do_bondparm_vdw, do_cell_cif, do_cell_cp2k, do_cell_xsc, &
do_conn_amb7, do_conn_g87, do_conn_g96, do_conn_generate, do_conn_mol_set, do_conn_off, &
do_conn_psf, do_conn_psf_u, do_conn_user, do_coord_cif, do_coord_cp2k, do_coord_crd, &
do_coord_g96, do_coord_off, do_coord_pdb, do_coord_xtl, do_coord_xyz, do_remove, &
do_skip_11, do_skip_12, do_skip_13, do_skip_14, dump_pdb, gaussian
USE input_cp2k_colvar, ONLY: create_colvar_section
USE input_cp2k_mm, ONLY: create_neighbor_lists_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, &
real_t
USE kinds, ONLY: dp
USE physcon, ONLY: bohr
USE string_utilities, ONLY: newline, &
s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_subsys'
PUBLIC :: create_subsys_section, &
create_cell_section, &
create_structure_data_section, &
create_rng_section, &
create_basis_section
CONTAINS
! **************************************************************************************************
!> \brief creates the cell section
!> \param section ...
!> \param periodic ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE create_cell_section(section, periodic)
TYPE(section_type), POINTER :: section
INTEGER, INTENT(IN), OPTIONAL :: periodic
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, "CELL", &
description="Input parameters needed to set up the simulation cell. "// &
"Simple products and fractions combined with functions of a single "// &
"number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
"COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available.")
CALL create_cell_section_low(section, periodic)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, "CELL_REF", &
description="Input parameters needed to set up the reference cell. "// &
"This option can be used to keep the FFT grid fixed while "// &
"running a cell optimization or NpT molecular dynamics. "// &
"Check the &CELL section for further details.")
CALL create_cell_section_low(subsection, periodic)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_cell_section
! **************************************************************************************************
!> \brief populates cell section with keywords
!> \param section ...
!> \param periodic ...
!> \author teo
! **************************************************************************************************
SUBROUTINE create_cell_section_low(section, periodic)
TYPE(section_type), POINTER :: section
INTEGER, INTENT(IN), OPTIONAL :: periodic
INTEGER :: my_periodic
TYPE(keyword_type), POINTER :: keyword
my_periodic = use_perd_xyz
IF (PRESENT(periodic)) my_periodic = periodic
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="A", &
description="Specify the Cartesian components for the cell vector A. "// &
"This defines the first column of the h matrix.", &
usage="A 10.000 0.000 0.000", unit_str="angstrom", &
n_var=3, type_of_var=real_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="B", &
description="Specify the Cartesian components for the cell vector B. "// &
"This defines the second column of the h matrix.", &
usage="B 0.000 10.000 0.000", unit_str="angstrom", &
n_var=3, type_of_var=real_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="C", &
description="Specify the Cartesian components for the cell vector C. "// &
"This defines the third column of the h matrix.", &
usage="C 0.000 0.000 10.000", unit_str="angstrom", &
n_var=3, type_of_var=real_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ABC", &
description="Specify the lengths of the cell vectors A, B, and C, which"// &
" defines the diagonal elements of h matrix for an orthorhombic cell."// &
" For non-orthorhombic cells it is possible either to specify the angles "// &
"ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
"A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.", &
usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
n_var=3, type_of_var=real_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA_BETA_GAMMA", &
variants=(/"ANGLES"/), &
description="Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
"The convention is that A lies along the X-axis, B is in the XY plane. "// &
"ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
"GAMMA the angle between A and B.", &
usage="ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str="deg", &
n_var=3, default_r_vals=(/cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
cp_unit_to_cp2k(value=90.0_dp, unit_str="deg"), &
cp_unit_to_cp2k(value=90.0_dp, unit_str="deg")/), &
repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
description="Possibility to read the cell from an external file ", &
repeats=.FALSE., usage="CELL_FILE_NAME <CHARACTER>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_FORMAT", &
description="Specify the format of the cell file (if used)", &
usage="CELL_FILE_FORMAT (CP2K|CIF|XSC)", &
enum_c_vals=s2a("CP2K", "CIF", "XSC"), &
enum_i_vals=(/do_cell_cp2k, do_cell_cif, do_cell_xsc/), &
enum_desc=s2a("Cell info in the CP2K native format.", &
"Cell info from CIF file.", &
"Cell info in the XSC format (NAMD)"), &
default_i_val=do_cell_cp2k)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
"Important notice: This applies to the generation of the pair lists as well as to the "// &
"application of the PBCs to positions. "// &
"See the POISSON section to specify the periodicity used for the electrostatics. "// &
"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=my_periodic)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_UNIT_CELL", &
description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
"assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
"in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
"specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
n_var=3, default_i_vals=(/1, 1, 1/), repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="SYMMETRY", &
description="Imposes an initial cell symmetry.", &
usage="SYMMETRY monoclinic", &
enum_desc=s2a("No cell symmetry", &
"Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)", &
"Monoclinic (a ≠ b ≠ c, α = γ = 90°, β ≠ 90°)", &
"Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 90°)", &
"Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)", &
"Tetragonal (a = b ≠ c, α = β = γ = 90°)", &
"Tetragonal (a = c ≠ b, α = β = γ = 90°)", &
"Tetragonal (a ≠ b = c, α = β = γ = 90°)", &
"Tetragonal (alias for TETRAGONAL_AB)", &
"Rhombohedral (a = b = c, α = β = γ ≠ 90°)", &
"Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
"Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)", &
"Hexagonal (a = b ≠ c, α = β = 90°, γ = 120°)", &
"Cubic (a = b = c, α = β = γ = 90°)"), &
enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
"TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
"HEXAGONAL", "HEXAGONAL_GAMMA_60", "HEXAGONAL_GAMMA_120", "CUBIC"), &
enum_i_vals=(/cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_monoclinic_gamma_ab, &
cell_sym_orthorhombic, cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal_gamma_60, &
cell_sym_hexagonal_gamma_60, cell_sym_hexagonal_gamma_120, cell_sym_cubic/), &
default_i_val=cell_sym_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_cell_section_low
! **************************************************************************************************
!> \brief Creates the random number restart section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_rng_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="RNG_INIT", &
description="Information to initialize the parallel random number generator streams", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Specify an initial RNG stream record", repeats=.TRUE., &
usage="{RNG record string}", type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_rng_section
! **************************************************************************************************
!> \brief creates the structure of a subsys, i.e. a full set of
!> atoms+mol+bounds+cell
!> \param section the section to create
!> \author fawzi
! **************************************************************************************************
SUBROUTINE create_subsys_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="subsys", &
description="a subsystem: coordinates, topology, molecules and cell", &
n_keywords=1, n_subsections=9, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="SEED", &
description="Initial seed for the (pseudo)random number generator for the "// &
"Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
"integer values are expected. A single value is replicated to fill up the "// &
"full seed array with 6 numbers.", &
n_var=-1, &
type_of_var=integer_t, &
usage="SEED {INTEGER} .. {INTEGER}", &
default_i_vals=(/12345/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_rng_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_cell_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_coord_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_velocity_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_kind_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_topology_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_colvar_section(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_shell_coord_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_shell_vel_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_core_coord_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_core_vel_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_subsys_print_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_subsys_section
! **************************************************************************************************
!> \brief Creates the subsys print section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_subsys_print_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
NULLIFY (print_key, keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="print", &
description="Controls printings related to the subsys", &
n_keywords=0, n_subsections=9, repeats=.FALSE.)
CALL cp_print_key_section_create(print_key, __LOCATION__, "atomic_coordinates", &
description="controls the output of the atomic coordinates when setting up the"// &
" force environment. For printing coordinates during MD or GEO refer to the keyword"// &
" trajectory.", unit_str="angstrom", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL create_structure_data_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "INTERATOMIC_DISTANCES", &
description="Controls the printout of the interatomic distances when setting up the "// &
"force environment", unit_str="angstrom", &
print_level=debug_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="CHECK_INTERATOMIC_DISTANCES", &
description="Minimum allowed distance between two atoms. "// &
"A warning is printed, if a smaller interatomic distance is encountered. "// &
"The check is disabled for the threshold value 0 which is the default "// &
"for systems with more than 2000 atoms (otherwise 0.5 A). "// &
"The run is aborted, if an interatomic distance is smaller than the absolute "// &
"value of a negative threshold value.", &
default_r_val=0.5_dp*bohr, unit_str="angstrom")
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__, "topology_info", description= &
"controls the printing of information in the topology settings", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="xtl_info", &
description="Prints information when parsing XTL files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="cif_info", &
description="Prints information when parsing CIF files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="pdb_info", &
description="Prints information when parsing PDB files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="xyz_info", &
description="Prints information when parsing XYZ files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="psf_info", &
description="Prints information when parsing PSF files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="amber_info", &
description="Prints information when parsing ABER topology files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="g96_info", &
description="Prints information when parsing G96 files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="crd_info", &
description="Prints information when parsing CRD files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="gtop_info", &
description="Prints information when parsing GROMOS topology files.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="util_info", &
description="Prints information regarding topology utilities", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="generate_info", &
description="Prints information regarding topology generation", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
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__, "cell", &
description="controls the output of the cell parameters", &
print_level=medium_print_level, filename="__STD_OUT__", &
unit_str="angstrom")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "kinds", &
description="controls the output of information on the kinds", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="potential", &
description="If the printkey is activated controls the printing of the"// &
" fist_potential, gth_potential, sgp_potential or all electron"// &
" potential information", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="basis_set", &
description="If the printkey is activated controls the printing of basis set information", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="se_parameters", &
description="If the printkey is activated controls the printing of the semi-empirical parameters.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
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__, "SYMMETRY", &
description="controls the output of symmetry information", &
print_level=debug_print_level + 1, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
description="Assume the system is an isolated molecule", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_GEO", &
description="Accuracy required for symmetry detection", &
default_r_val=1.0E-4_dp)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STANDARD_ORIENTATION", &
description="Print molecular coordinates in standard orientation", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INERTIA", &
description="Print molecular inertia tensor", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_ELEMENTS", &
description="Print symmetry elements", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ALL", &
description="Print all symmetry information", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ROTATION_MATRICES", &
description="All the rotation matrices of the point group", &
default_l_val=.FALSE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_SYMMETRY", &
description="Check if calculated symmetry has expected value."// &
" Use either Schoenfliess or Hermann-Maugin symbols", &
default_c_val="NONE")
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__, "molecules", &
description="controls the output of information on the molecules", &
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__, "radii", &
description="controls the output of radii information", unit_str="angstrom", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="core_charges_radii", &
description="If the printkey is activated controls the printing of the radii of the core charges", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="pgf_radii", &
description="If the printkey is activated controls the printing of the core gaussian radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="set_radii", &
description="If the printkey is activated controls the printing of the set_radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="kind_radii", &
description="If the printkey is activated controls the printing of the kind_radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="core_charge_radii", &
description="If the printkey is activated controls the printing of the core_charge_radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ppl_radii", &
description="If the printkey is activated controls the printing of the "// &
"pseudo potential local radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ppnl_radii", &
description="If the printkey is activated controls the printing of the "// &
"pseudo potential non local radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="gapw_prj_radii", &
description="If the printkey is activated controls the printing of the gapw projector radii", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_subsys_print_section
! **************************************************************************************************
!> \brief Creates the multipole section
!> \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="multipoles", &
description="Specifies the dipoles and quadrupoles for particles.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL section_create(subsection, __LOCATION__, name="dipoles", &
description="Specifies the dipoles of the particles.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="The dipole components for each atom in the format: "// &
"$D_x \ D_y \ D_z$", &
repeats=.TRUE., usage="{Real} {Real} {Real}", &
type_of_var=real_t, n_var=3)
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="quadrupoles", &
description="Specifies the quadrupoles of the particles.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="The quadrupole components for each atom in the format: "// &
"$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
repeats=.TRUE., usage="{Real} {Real} {Real} {Real} {Real} {Real}", &
type_of_var=real_t, n_var=6)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_multipole_section
! **************************************************************************************************
!> \brief creates structure data section for output.. both subsys (for initialization)
!> and motion section..
!> \param print_key ...
! **************************************************************************************************
SUBROUTINE create_structure_data_section(print_key)
TYPE(section_type), POINTER :: print_key
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(print_key))
NULLIFY (keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, name="STRUCTURE_DATA", &
description="Request the printing of special structure data during a structure "// &
"optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
print_level=high_print_level, filename="__STD_OUT__", unit_str="angstrom")
CALL keyword_create(keyword, __LOCATION__, name="POSITION", variants=(/"POS"/), &
description="Print the position vectors in Cartesian coordinates of the atoms specified "// &
"by a list of their indices", &
usage="POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POSITION_SCALED", variants=(/"POS_SCALED"/), &
description="Print the position vectors in scaled coordinates of the atoms specified "// &
"by a list of their indices", &
usage="POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.TRUE., &
type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISTANCE", variants=(/"DIS"/), &
description="Print the distance between the atoms a and b specified by their indices", &
usage="DISTANCE {integer} {integer}", n_var=2, repeats=.TRUE., &
type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ANGLE", variants=(/"ANG"/), &
description="Print the angle formed by the atoms specified by their indices", &
usage="ANGLE {integer} {integer} {integer}", n_var=3, repeats=.TRUE., &
type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DIHEDRAL_ANGLE", variants=s2a("DIHEDRAL", "DIH"), &
description="Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
"the atoms (b,c,d) specified by their indices", &
usage="DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
repeats=.TRUE., type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_structure_data_section
! **************************************************************************************************
!> \brief Creates the velocity section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_velocity_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="velocity", &
description="The velocities for simple systems or "// &
"the centroid mode in PI runs, xyz format by default", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="PINT_UNIT", &
description="Specify the units of measurement for the velocities "// &
"(currently works only for the path integral code). "// &
"All available CP2K units can be used.", &
usage="UNIT angstrom*au_t^-1", &
default_c_val="bohr*au_t^-1")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="The atomic velocities in the format: "// &
"$ v_x \ v_y \ v_z$ "// &
"The same order as for the atomic coordinates is assumed.", &
repeats=.TRUE., usage="{Real} {Real} {Real}", &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_velocity_section
! **************************************************************************************************
!> \brief Creates the shell velocity section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_shell_vel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="shell_velocity", &
description="The velocities of shells for shell-model potentials, "// &
"in xyz format ", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="The shell particle velocities in the format: "// &
"$v_x \ v_y \ v_z$ "// &
"The same order as for the shell particle coordinates is assumed.", &
repeats=.TRUE., usage="{Real} {Real} {Real}", &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_shell_vel_section
! **************************************************************************************************
!> \brief Creates the shell velocity section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_core_vel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="core_velocity", &
description="The velocities of cores for shell-model potentials, "// &
"in xyz format ", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="The core particle velocities in the format: "// &
"$v_x \ v_y \ v_z$ "// &
"The same order as for the core particle coordinates is assumed.", &
repeats=.TRUE., usage="{Real} {Real} {Real}", &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_core_vel_section
! **************************************************************************************************
!> \brief Creates the &POTENTIAL section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_potential_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CALL section_create(section, __LOCATION__, name="potential", &
description="Section used to specify Potentials.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="CP2K Pseudo Potential Standard Format (GTH, ALL)", &
repeats=.TRUE., type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_potential_section
! **************************************************************************************************
!> \brief Creates the &KG_POTENTIAL section
!> \param section the section to create
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_kgpot_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CALL section_create(section, __LOCATION__, name="kg_potential", &
description="Section used to specify KG Potentials.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="CP2K KG TNADD Potential Standard Format (TNADD)", &
repeats=.TRUE., type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_kgpot_section
! **************************************************************************************************
!> \brief Creates the &BASIS section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_basis_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CALL section_create(section, __LOCATION__, name="BASIS", &
description="Section used to specify a general basis set for QM calculations.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="The type of basis set defined in this section.", &
lone_keyword_c_val="Orbital", &
usage="Orbital", default_c_val="Orbital")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
repeats=.TRUE., type_of_var=lchar_t, &
description="CP2K Basis Set Standard Format:"//newline//newline// &
"```"//newline// &
"Element symbol Name of the basis set Alias names"//newline// &
"nset (repeat the following block of lines nset times)"//newline// &
"n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
"a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
"a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//newline// &
newline// &
newline// &
"nset : Number of exponent sets"//newline// &
"n : Principle quantum number (only for orbital label printing)"//newline// &
"lmax : Maximum angular momentum quantum number l"//newline// &
"lmin : Minimum angular momentum quantum number l"//newline// &
"nshell(l): Number of shells for angular momentum quantum number l"//newline// &
"a : Exponent"//newline// &
"c : Contraction coefficient"//newline// &
"```")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_basis_section
! **************************************************************************************************
!> \brief Creates the &COORD section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_coord_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="coord", &
description="The coordinates for simple systems (like small QM cells) "// &
"are specified here by default using explicit XYZ coordinates. "// &
"Simple products and fractions combined with functions of a single "// &
"number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
"More complex systems should be given via an external coordinate "// &
"file in the SUBSYS%TOPOLOGY section.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
description='Specify the unit of measurement for the coordinates in input'// &
"All available CP2K units can be used.", &
usage="UNIT angstrom", default_c_val="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
description='Specify if the coordinates in input are scaled. '// &
'When true, the coordinates are given in multiples of the lattice vectors.', &
usage="SCALED F", 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="_DEFAULT_KEYWORD_", &
description="The atomic coordinates in the format:"//newline//newline// &
"`ATOMIC_KIND X Y Z MOLNAME`"//newline//newline// &
"The `MOLNAME` is optional. If not provided the molecule name "// &
"is internally created. All other fields after `MOLNAME` are simply ignored.", &
repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {String}}", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_coord_section
! **************************************************************************************************
!> \brief Creates the &SHELL_COORD section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_shell_coord_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="shell_coord", &
description="The shell coordinates for the shell-model potentials"// &
" xyz format with an additional column for the index of the corresponding particle", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
description='Specify the unit of measurement for the coordinates in input'// &
"All available CP2K units can be used.", &
usage="UNIT angstrom", default_c_val="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALED", &
description='Specify if the coordinates in input are scaled. '// &
'When true, the coordinates are given in multiples of the lattice vectors.', &
usage="SCALED F", 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="_DEFAULT_KEYWORD_", &
description="The shell particle coordinates in the format:"//newline//newline// &
"`ATOMIC_KIND X Y Z ATOMIC_INDEX`"//newline//newline// &
"The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
repeats=.TRUE., usage="{{String} {Real} {Real} {Real} {Integer}}", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_shell_coord_section
! **************************************************************************************************
!> \brief Creates the &core_COORD section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_core_coord_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="core_coord", &
description="The core coordinates for the shell-model potentials"// &
" xyz format with an additional column for the index of the corresponding particle", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT", &