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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \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, 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.")
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.")
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 &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
"Monoclinic (a &ne; b &ne; c &ne; a, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
"Monoclinic (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; &ne; 90&deg;)", &
"Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (alias for TETRAGONAL_AB)", &
"Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
"Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
"Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "MONOCLINIC_GAMMA_AB", "ORTHORHOMBIC", &
"TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", &
"HEXAGONAL", "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, 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
CHARACTER(len=*), PARAMETER :: routineN = 'create_rng_section', &
routineP = moduleN//':'//routineN
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_subsys_section', &
routineP = moduleN//':'//routineN
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_subsys_print_section', &
routineP = moduleN//':'//routineN
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 output of the interatomic distances when setting up the"// &
"force environment", unit_str="angstrom", &
print_level=debug_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__, "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.e-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
CHARACTER(len=*), PARAMETER :: routineN = 'create_multipole_section', &
routineP = moduleN//':'//routineN
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:"// &
"<p><tt><big>D<sub>x</sub> D<sub>y</sub> D<sub>z</sub></big></tt></p>", &
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:"// &
"<p><big><tt>Q<sub>xx</sub> Q<sub>xy</sub> Q<sub>xz</sub> Q<sub>yy</sub> "// &
"Q<sub>yz</sub> Q<sub>zz</sub></big></tt></p>", &
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_structure_data_section', &
routineP = moduleN//':'//routineN
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_velocity_section', &
routineP = moduleN//':'//routineN
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:"// &
"<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>"// &
"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
CHARACTER(len=*), PARAMETER :: routineN = 'create_shell_vel_section', &
routineP = moduleN//':'//routineN
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:"// &
"<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>"// &
"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
CHARACTER(len=*), PARAMETER :: routineN = 'create_core_vel_section', &
routineP = moduleN//':'//routineN
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:"// &
"<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>"// &
"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
CHARACTER(len=*), PARAMETER :: routineN = 'create_potential_section', &
routineP = moduleN//':'//routineN
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_kgpot_section', &
routineP = moduleN//':'//routineN
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_basis_section', &
routineP = moduleN//':'//routineN
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="<u>CP2K Basis Set Standard Format</u>"//newline// &
"<pre>"//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// &
"</pre>"//newline// &
"Source: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt")
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
CHARACTER(len=*), PARAMETER :: routineN = 'create_coord_section', &
routineP = moduleN//':'//routineN
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. "// &
" 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:"// &
"<p><tt>ATOMIC_KIND X Y Z MOLNAME</tt></p>"// &
"The <tt>MOLNAME</tt> is optional. If not provided the molecule name "// &
"is internally created. All other fields after <tt>MOLNAME</tt> 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
CHARACTER(len=*), PARAMETER :: routineN = 'create_shell_coord_section', &
routineP = moduleN//':'//routineN
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:"// &
"<p><tt>ATOMIC_KIND X Y Z ATOMIC_INDEX</tt></p>"// &
"The <tt>ATOMIC_INDEX</tt> 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
CHARACTER(len=*), PARAMETER :: routineN = 'create_core_coord_section', &
routineP = moduleN//':'//routineN
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", &
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 core particle coordinates in the format:"// &
"<p><tt>ATOMIC_KIND X Y Z ATOMIC_INDEX</tt></p>"// &
"The <tt>ATOMIC_INDEX</tt> refers to the atom the core 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_core_coord_section
! **************************************************************************************************
!> \brief Creates the QM/MM section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_kind_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_kind_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="KIND", &
description="The description of the kind of the atoms (mostly for QM)", &
n_keywords=19, n_subsections=1, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="The name of the kind described in this section.", &
usage="H", default_c_val="DEFAULT")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", &
description="The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)"// &
"Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are {ORB, AUX, RI_AUX, LRI, ...}. "// &
"Possible values for FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis."// &
"If a value for FORM is given, also TYPE has to be set explicitly.", &
usage="BASIS_SET [type] [form] DZVP", type_of_var=char_t, default_c_vals=(/" ", " ", " "/), &
citations=(/VandeVondele2005a, VandeVondele2007/), &
repeats=.TRUE., n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! old type basis set input keywords
! kept for backward compatibility
CALL keyword_create(keyword, __LOCATION__, name="AUX_BASIS_SET", &
variants=s2a("AUXILIARY_BASIS_SET", "AUX_BASIS"), &
description="DEPRECATED (use BASIS_SET): The auxiliary basis set (GTO type)", &
usage="AUX_BASIS_SET DZVP", default_c_val=" ", &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RI_AUX_BASIS_SET", &
variants=s2a("RI_MP2_BASIS_SET", "RI_RPA_BASIS_SET", "RI_AUX_BASIS"), &
description="DEPRECATED (use BASIS_SET): The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
usage="RI_AUX_BASIS_SET DZVP", default_c_val=" ", &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LRI_BASIS_SET", &
variants=s2a("LRI_BASIS"), &
description="DEPRECATED (use BASIS_SET): The local resolution of identity basis set (GTO type)", &
usage="", default_c_val=" ", &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="AUX_FIT_BASIS_SET", &
variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
description="DEPRECATED (use BASIS_SET): The auxiliary basis set (GTO type) for auxiliary density matrix method", &
usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
citations=(/Guidon2010/), &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! end of old basis set keywords
CALL keyword_create(keyword, __LOCATION__, name="ELEC_CONF", &
description="Specifies the electronic configuration used in construction the "// &
"atomic initial guess (see the pseudo potential file for the default values.", &
usage="ELEC_COND n_elec(s) n_elec(p) n_elec(d) ... ", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CORE_CORRECTION", &
description="Corrects the effective nuclear charge", &
usage="CORE_CORRECTION 1.0", n_var=1, &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAGNETIZATION", &
description="The magnetization used in the atomic initial guess. "// &
"Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
usage="MAGNETIZATION 0.5", n_var=1, &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
variants=(/"ELEMENT_SYMBOL"/), &
description="The element of the actual kind "// &
"(if not given it is inferred from the kind name)", &
usage="ELEMENT O", type_of_var=char_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MASS", &
variants=s2a("ATOMIC_MASS", "ATOMIC_WEIGHT", "WEIGHT"), &
description="The mass of the atom "// &
"(if negative or non present it is inferred from the element symbol)", &
usage="MASS 2.0", type_of_var=real_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
description="The name of the file where to find this kinds pseudopotential."// &
" Default file is specified in DFT section.", &
usage="POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
description="The type of this kinds pseudopotential.", &
usage="POTENTIAL_TYPE <TYPE>", default_c_val="", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL", &
variants=(/"POT"/), &
description="The type and name of the pseudopotential for the defined kind.", &
usage="POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=char_t, default_c_vals=(/" ", " "/), &
citations=(/Goedecker1996, Hartwigsen1998, Krack2005/), n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL_FILE_NAME", &
description="The name of the file where to find this kinds KG potential."// &
" Default file is specified in DFT section.", &
usage="KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val="-", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KG_POTENTIAL", &
variants=(/"KG_POT"/), &
description="The name of the non-additive atomic kinetic energy potential.", &
usage="KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val="NONE", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HARD_EXP_RADIUS", &
description="The region where the hard density is supposed to be confined"// &
"(GAPW)(in Bohr, default is 1.2 for H and 1.512 otherwise)", &
usage="HARD_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
description="Max radius for the basis functions used to"// &
" generate the local projectors in GAPW [Bohr]", &
usage="MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*bohr)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RHO0_EXP_RADIUS", &
description="the radius which defines the atomic region where "// &
"the hard compensation density is confined."// &
"should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals HARD_EXP_RADIUS)", &
usage="RHO_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LEBEDEV_GRID", &
description="The number of points for the angular part of "// &
"the local grid (GAPW)", &
usage="LEBEDEV_GRID 40", default_i_val=50)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RADIAL_GRID", &
description="The number of points for the radial part of "// &
"the local grid (GAPW)", &
usage="RADIAL_GRID 70", default_i_val=50)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MM_RADIUS", &
description="Defines the radius of the electrostatic multipole "// &
"of the atom in Fist. This radius applies to the charge, the "// &
"dipole and the quadrupole. When zero, the atom is treated as "// &
"a point multipole, otherwise it is treated as a Gaussian "// &
"charge distribution with the given radius: "// &
"p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
"a normalization constant. In the core-shell model, only the "// &
"shell is treated as a Gaussian and the core is always a point "// &
"charge.", &
usage="MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
unit_str="angstrom", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DFTB3_PARAM", &
description="The third order parameter (derivative of hardness) used in "// &
"diagonal DFTB3 correction.", &
usage="DFTB3_PARAM 0.2", default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LMAX_DFTB", &
description="The maximum l-quantum number of the DFTB basis for this kind.", &
usage="LMAX_DFTB 1", default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAO", &
description="The number of MAOs (Modified Atomic Orbitals) for this kind.", &
usage="MAO 4", default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Logicals
CALL keyword_create(keyword, __LOCATION__, name="SE_P_ORBITALS_ON_H", &
description="Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. "// &
" This keyword applies only when the KIND is specifying an Hydrogen element. In all "// &
" other cases is simply ignored. ", &
usage="SE_P_ORBITALS_ON_H", 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="GPW_TYPE", &
description="Force one type to be treated by the GPW scheme,"// &
" whatever are its primitives, even if the GAPW method is used", &
usage="GPW_TYPE", 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="GHOST", &
description="This keyword makes all atoms of this kind "// &
"ghost atoms, i.e. without pseudo or nuclear charge. "// &
"Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
"or to have a non-interacting particle with BASIS_SET NONE", &
usage="GHOST", &
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="FLOATING_BASIS_CENTER", &
description="This keyword makes all atoms of this kind "// &
"floating functions, i.e. without pseudo or nuclear charge"// &
"which are subject to a geometry optimization in the outer SCF.", &
usage="FLOATING_BASIS_CENTER", &
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="NO_OPTIMIZE", &
description="Skip optimization of this type (used in specific basis set or"// &
" potential optimization schemes", &
usage="NO_OPTIMIZE", &
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="PAO_BASIS_SIZE", &
description="The block size used for the polarized atomic orbital basis. "// &
"Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
"below one will disables the PAO method for the given atomic kind. "// &
"By default PAO is disbabled.", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_pao_potential_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_pao_descriptor_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_basis_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_potential_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_kgpot_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_dft_plus_u_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_bs_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_kind_section
! **************************************************************************************************
!> \brief Creates the PAO_POTENTIAL section
!> \param section the section to create
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE create_pao_potential_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword)
CALL section_create(section, __LOCATION__, name="PAO_POTENTIAL", repeats=.TRUE., &
description="Settings of the PAO potentials, which are atomic kind specific.")
CALL keyword_create(keyword, __LOCATION__, name="MAXL", &
description="Maximum angular moment of the potential "// &
"(must be an even number).", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Exponent of the Gaussian potential term.", &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
description="Weight of Gaussian potential term.", &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_PROJECTOR", &
description="Maximum angular moment of the potential's projectors. "// &
"Used only by the GTH parametrization", default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_pao_potential_section
! **************************************************************************************************
!> \brief Creates the PAO_DESCRIPTOR section
!> \param section the section to create
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE create_pao_descriptor_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword)
CALL section_create(section, __LOCATION__, name="PAO_DESCRIPTOR", repeats=.TRUE., &
description="Settings of the PAO descriptor, which are atomic kind specific.")
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Exponent of the Gaussian potential term.", &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCREENING", &
description="Exponent of the Gaussian screening.", &
default_r_val=0.2_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WEIGHT", &
description="Weight of Gaussian potential term.", &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_pao_descriptor_section
! **************************************************************************************************
!> \brief Create CP2K input section for BS method: imposing atomic orbital occupation
!> different from default in initialization of the density matrix
!> it works only with GUESS ATOMIC
!> \param section ...
!> \date 05.08.2009
!> \author MI
!> \version 1.0
! **************************************************************************************************
SUBROUTINE create_bs_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_bs_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, &
name="BS", &
description="Define the required atomic orbital occupation "// &
"assigned in initialization of the density matrix, by adding or "// &
"subtracting electrons from specific angular momentum channels. "// &
"It works only with GUESS ATOMIC.", &
n_keywords=0, &
n_subsections=2, &
repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, &
name="_SECTION_PARAMETERS_", &
description="controls the activation of the BS section", &
usage="&BS ON", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="ALPHA", description="alpha spin", &
n_keywords=3, &
n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, &
name="NEL", &
description="Orbital ccupation change per angular momentum quantum number. "// &
"In unrestricted calculations applied to spin alpha.", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=-1, &
usage="NEL 2")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="L", &
variants=(/"L"/), &
description="Angular momentum quantum number of the "// &
"orbitals whose occupation is changed", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=-1, &
usage="L 2")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="N", &
variants=(/"N"/), &
description="Principal quantum number of the "// &
"orbitals whose occupation is changed. "// &
"Default is the first not occupied", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=0, &
usage="N 2")
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="BETA", description="beta spin", &
n_keywords=3, &
n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, &
name="NEL", &
description="Orbital ccupation change per angular momentum quantum number. "// &
"Applied to spin beta and active only in unrestricted calculations.", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=-1, &
usage="NEL 2")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="L", &
description="Angular momentum quantum number of the "// &
"orbitals of beta spin whose occupation is changed. "// &
"Active only for unrestricted calculations", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=-1, &
usage="L 2")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="N", &
description="Principal quantum number of the "// &
"orbitals of beta spin whose occupation is changed. "// &
"Default is the first not occupied. "// &
"Active only for unrestricted calculations", &
repeats=.FALSE., &
n_var=-1, &
default_i_val=0, &
usage="N 2")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_bs_section
! **************************************************************************************************
!> \brief Create the topology section for FIST.. and the base is running running...
!> Contains all information regarding topology to be read in input file..
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_topology_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_topology_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TOPOLOGY", &
description="Section specifying information regarding how to handle the topology"// &
" for classical runs.", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, print_key)
! Logical
CALL keyword_create(keyword, __LOCATION__, name="USE_ELEMENT_AS_KIND", &
description="Kinds are generated according to the element name."// &
" Default=True for SE and TB methods.", &
usage="USE_ELEMENT_AS_KIND 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="CHARGE_OCCUP", &
variants=(/"CHARGE_O"/), &
description="Read MM charges from the OCCUP field of PDB file.", &
usage="CHARGE_OCCUP 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="CHARGE_BETA", &
variants=(/"CHARGE_B"/), &
description="Read MM charges from the BETA field of PDB file.", &
usage="CHARGE_BETA 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="CHARGE_EXTENDED", &
description="Read MM charges from the very last field of PDB file (starting from column 81)."// &
" No limitations of number of digits.", &
usage="CHARGE_EXTENDED 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="PARA_RES", &
description="For a protein, each residue is now considered a molecule", &
usage="PARA_RES 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="MOL_CHECK", &
description="Check molecules have the same number of atom and names.", &
usage="MOL_CHECK 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="USE_G96_VELOCITY", &
description="Use the velocities in the G96 coordinate files as the starting velocity", &
usage="USE_G96_VELOCITY logical", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Character
CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
variants=s2a("COORD_FILE"), &
description="Specifies the filename that contains coordinates.", &
usage="COORD_FILE_NAME <FILENAME>", type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_FORMAT", &
variants=s2a("COORDINATE"), &
description="Set up the way in which coordinates will be read.", &
usage="COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
enum_c_vals=s2a("OFF", "PDB", "XYZ", "G96", "CRD", "CIF", "XTL", "CP2K"), &
enum_i_vals=(/do_coord_off, do_coord_pdb, do_coord_xyz, do_coord_g96, do_coord_crd, &
do_coord_cif, do_coord_xtl, do_coord_cp2k/), &
enum_desc=s2a( &
"Coordinates read in the &COORD section of the input file", &
"Coordinates provided through a PDB file format", &
"Coordinates provided through an XYZ file format", &
"Coordinates provided through a GROMOS96 file format", &
"Coordinates provided through an AMBER file format", &
"Coordinates provided through a CIF (Crystallographic Information File) file format", &
"Coordinates provided through a XTL (MSI native) file format", &
"Read the coordinates in CP2K &COORD section format from an external file. "// &
"NOTE: This file will be overwritten with the latest coordinates."), &
default_i_val=do_coord_off)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_ATOMS", &
variants=s2a("NATOMS", "NATOM"), &
description="Optionally define the number of atoms read from an external file "// &
"(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
repeats=.FALSE., &
n_var=1, &
type_of_var=integer_t, &
default_i_val=-1, &
usage="NATOMS 768000")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL connectivity_framework(section, do_conn_generate)
CALL keyword_create(keyword, __LOCATION__, name="DISABLE_EXCLUSION_LISTS", &
description="Do not build any exclusion lists.", &
usage="DISABLE_EXCLUSION_LISTS", &
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="EXCLUDE_VDW", &
description="Specifies which kind of Van der Waals interaction to skip.", &
usage="EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
enum_i_vals=(/do_skip_11, do_skip_12, do_skip_13, do_skip_14/), &
default_i_val=do_skip_13)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_EI", &
description="Specifies which kind of Electrostatic interaction to skip.", &
usage="EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
enum_c_vals=s2a("1-1", "1-2", "1-3", "1-4"), &
enum_i_vals=(/do_skip_11, do_skip_12, do_skip_13, do_skip_14/), &
default_i_val=do_skip_13)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AUTOGEN_EXCLUDE_LISTS", &
description="When True, the exclude lists are solely based on"// &
" the bond data in the topology. The (minimal)"// &
" number of bonds between two atoms is used to"// &
" determine if the atom pair is added to an"// &
" exclusion list. When False, 1-2 exclusion is based"// &
" on bonds in the topology, 1-3 exclusion is based"// &
" on bonds and bends in the topology, 1-4 exclusion"// &
" is based on bonds, bends and dihedrals in the"// &
" topology. This implies that a missing dihedral in"// &
" the topology will cause the corresponding 1-4 pair"// &
" not to be in the exclusion list, in case 1-4"// &
" exclusion is requested for VDW or EI interactions.", &
usage="AUTOGEN_EXCLUDE_LISTS 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="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 coordinates specification. The same keyword "// &
"in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
"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="MEMORY_PROGRESSION_FACTOR", &
description="This keyword is quite technical and should normally not be changed by the user. It "// &
"affects the memory allocation during the construction of the topology. It does NOT affect the "// &
"memory used once the topology is built.", &
n_var=1, default_r_val=1.2_dp, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PDB", &
description="controls the dumping of the PDB at the starting geometry", &
print_level=debug_print_level, filename="dump")
CALL section_add_subsection(section, print_key)
CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
variants=(/"CHARGE_O"/), &
description="Write the MM charges to the OCCUP field of the PDB file", &
usage="CHARGE_OCCUP logical", &
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="CHARGE_BETA", &
variants=(/"CHARGE_B"/), &
description="Write the MM charges to the BETA field of the PDB file", &
usage="CHARGE_BETA logical", &
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="CHARGE_EXTENDED", &
description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
usage="CHARGE_EXTENDED logical", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "DUMP_PSF", &
description="controls the dumping of the PSF connectivity", &
print_level=debug_print_level, filename="dump")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
NULLIFY (subsection)
CALL create_exclude_list_section(subsection, "EXCLUDE_VDW_LIST")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_exclude_list_section(subsection, "EXCLUDE_EI_LIST")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_center_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_generate_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_molset_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_topology_section
! **************************************************************************************************
!> \brief Setup a list of fine exclusion elements
!> \param section the section to create
!> \param header ...
!> \author Teodoro Laino [tlaino] - 12.2009
! **************************************************************************************************
SUBROUTINE create_exclude_list_section(section, header)
TYPE(section_type), POINTER :: section
CHARACTER(LEN=*), INTENT(IN) :: header
CHARACTER(len=*), PARAMETER :: routineN = 'create_exclude_list_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword)
CALL section_create(section, __LOCATION__, TRIM(header), &
description="Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
"exclusion lists. If this section is not present the 1-2 exclusion is "// &
"applied to all bond kinds. When this section is present the 1-2 exclusion "// &
"is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
"interactions. ", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="BOND", &
description="Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
usage="BOND {KIND1} {KIND2}", type_of_var=char_t, &
n_var=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_exclude_list_section
! **************************************************************************************************
!> \brief Specify keywords used to center molecule in the box
!> \param section the section to create
!> \author Teodoro Laino [tlaino] - University of Zurich - 06.2009
! **************************************************************************************************
SUBROUTINE create_center_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_center_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword)
CALL section_create(section, __LOCATION__, "CENTER_COORDINATES", &
description="Allows centering the coordinates of the system in the box. "// &
"The centering point can be defined by the user.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Controls the activation of the centering method", &
usage="&CENTER_COORDINATES T", &
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="CENTER_POINT", &
description="Specify the point used for centering the coordinates. Default is to "// &
"center the system in cell/2. ", type_of_var=real_t, n_var=3, &
repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_center_section
! **************************************************************************************************
!> \brief Specify keywords used to setup several molecules with few connectivity files
!> \param section the section to create
!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
! **************************************************************************************************
SUBROUTINE create_molset_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_molset_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection, subsubsection
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword, subsection, subsubsection)
CALL section_create(section, __LOCATION__, name="MOL_SET", &
description="Specify the connectivity of a full system specifying the connectivity"// &
" of the fragments of the system.", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
! MOLECULES
CALL section_create(subsection, __LOCATION__, name="MOLECULE", &
description="Specify information about the connectivity of single molecules", &
n_keywords=2, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="NMOL", &
description="number of molecules ", &
usage="NMOL {integer}", default_i_val=1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL connectivity_framework(subsection, do_conn_psf)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! MERGE MOLECULES
CALL section_create(subsection, __LOCATION__, name="MERGE_MOLECULES", &
description="Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
" between the two or more molecules defined with independent connectivity.", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL section_create(subsubsection, __LOCATION__, name="bonds", &
description="Defines new bonds", n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Two integer indexes per line defining the new bond."// &
" Indexes must be relative to the full system and not to the single molecules", &
repeats=.TRUE., &
usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="angles", &
description="Defines new angles", n_keywords=2, n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Three integer indexes per line defining the new angle"// &
" Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
usage="{Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=3)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="torsions", &
description="Defines new torsions", n_keywords=2, n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Four integer indexes per line defining the new torsion"// &
" Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="impropers", &
description="Defines new impropers", n_keywords=2, n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Four integer indexes per line defining the new improper"// &
" Indexes must be relative to the full system and not to the single molecules", repeats=.TRUE., &
usage="{Integer} {Integer} {Integer} {Integer}", type_of_var=integer_t, n_var=4)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_molset_section
! **************************************************************************************************
!> \brief Specify keywords used to generate connectivity
!> \param section the section to create
!> \author Teodoro Laino [tlaino] - University of Zurich - 08.2008
! **************************************************************************************************
SUBROUTINE create_generate_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_generate_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword, subsection)
CALL section_create(section, __LOCATION__, name="GENERATE", &
description="Setup of keywords controlling the generation of the connectivity", &
n_keywords=2, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="REORDER", &
description="Reorder a list of atomic coordinates into order so it can be packed correctly.", &
usage="REORDER <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="CREATE_MOLECULES", &
description="Create molecules names and definition. Can be used to override the "// &
" molecules specifications of a possible input connectivity or to create molecules"// &
" specifications for file types as XYZ, missing of molecules definitions.", &
usage="CREATE_MOLECULES <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="BONDPARM", &
description="Used in conjunction with BONDPARM_FACTOR to "// &
"help determine wheather there is bonding "// &
"between two atoms based on a distance criteria. "// &
"Can use covalent radii information or VDW radii information", &
usage="BONDPARM (COVALENT||VDW)", &
enum_c_vals=s2a("COVALENT", "VDW"), &
enum_i_vals=(/do_bondparm_covalent, do_bondparm_vdw/), &
default_i_val=do_bondparm_covalent)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BONDPARM_FACTOR", &
description="Used in conjunction with BONDPARM to help "// &
"determine wheather there is bonding between "// &
"two atoms based on a distance criteria.", &
usage="bondparm_factor {real}", default_r_val=1.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MAX", &
description="Maximum distance to generate neighbor lists to build connectivity", &
usage="BONDLENGTH_MAX <real>", default_r_val=cp_unit_to_cp2k(value=3.0_dp, &
unit_str="angstrom"), unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BONDLENGTH_MIN", &
description="Minimum distance to generate neighbor lists to build connectivity", &
usage="BONDLENGTH_MIN <real>", default_r_val=cp_unit_to_cp2k(value=0.01_dp, &
unit_str="angstrom"), unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! BONDS
CALL section_create(subsection, __LOCATION__, name="BOND", &
description="Section used to add/remove bonds in the connectivity."// &
" Useful for systems with a complex connectivity, difficult to find out automatically.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="controls the activation of the bond", &
usage="&BOND (ADD|REMOVE)", &
enum_c_vals=s2a("ADD", "REMOVE"), &
enum_i_vals=(/do_add, do_remove/), &
default_i_val=do_add)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
description="Specifies two atomic index united by a covalent bond", &
usage="ATOMS {integer} {integer}", type_of_var=integer_t, n_var=2, &
repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! ANGLES
CALL section_create(subsection, __LOCATION__, name="ANGLE", &
description="Section used to add/remove angles in the connectivity."// &
" Useful for systems with a complex connectivity, difficult to find out automatically.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="controls the activation of the bond", &
usage="&ANGLE (ADD|REMOVE)", &
enum_c_vals=s2a("ADD", "REMOVE"), &
enum_i_vals=(/do_add, do_remove/), &
default_i_val=do_add)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
description="Specifies two atomic index united by a covalent bond", &
usage="ATOMS {integer} {integer} {integer} ", type_of_var=integer_t, n_var=3, &
repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! TORSIONS
CALL section_create(subsection, __LOCATION__, name="TORSION", &
description="Section used to add/remove torsion in the connectivity."// &
" Useful for systems with a complex connectivity, difficult to find out automatically.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="controls the activation of the bond", &
usage="&TORSION (ADD|REMOVE)", &
enum_c_vals=s2a("ADD", "REMOVE"), &
enum_i_vals=(/do_add, do_remove/), &
default_i_val=do_add)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
description="Specifies two atomic index united by a covalent bond", &
usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! IMPROPERS
CALL section_create(subsection, __LOCATION__, name="IMPROPER", &
description="Section used to add/remove improper in the connectivity."// &
" Useful for systems with a complex connectivity, difficult to find out automatically.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="controls the activation of the bond", &
usage="&IMPROPER (ADD|REMOVE)", &
enum_c_vals=s2a("ADD", "REMOVE"), &
enum_i_vals=(/do_add, do_remove/), &
default_i_val=do_add)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
description="Specifies two atomic index united by a covalent bond", &
usage="ATOMS {integer} {integer} {integer} {integer} ", type_of_var=integer_t, n_var=4, &
repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! ISOLATED ATOMS
CALL section_create(subsection, __LOCATION__, name="ISOLATED_ATOMS", &
description=" This section specifies the atoms that one considers isolated. Useful when present "// &
" ions in solution.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="LIST", &
description="Specifies a list of atomic indexes of the isolated ion", &
usage="LIST {integer}", type_of_var=integer_t, n_var=-1, &
repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! Neighbor lists keys and printing handling the construction of NL for the connectivity
CALL create_neighbor_lists_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_gen_print_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_generate_section
! **************************************************************************************************
!> \brief Create the print gen section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_gen_print_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_gen_print_section', &
routineP = moduleN//':'//routineN
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="print", &
description="Section of possible print options in GENERATE code.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
description="Activates the printing of the neighbor lists used"// &
" for generating the connectivity.", print_level=high_print_level, &
filename="", unit_str="angstrom")
CALL section_add_subsection(section, print_key)
CALL section_release(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 for connectivity.", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_gen_print_section
! **************************************************************************************************
!> \brief Specify keywords used to define connectivity
!> \param section the section to create
!> \param default ...
!> \author teo
! **************************************************************************************************
SUBROUTINE connectivity_framework(section, default)
TYPE(section_type), POINTER :: section
INTEGER, INTENT(IN) :: default
CHARACTER(len=*), PARAMETER :: routineN = 'connectivity_framework', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(ASSOCIATED(section))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_NAME", &
variants=(/"CONN_FILE"/), &
description="Specifies the filename that contains the molecular connectivity.", &
usage="CONN_FILE_NAME <FILENAME>", type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CONN_FILE_FORMAT", &
variants=(/"CONNECTIVITY"/), &
description="Ways to determine and generate a molecules. "// &
"Default is to use GENERATE", &
usage="CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
enum_c_vals=s2a("PSF", "UPSF", "MOL_SET", "GENERATE", "OFF", "G87", "G96", "AMBER", "USER"), &
enum_i_vals=(/do_conn_psf, &
do_conn_psf_u, &
do_conn_mol_set, &
do_conn_generate, &
do_conn_off, &
do_conn_g87, &
do_conn_g96, &
do_conn_amb7, &
do_conn_user/), &
enum_desc=s2a("Use a PSF file to determine the connectivity."// &
" (support standard CHARMM/XPLOR and EXT CHARMM)", &
"Read a PSF file in an unformatted way (useful for not so standard PSF).", &
"Use multiple PSF (for now...) files to generate the whole sytem.", &
"Use a simple distance criteria. (Look at keyword BONDPARM)", &
"Do not generate molecules. (e.g. for QS or ill defined systems)", &
"Use GROMOS G87 topology file.", &
"Use GROMOS G96 topology file.", &
"Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
"Allows the definition of molecules and residues based on the 5th and 6th column of "// &
"the COORD section. This option can be handy for the definition of molecules with QS "// &
"or to save memory in the case of very large systems (use PARA_RES off)."), &
default_i_val=default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE connectivity_framework
! **************************************************************************************************
!> \brief Create CP2K input section for the DFT+U method parameters
!> \param section ...
!> \date 01.11.2007
!> \author Matthias Krack (MK)
!> \version 1.0
! **************************************************************************************************
SUBROUTINE create_dft_plus_u_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_dft_plus_u_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, &
name="DFT_PLUS_U", &
description="Define the parameters for a DFT+U run", &
n_keywords=3, &
n_subsections=1, &
repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="_SECTION_PARAMETERS_", &
description="Controls the activation of the DFT+U section", &
usage="&DFT_PLUS_U ON", &
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="L", &
description="Angular momentum quantum number of the"// &
"orbitals to which the correction is applied", &
repeats=.FALSE., &
n_var=1, &
type_of_var=integer_t, &
default_i_val=-1, &
usage="L 2")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="U_MINUS_J", &
description="Effective parameter U(eff) = U - J", &
repeats=.FALSE., &
n_var=1, &
type_of_var=real_t, &
default_r_val=0.0_dp, &
unit_str="au_e", &
usage="U_MINUS_J [eV] 1.4")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="U_RAMPING", &
description="Increase the effective U parameter stepwise using the specified "// &
"increment until the target value given by U_MINUS_J is reached.", &
repeats=.FALSE., &
n_var=1, &
type_of_var=real_t, &
default_r_val=0.0_dp, &
unit_str="au_e", &
usage="U_RAMPING [eV] 0.1")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="EPS_U_RAMPING", &
description="Threshold value (SCF convergence) for incrementing the effective "// &
"U value when U ramping is active.", &
repeats=.FALSE., &
n_var=1, &
type_of_var=real_t, &
default_r_val=1.0E-5_dp, &
usage="EPS_U_RAMPING 1.0E-6")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="INIT_U_RAMPING_EACH_SCF", &
description="Set the initial U ramping value to zero before each wavefunction optimisation. "// &
"The default is to apply U ramping only for the initial wavefunction optimisation.", &
repeats=.FALSE., &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE., &
usage="INIT_U_RAMPING_EACH_SCF on")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, &
name="ENFORCE_OCCUPATION", &
description="Enforce and control a special (initial) orbital occupation. "// &
"Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
"It should only be used to prepare an initial configuration. An "// &
"inadequate parameter choice can easily inhibit SCF convergence.", &
n_keywords=5, &
n_subsections=0, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, &
name="_SECTION_PARAMETERS_", &
description="Controls the activation of the ENFORCE_OCCUPATION section", &
usage="&ENFORCE_OCCUPATION ON", &
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="NELEC", &
variants=(/"N_ELECTRONS"/), &
description="Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
repeats=.FALSE., &
n_var=-1, &
type_of_var=real_t, &
default_r_val=0.0_dp, &
usage="NELEC 5.0 4.0")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="ORBITALS", &
variants=(/"M"/), &
description="Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
"the range -L to L defining the M values of the spherical orbitals is expected.", &
repeats=.FALSE., &
n_var=-1, &
type_of_var=integer_t, &
default_i_val=0, &
usage="ORBITALS 0 +1 -1")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="EPS_SCF", &
description="The occupation constraint is enforced until this threshold value "// &
"for the SCF convergence criterion is reached", &
repeats=.FALSE., &
n_var=1, &
type_of_var=real_t, &
default_r_val=1.0E30_dp, &
usage="EPS_SCF 0.001")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="MAX_SCF", &
description="The occupation constraint is applied for this number of initial SCF iterations", &
repeats=.FALSE., &
n_var=1, &
type_of_var=integer_t, &
default_i_val=-1, &
usage="MAX_SCF 5")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="SMEAR", &
description="The occupation constraint is applied with smearing", &
repeats=.FALSE., &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE., &
usage="SMEAR ON")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_dft_plus_u_section
END MODULE input_cp2k_subsys
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