Working with the DFTB parameter types. More...
Functions | |
| subroutine, public | allocate_dftb_atom_param (dftb_parameter, error) |
| subroutine, public | deallocate_dftb_atom_param (dftb_parameter, error) |
| subroutine, public | get_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, error) |
| subroutine, public | set_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, error) |
| subroutine, public | write_dftb_atom_param (dftb_parameter, subsys_section, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_dftb_utils' |
Detailed Description
Working with the DFTB parameter types.
Function Documentation
| subroutine,public qs_dftb_utils::allocate_dftb_atom_param | ( | TYPE(qs_dftb_atom_type),pointer | dftb_parameter, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 38 of file qs_dftb_utils.f90.
References CPPostcondition, and deallocate_dftb_atom_param().
Referenced by qs_dftb_parameters::qs_dftb_param_init().
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| subroutine,public qs_dftb_utils::deallocate_dftb_atom_param | ( | TYPE(qs_dftb_atom_type),pointer | dftb_parameter, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 73 of file qs_dftb_utils.f90.
References CPPostcondition.
Referenced by allocate_dftb_atom_param(), and atomic_kind_types::deallocate_atomic_kind_set().
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| subroutine,public qs_dftb_utils::get_dftb_atom_param | ( | TYPE(qs_dftb_atom_type),pointer | dftb_parameter, |
| CHARACTER(LEN=default_string_length),intent(out),optional | name, | ||
| CHARACTER(LEN=default_string_length),intent(out),optional | typ, | ||
| LOGICAL,intent(out),optional | defined, | ||
| INTEGER,intent(out),optional | z, | ||
| REAL(KIND=dp),intent(out),optional | zeff, | ||
| INTEGER,intent(out),optional | natorb, | ||
| INTEGER,intent(out),optional | lmax, | ||
| REAL(KIND=dp),dimension(0:3),optional | skself, | ||
| REAL(KIND=dp),dimension(0:3),optional | occupation, | ||
| REAL(KIND=dp),dimension(0:3),optional | eta, | ||
| REAL(KIND=dp),optional | energy, | ||
| REAL(KIND=dp),optional | cutoff, | ||
| REAL(KIND=dp),optional | xi, | ||
| REAL(KIND=dp),optional | di, | ||
| REAL(KIND=dp),optional | rcdisp, | ||
| TYPE(cp_error_type),intent(inout),optional | error | ||
| ) |
Definition at line 91 of file qs_dftb_utils.f90.
References error.
Referenced by qs_neighbor_lists::atom2d_build(), qs_dftb_coulomb::build_dftb_coulomb(), qs_dftb_matrices::build_dftb_ks_matrix(), qs_dftb_matrices::build_dftb_matrices(), qs_neighbor_lists::build_qs_neighbor_lists(), qs_dftb_dispersion::calculate_dftb_dispersion(), qs_initial_guess::calculate_mopac_dm(), qs_mo_types::read_mos_restart_low(), qs_scf_post_dftb::scf_post_calculation_dftb(), write_dftb_atom_param(), qs_mo_types::write_mo_set_low(), and qs_mo_types::write_mo_set_to_output_unit().
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| subroutine,public qs_dftb_utils::set_dftb_atom_param | ( | TYPE(qs_dftb_atom_type),pointer | dftb_parameter, |
| CHARACTER(LEN=default_string_length),intent(in),optional | name, | ||
| CHARACTER(LEN=default_string_length),intent(in),optional | typ, | ||
| LOGICAL,intent(in),optional | defined, | ||
| INTEGER,intent(in),optional | z, | ||
| REAL(KIND=dp),intent(in),optional | zeff, | ||
| INTEGER,intent(in),optional | natorb, | ||
| INTEGER,intent(in),optional | lmax, | ||
| REAL(KIND=dp),dimension(0:3),optional | skself, | ||
| REAL(KIND=dp),dimension(0:3),optional | occupation, | ||
| REAL(KIND=dp),dimension(0:3),optional | eta, | ||
| REAL(KIND=dp),optional | energy, | ||
| REAL(KIND=dp),optional | cutoff, | ||
| REAL(KIND=dp),optional | xi, | ||
| REAL(KIND=dp),optional | di, | ||
| REAL(KIND=dp),optional | rcdisp, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 132 of file qs_dftb_utils.f90.
References error.
| subroutine,public qs_dftb_utils::write_dftb_atom_param | ( | TYPE(qs_dftb_atom_type),pointer | dftb_parameter, |
| TYPE(section_vals_type),pointer | subsys_section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 172 of file qs_dftb_utils.f90.
References cp_output_handling::cp_p_file, and get_dftb_atom_param().
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_dftb_utils::moduleN = 'qs_dftb_utils' |
Definition at line 27 of file qs_dftb_utils.f90.
