Procedures

Procedure	Location	Procedure Type	Description
add_coordination_number_derivs	dftd3_ncoord	Subroutine
app_driver	dftd3_app_driver	Subroutine
argument_list	dftd3_app_argument	Interface	Constructor for the argument list
ascii_atomic_radii	dftd3_output	Subroutine
ascii_atomic_references	dftd3_output	Subroutine
ascii_damping_param	dftd3_output	Subroutine
ascii_energy_atom	dftd3_output	Subroutine	Print atom-resolved dispersion energies
ascii_pairwise	dftd3_output	Subroutine
ascii_results	dftd3_output	Subroutine
ascii_system_properties	dftd3_output	Subroutine
blas_gemv	dftd3_blas	Interface	Performs one of the matrix-vector operations Read more…
check_error_api	dftd3_api	Function	Check error handle status
copy_c6	dftd3_reference	Subroutine
crossproduct	dftd3_cutoff	Subroutine
d3_gemv	dftd3_blas	Interface	Performs one of the matrix-vector operations Read more…
delete_error_api	dftd3_api	Subroutine	Delete error handle object
delete_model_api	dftd3_api	Subroutine	Delete dispersion model
delete_param_api	dftd3_api	Subroutine	Delete damping parameters
delete_structure_api	dftd3_api	Subroutine	Delete molecular structure data
get_arguments	dftd3_app_cli	Subroutine
get_atm_dispersion	dftd3_damping_atm	Subroutine	Evaluation of the dispersion energy expression
get_atm_dispersion_derivs	dftd3_damping_atm	Subroutine	Evaluation of the dispersion energy expression
get_atm_dispersion_energy	dftd3_damping_atm	Subroutine	Evaluation of the dispersion energy expression
get_atm_pairwise_dispersion	dftd3_damping_atm	Subroutine	Evaluation of the dispersion energy expression
get_c6	dftd3_reference	Function
get_coordination_number	dftd3_ncoord	Subroutine	Geometric fractional coordination number, supports exponential counting functions.
get_covalent_rad	dftd3_data_covrad	Interface	Covalent radii for DFT-D3 coordination number
get_dftd3_version	dftd3_version	Subroutine	Getter function to retrieve s-dftd3 version
get_dispersion	dftd3_disp	Interface	Calculate dispersion energy
get_dispersion2	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion2	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion2	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression
get_dispersion2	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression
get_dispersion3	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion3	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion3	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression
get_dispersion3	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_derivs	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_derivs	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_derivs	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_derivs	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_energy	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_energy	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_energy	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression
get_dispersion_energy	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression
get_error_api	dftd3_api	Subroutine	Get error message from error handle
get_lattice_points	dftd3_cutoff	Subroutine
get_method_id	dftd3_param	Function
get_mrational_damping	dftd3_param	Subroutine
get_mzero_damping	dftd3_param	Subroutine
get_normals	dftd3_cutoff	Subroutine
get_optimizedpower_damping	dftd3_param	Subroutine
get_pairwise_dispersion	dftd3_disp	Subroutine	Wrapper to handle the evaluation of pairwise representation of the dispersion energy
get_pairwise_dispersion2	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression projected on atomic pairs
get_pairwise_dispersion2	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression projected on atomic pairs
get_pairwise_dispersion2	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression projected on atomic pairs
get_pairwise_dispersion2	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression projected on atomic pairs
get_pairwise_dispersion3	dftd3_damping_mzero	Subroutine	Evaluation of the dispersion energy expression
get_pairwise_dispersion3	dftd3_damping_zero	Subroutine	Evaluation of the dispersion energy expression
get_pairwise_dispersion3	dftd3_damping_optimizedpower	Subroutine	Evaluation of the dispersion energy expression
get_pairwise_dispersion3	dftd3_damping_rational	Subroutine	Evaluation of the dispersion energy expression
get_r4r2_val	dftd3_data_r4r2	Interface	Get r4/r2 expectation value
get_rational_damping	dftd3_param	Subroutine
get_translations	dftd3_cutoff	Subroutine	generate a supercell based on a realspace cutoff, this subroutine
get_vdw_rad	dftd3_data_vdwrad	Interface
get_version_api	dftd3_api	Function	Obtain library version as major * 10000 + minor + 100 + patch
get_zero_damping	dftd3_param	Subroutine
handle_error	dftd3_main	Subroutine
header	dftd3_app_help	Subroutine
init_reference_c6	dftd3_reference	Subroutine
json_results	dftd3_output	Subroutine
len	dftd3_app_argument	Interface
load_mrational_damping_api	dftd3_api	Function	Load rational damping parameters from internal storage
load_mzero_damping_api	dftd3_api	Function	Load zero damping parameters from internal storage
load_optimizedpower_damping_api	dftd3_api	Function	Load optimized power damping parameters from internal storage
load_rational_damping_api	dftd3_api	Function	Load rational damping parameters from internal storage
load_zero_damping_api	dftd3_api	Function	Load zero damping parameters from internal storage
lowercase	dftd3_param	Function	Convert string to lower case
new_d3_model	dftd3_model	Subroutine	Create new dispersion model from molecular structure input
new_d3_model_api	dftd3_api	Function	Create new D3 dispersion model
new_error_api	dftd3_api	Function	Create new error handle object
new_mrational_damping_api	dftd3_api	Function	Create new rational damping parameters
new_mzero_damping	dftd3_damping_mzero	Subroutine	Create new modified zero damping model
new_mzero_damping_api	dftd3_api	Function	Create new zero damping parameters
new_optimizedpower_damping	dftd3_damping_optimizedpower	Subroutine	Create new optimized power damping model
new_optimizedpower_damping_api	dftd3_api	Function	Create new optimized power damping parameters
new_rational_damping	dftd3_damping_rational	Subroutine	Create new rational damping model
new_rational_damping_api	dftd3_api	Function	Create new rational damping parameters
new_structure_api	dftd3_api	Function	Create new molecular structure data (quantities in Bohr)
new_zero_damping	dftd3_damping_zero	Subroutine	Create new zero damping model
new_zero_damping_api	dftd3_api	Function	Create new zero damping parameters
print_c6	dftd3_reference	Subroutine
shift_back_abc	dftd3_utils	Function
tagged_result	dftd3_output	Subroutine
triple_scale	dftd3_damping_atm	Function	Logic exercise to distribute a triple energy to atomwise energies.
turbomole_gradient	dftd3_output	Subroutine
turbomole_gradlatt	dftd3_output	Subroutine
update_structure_api	dftd3_api	Subroutine	Update coordinates and lattice parameters (quantities in Bohr)
version	dftd3_app_help	Subroutine
wrap_to_central_cell	dftd3_utils	Subroutine