Procedures

ProcedureLocationProcedure TypeDescription
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_gcp_param dftd3_output Subroutine
ascii_pairwise dftd3_output Subroutine
ascii_results dftd3_output Subroutine
ascii_system_properties dftd3_output Subroutine
author_name dftd3_citation Function

Create an author
check_error_api dftd3_api Function

Check error handle status
copy_c6 dftd3_reference Subroutine
crossproduct dftd3_cutoff Subroutine
delete_error_api dftd3_api Subroutine

Delete error handle object
delete_gcp_api dftd3_api Subroutine

Delete counter-poise parameter 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
format_bibtex dftd3_citation Subroutine

Format a citation as a BibTeX entry
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_citation dftd3_citation Function

Get citation data for a given DOI
get_coordination_number dftd3_ncoord Subroutine

Geometric fractional coordination number, supports exponential counting functions.
get_counterpoise_api dftd3_api Subroutine

Calculate dispersion
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_zero Subroutine

Evaluation of the dispersion energy expression
get_dispersion2 dftd3_damping_rational Subroutine

Evaluation of the dispersion energy expression
get_dispersion2 dftd3_damping_mzero Subroutine

Evaluation of the dispersion energy expression
get_dispersion2 dftd3_damping_optimizedpower Subroutine

Evaluation of the dispersion energy expression
get_dispersion3 dftd3_damping_zero Subroutine

Evaluation of the dispersion energy expression
get_dispersion3 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_optimizedpower 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_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_optimizedpower 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_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_optimizedpower Subroutine

Evaluation of the dispersion energy expression
get_error_api dftd3_api Subroutine

Get error message from error handle
get_gcp_param dftd3_gcp_param Subroutine
get_geometric_counterpoise dftd3_gcp Subroutine

Geometric counterpoise correction
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_zero 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_dispersion2 dftd3_damping_mzero 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_dispersion3 dftd3_damping_zero Subroutine

Evaluation of the dispersion energy expression
get_pairwise_dispersion3 dftd3_damping_rational Subroutine

Evaluation of the dispersion energy expression
get_pairwise_dispersion3 dftd3_damping_mzero Subroutine

Evaluation of the dispersion energy expression
get_pairwise_dispersion3 dftd3_damping_optimizedpower 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
is_citation_present dftd3_citation Function

Check if citation data is present
json_results dftd3_output Subroutine
len dftd3_app_argument Interface
load_gcp_param_api dftd3_api Function

Create new error handle object
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_citation dftd3_citation Function

Create a new citation
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
same_citation dftd3_citation Function

Check if two citations are the same
set_gcp_realspace_cutoff dftd3_api 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