Procedures

Contract the derivative of the coordination number with the derivative of the energy with respect to the coordination number.

Add the second derivative of the exponential coordination number contracted with the derivative of the energy w.r.t. the coordination number.

Constructor for the argument list

Print atom-resolved dispersion energies

Create an author

Check error handle status

Delete error handle object

Delete counter-poise parameter handle object

Delete dispersion model

Delete damping parameters

Delete molecular structure data

Query an optional feature by name at runtime, unknown features are not available

Transform along all three directions, isign selects forward (-1) or backward (+1)

Format a citation as a BibTeX entry

Evaluation of the dispersion energy expression

Analytical second derivatives of the three-body dispersion energy.

Evaluation of the dispersion energy expression

Get citation data for a given DOI

Wrapper for geometric fractional coordination number with standard exponential counting function.

Calculate dispersion

Calculate the analytical hessian of the counter-poise energy

Calculate the geometric counterpoise correction distributed over a communicator

Load CSO (C6-Scaled Only) damping parameters from internal storage

Getter function to retrieve s-dftd3 version

Calculate dispersion energy

Two-body contribution to the analytical Hessian.

Calculate dispersion

Evaluate the two-body dispersion energy by summation over the reciprocal lattice

Calculate the analytical hessian of the dispersion energy

Calculate dispersion energy distributed over an MPI communicator

Evaluate the two-body dispersion energy on a particle mesh

Get error message from error handle

Fourier transform of a single term and its derivative w.r.t. the wave number

Geometric counterpoise correction

Analytical second derivatives of the geometric counterpoise correction with respect to the Cartesian coordinates

Determine rank and size of a communicator

Wrapper to handle the evaluation of pairwise representation of the dispersion energy

Calculate pairwise representation of dispersion energy

Geometric fractional coordination number with a partitioned pair loop.

Value of the damped pair potential at vanishing distance

Get r4/r2 expectation value

Realspace cutoffs reproducing the two-body dispersion energy within a requested accuracy per atom.

Wave number beyond which the term is damped below the requested tolerance

Number of mesh points resolving the requested reciprocal space cutoff

Obtain library version as major * 10000 + minor * 100 + patch

Load Z damping parameters from internal storage

Query whether an optional feature is available in this build, currently only “mpi” is defined

Check if citation data is present

Check whether the closed form of the Fourier transform is applicable

Load CSO damping parameters from internal storage

Create new error handle object

Load rational damping parameters from internal storage

Load zero damping parameters from internal storage

Load optimized power damping parameters from internal storage

Load rational damping parameters from internal storage

Load Z damping parameters from internal storage

Load zero damping parameters from internal storage

Sum a real quantity over all ranks of a communicator, in place

Create a new citation

Create new CSO damping model

Create new CSO damping parameters

Create new dispersion model from molecular structure input

Create new D3 dispersion model

Create new error handle object

Tabulate the roots of unity for transforms on the given mesh

Decompose the reference C6 coefficients into a separable expansion.

Create the work partition of the calling rank in a communicator

Create new rational damping parameters

Create new modified zero damping model

Create new zero damping parameters

Create new optimized power damping model

Create new optimized power damping parameters

Create new rational damping model

Create new rational damping parameters

Create new molecular structure data (quantities in Bohr)

Create a work partition

Create new Z damping model

Create new Z damping parameters

Create new zero damping model

Create new zero damping parameters

Whether this part owns a one-dimensional unit of work

Whether this part owns a symmetry-reduced atom pair

Check if two citations are the same

Distribute the counter-poise correction over an MPI communicator.

Assign an externally managed part of the interaction loops to these parameters.

Evaluate the two-body dispersion energy by Ewald summation.

Distribute the interaction loops of this model over an MPI communicator.

Set realspace cutoffs

Assign an externally managed part of the interaction loops to this model.

Smooth polynomial switch for realspace cutoffs

Smooth switching function and its first two derivatives with respect to the squared distance, as required for the Hessian

Eigendecomposition of a dense symmetric matrix by cyclic Jacobi rotations.

Update coordinates and lattice parameters (quantities in Bohr)

Smallest supported mesh size not below the requested number of points