Procedures

Performs one of the matrix-vector operations

Check error handle status

Create new custom D4 dispersion model

Create new custom D4S dispersion model

Performs one of the matrix-vector operations

Delete error handle object

Delete dispersion model

Delete damping parameters

Delete molecular structure data

Derivative of the counting function w.r.t. the distance.

derivative of charge scaling function w.r.t. charge

Error function counting function for coordination number contributions.

Evaluation of the dispersion energy expression

Evaluation of the dispersion energy expression

Evaluation of the dispersion energy expression

Calculate atomic dispersion coefficients and their derivatives w.r.t. the coordination numbers and atomic partial charges.

Calculate atomic dispersion coefficients and their derivatives w.r.t. the coordination numbers and atomic partial charges.

Obtain charges from electronegativity equilibration model

Geometric fractional coordination number, supports error function counting.

Covalent radii for DFT-D3 coordination number

Get covalent radius for a given atomic number

Get covalent radius for a given element symbol

Getter function to retrieve dftd4 version

Wrapper to handle the evaluation of dispersion energy and derivatives

Evaluation of the dispersion energy expression

Evaluation of the dispersion energy expression

Calculate dispersion

Evaluation of the dispersion energy expression

Evaluation of the dispersion energy expression

Evaluate hessian matrix by numerical differention

Get effective nuclear charge for a given atomic number

Get effective nuclear charge for a given element symbol

Get electronegativity for a given atomic number

Get electronegativity for a given element symbol

Get error message from error handle

Get the unique identifier for most functionals, returns none if the functional was not known at the time I implemented this mapping

Collect all supported functionals

Get chemical hardness for a given atomic number

Get chemical hardness for a given element symbol

Create lattice points within a given cutoff

Generate lattice points from repeatitions

Get number of references for a given atomic number

Get number of references for a given element symbol

Calculate hessian numerically

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

Evaluation of the dispersion energy expression projected on atomic pairs

Evaluation of the dispersion energy expression

Calculate pairwise representation of dispersion energy

Calculate atomic polarizibilities and their derivatives w.r.t. the coordination numbers and atomic partial charges.

Calculate atomic polarizibilities and their derivatives w.r.t. the coordination numbers and atomic partial charges.

Wrapper to handle the evaluation of properties related to this dispersion model

Calculate dispersion

Get r4/r2 expectation value

Get r4/r2 expectation value for a given atomic number

Get r4/r2 expectation value for a given element symbol

Retrieve rational damping parameters from functional name or ID

Retrieve rational damping parameters from functional ID

Retrieve rational damping parameters from functional name

Generate a supercell based on a realspace cutoff, this subroutine doesn’t know anything about the convergence behaviour of the associated property.

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

Get pairwise CN weighting factors

Get pairwise CN weighting factor for a given atomic number pair

Get pairwise CN weighting factor for a given element symbol pair

reads a line from unit into an allocatable character

Check whether we are dealing with an exceptional value, NaN or Inf

Load rational damping parameters from internal storage

Convert string to lower case

Create new D4 dispersion model from molecular structure input

Create new D4 dispersion model

Create new dispersion model from molecular structure input without checking for supported elements (old/compatibility version)

Create new D4 dispersion model from molecular structure input

Create new D4 dispersion model from molecular structure input

Create new D4S dispersion model

Create new dispersion model from molecular structure input without checking for supported elements (old/compatibility version)

Create new D4S dispersion model from molecular structure input

Create new error handle object

Create a new group of functional names

Create new rational damping parameters

Create new molecular structure data (quantities in Bohr)

Set the reference polarizibility for an atomic number

Set the reference polarizibility for an element symbol

Set the reference polarizibility for an atomic number

Set the reference polarizibility for an element symbol

Set the reference coordination numbers for an atomic number

Set the reference coordination numbers for an element symbol

Set the number of gaussian weights for an atomic number

Set the number of gaussian weights for an element symbol

Set the reference partial charges for an atomic number

Set the reference partial charges for an element symbol

Set the reference partial charges for an atomic number

Set the reference partial charges for an element symbol

numerical Casimir–Polder integration

Logic exercise to distribute a triple energy to atomwise energies.

Logic exercise to distribute a triple energy to atomwise energies.

Update coordinates and lattice parameters (quantities in Bohr)

Cold fusion check

Calculate the weights of the reference system and the derivatives w.r.t. coordination number for later use.

Calculate the weights of the reference system and the derivatives w.r.t. coordination number for later use.

charge scaling function

charge scaling function