mbd Module

VdW method to use to calculate energy and gradients.

• mbd-rsscs: The MBD@rsSCS method.
• mbd-nl: The MBD-NL method.
• ts: The TS method.
• mbd: Generic MBD method (without any screening).

MPI communicator.

Only used when compiled with MPI. Leave as is to use the MPI_COMM_WORLD communicator.

Number of atoms per block in a BLACS grid.

Level of printing

If assigned, will be used for logging

Whether to calculate forces.

Whether to calculate gradients of energy w.r.t. vdW parameters

Whether to keep MBD eigenvalues.

Whether to evalulate the MBD energy as an RPA integral over frequency.

Whether to calculate individual RPA orders

Whether to rescale RPA eigenvalues as in 10.1021/acs.jctc.6b00925.

Number of imaginary frequency grid points.

Off-$\Gamma$ shift of the $k$-point grid in units of inter-$k$-point distance.

Whether to zero out negative eigenvalues.

XC functional for automatic setting of damping parameters.

TS damping parameter $d$.

Custom TS damping parameter $s_R$.

Leave as is to use a value based on the XC functional.

MBD damping parameter $a$.

Custom MBD damping parameter $\beta$.

Leave as is to use a value based on the XC functional.

Which free-atom reference vdW parameters to use for scaling.

• ts: Values from original TS method.
• tssurf: Values from the TS$^\text{surf}$ approach.

($N$) Atom types used for picking free-atom reference values.

($N\times3$, a.u.) Custom free-atom vdW paramters to use for scaling.

Columns contain static polarizabilities, C6 coefficients, and vdW radii.

($3\times N$, a.u.) Atomic coordinates.

($3\times 3$, a.u.) Lattice vectors in columns, unallocated if not periodic.

Number of $k$-points along reciprocal axes.

Parallelization scheme.

• auto: Pick based on system system size and number of $k$-points.
• kpoints: Parallelize over $k$-points.
• atoms: Parallelize over atom pairs.