oqp.utils.matrix

Matrix manipulation utilities

Classes

DispersionModel

Functions

`unpack_symmetric`(matrix_packed[, matrix_dim])
`pack_matrix`(matrix)
`orb_to_dens`(v, x)
`DampingParam`([method])

Module Contents

unpack_symmetric(matrix_packed, matrix_dim=None)

Convert symmetric packed matrix to full square format

pack_matrix(matrix)

Saving the lower triangular part of the matrix in a packed format,
which corresponds to the upper triangular part in Fortran notation.

orb_to_dens(v, x)

Compute density matrix from a set of orbitals and respective occupation numbers.
Compute the transformation: D = V * diag(X) * V^T
:param V  - matrix of orbitals:
:param X  - vector of occupation numbers:

:returns: D  - density matrix

class DispersionModel(atoms, coordinates)

natom

get_dispersion(model, grad)

DampingParam(method=None)