Interfaces

Interfaces module

This module provides functions to import (export) matrices from (to) external programs.

Some interfaces are implemented as extensions of the package, e.g., the interface to AtomsBase. In order to use them, you need to import the corresponding packages:

using ElemCo
using AtomsBase, Unitful, UnitfulAtomic
using ElemCo.MSystems
geometry = ...
basis = ...
@ECinit
# Create a AtomsBase.FlexibleSystem object from a MSystem
fs = FlexibleSystem(EC.system)
# Create a MSystem object from a AtomsBase.FlexibleSystem object
ms = MSystem(fs, basis)

See also: MolproInterface

export_molden_orbitals(EC::ECInfo, filename::String)

Export the current orbitals to a Molden file.

import_matrix(EC::ECInfo, filename::String)

Import a matrix from an external program.

The type of the matrix is determined automatically.