BigDFT package

Subpackages

Such subpackage contains scripts that can be used with the code

Module contents

BigDFT.InputActions

Actions to define on the Input parameters.

This module defines some of the most common actions that a BigDFT user might like to perform on the input file. Such module therefore set some of the keys of the input dictionary to the values needed to perform the operations. Users might also inspire to the actions performed in order to customize the runs in a different way. All the functions of this module have as first argument inp, the dictionary of the input parameters.

Many other actions are available in BigDFT code. This module only regroups the most common. Any of these functionalities might be removed from the input file by the remove() function.

Note

Any of the action of this module, including the remove() function, can be also applied to an instance of the BigDFT.Inputfiles.Inputfile class, by removing the first argument (inp). This adds extra flexibility as the same method may be used to a dictionary instance or to a BigDFT input files. See the example Example.

Note

Each of the actions here must have default value for the arguments (except the input dictionary inp). This is needed for a good behaviour of the function remove.

remove
set_xc
set_hgrid
set_rmult
set_atomic_positions
set_mesh_sizes
optimize_geometry
spin_polarize
charge
charge_and_polarize
set_symmetry
apply_electric_field
set_random_inputguess
write_orbitals_on_disk
read_orbitals_from_disk
write_density_on_disk
calculate_dipole
use_gpu_acceleration
change_data_directory
connect_run_data
add_empty_SCF_orbitals
extract_virtual_states
set_electronic_temperature
calculate_tddft_coupling_matrix