schrodinger.application.matsci.qexsd.qespresso.options module¶
Conversion functions for Quantum Espresso input options.
Convert XML data for specie related options. Map single values, vectors and matrices. Skip 0 values for Hubbard parameters or negative values for starting_ns eigenvalues. Skip entire vector or matrix when
- Parameters
name – parameter name
kwargs –
- Returns
string
- schrodinger.application.matsci.qexsd.qespresso.options.get_starting_magnetization(name, **kwargs)[source]¶
Build starting magnetization vector from species data.
- Parameters
name – parameter name
kwargs –
- Returns
string
- schrodinger.application.matsci.qexsd.qespresso.options.get_system_nspin(name, **kwargs)[source]¶
Get the value for ‘nspin’ parameter of the SYSTEM namelist.
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.get_system_eamp(name, **kwargs)[source]¶
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.get_electrons_efield(name, **kwargs)[source]¶
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.get_system_edir(name, **kwargs)[source]¶
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.get_control_gdir(name, **kwargs)[source]¶
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.get_cell_dofree(name, **kwargs)[source]¶
- Parameters
name –
kwargs –
- Returns
- schrodinger.application.matsci.qexsd.qespresso.options.neb_set_system_nat(name, **kwargs)[source]¶
Extract SYSTEM[nat] from the first element of the list of atomic_structure :param name: Variable name :param kwargs: list of dictionaries each containing an atomic_structure element :return: list containin one string to be printed in system name list nat = nat_value