schrodinger.application.matsci.qeschema.qeschema.options module

Conversion functions for Quantum Espresso input options.

schrodinger.application.matsci.qeschema.qeschema.options.get_specie_related_values(name, **kwargs)

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 – related input data

Returns

a list

schrodinger.application.matsci.qeschema.qeschema.options.get_starting_magnetization(name, **kwargs)

Build starting magnetization vector from species data.

schrodinger.application.matsci.qeschema.qeschema.options.get_system_nspin(name, **kwargs)

Get the value for ‘nspin’ parameter of the SYSTEM namelist.

schrodinger.application.matsci.qeschema.qeschema.options.set_ibrav_to_zero(name, **_kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_system_eamp(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_electrons_efield(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_system_edir(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_electric_potential_related(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_control_gdir(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.get_cell_dofree(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.neb_set_system_nat(name, **kwargs)

Extract SYSTEM[nat] from the first element of the list of atomic_structure

Parameters

• name – Variable name

• kwargs – list of dictionaries each containing an atomic_structure element

Returns

list containing one string to be printed in system name list nat = nat_value

schrodinger.application.matsci.qeschema.qeschema.options.ha2ry(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.set_one_amass_line(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.set_lda_plus_u_flag(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.set_boolean_flag(name, **kwargs)

schrodinger.application.matsci.qeschema.qeschema.options.set_what_td_calculation(name, **kwargs)