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)

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)

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

Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.options.set_ibrav_to_zero(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.options.get_system_eamp(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.options.get_electrons_efield(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.options.get_system_edir(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.options.get_control_gdir(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.options.get_cell_dofree(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

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

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

schrodinger.application.matsci.qexsd.qespresso.options.Ha2Ry(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.options.setOneAmassLine(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.options.set_lda_plus_u_flag(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.options.set_boolean_flag(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.options.set_what_td_calculation(name, **kwargs)