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
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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
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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:
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schrodinger.application.matsci.qexsd.qespresso.options.
set_ibrav_to_zero
(name, **kwargs)¶
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schrodinger.application.matsci.qexsd.qespresso.options.
get_system_eamp
(name, **kwargs)¶ Parameters: - name –
- kwargs –
Returns:
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schrodinger.application.matsci.qexsd.qespresso.options.
get_electrons_efield
(name, **kwargs)¶ Parameters: - name –
- kwargs –
Returns:
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schrodinger.application.matsci.qexsd.qespresso.options.
get_system_edir
(name, **kwargs)¶ Parameters: - name –
- kwargs –
Returns:
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schrodinger.application.matsci.qexsd.qespresso.options.
get_control_gdir
(name, **kwargs)¶ Parameters: - name –
- kwargs –
Returns:
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schrodinger.application.matsci.qexsd.qespresso.options.
get_cell_dofree
(name, **kwargs)¶ Parameters: - name –
- kwargs –
Returns:
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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
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schrodinger.application.matsci.qexsd.qespresso.options.
Ha2Ry
(name, **kwargs)¶
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schrodinger.application.matsci.qexsd.qespresso.options.
setOneAmassLine
(name, **kwargs)¶
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schrodinger.application.matsci.qexsd.qespresso.options.
set_lda_plus_u_flag
(name, **kwargs)¶
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schrodinger.application.matsci.qexsd.qespresso.options.
set_boolean_flag
(name, **kwargs)¶
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schrodinger.application.matsci.qexsd.qespresso.options.
set_what_td_calculation
(name, **kwargs)¶