ONETEP Wrapper¶
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class
esteem.wrappers.onetep.
OnetepWrapper
[source]¶ Sets up and runs the ONETEP Calculator (via ASE) for DFT and TDDFT calculations
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setup
(nprocs=None, mthreads=None, onetep_cmd=None, mpirun=None, set_pseudo_path=None, set_pseudo_suffix=None)[source]¶ Sets up the internal variables of the OnetepWrapper Class
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singlepoint
(model, label, calc_params, solvent=None, charge=0, forces=False, restart=False, readonly=False, writeonly=False, calconly=False)[source]¶ Runs a singlepoint calculation with the ONETEP ASE calculator
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geom_opt
(model_opt, label, calc_params, driver_tol='default', solvent=None, charge=0, readonly=False, writeonly=False, calconly=False)[source]¶ Runs a Geometry Optimisation calculation with the ONETEP ASE calculator
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excitations
(model, label, calc_params={}, nroots=1, solvent=None, charge=0, writeonly=False, readonly=False, continuation=False, cleanup=False, plot_homo=None, plot_lumo=None, plot_trans_den=None)[source]¶ Calculates TDDFT excitations with the ONETEP ASE calculator
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path
= <module 'posixpath' (frozen)>¶
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