ccs_fit.scripts.ccs_validate

Module Contents

Functions

ccs_validate([mode, CCS_params, Ns, DFT_DB, CCS_DB, ...])	Function to verify database generation.
main()

ccs_fit.scripts.ccs_validate.ccs_validate(mode=None, CCS_params=None, Ns='all', DFT_DB='DFT.db', CCS_DB='CCS_validate.db', DFTB_DB=None, charge_dict=None, charge_scaling=False, include_forces=False, verbose=False)

Function to verify database generation.

Input

modestr

String describing which mode is used, supported modes are:

CCS: CCS_params_file(string) NumberOfSamples(int) DFT.db(string)”) CCS+Q: CCS_params_file(string) NumberOfSamples(int) DFT.db(string) charge_dict(string) charge_scaling(bool)”) DFTB: CCS_params_file(string) NumberOfSamples(int) DFT.db(string) DFTB.db(string)”)

rtype:

To be specified.

Example usage

ccs_validate MODE […]

ccs_fit.scripts.ccs_validate.main()