ccs_fit

Subpackages

Package Contents

Functions

ccs_build_db([mode, DFT_DB, DFTB_DB, file_list, ...])

ccs_export_sktable(CCS_params_file)

ccs_fetch([mode, DFT_DB, R_c, Ns, DFTB_DB, ...])

Function to read files and output structures.json

ccs_fit(filename)

Parses the input files and fits the reference data.

ccs_validate([mode, CCS_params, Ns, DFT_DB, CCS_DB, ...])

Function to verify database generation.

write_FF(CCS_params_file)

ccs_fit.ccs_build_db(mode=None, DFT_DB=None, DFTB_DB=None, file_list=None, greedy=False, greed_threshold=0.0001, overwrite=False, verbose=False)[source]
ccs_fit.ccs_export_sktable(CCS_params_file)
ccs_fit.ccs_fetch(mode=None, DFT_DB=None, R_c=6.0, Ns='all', DFTB_DB=None, charge_dict=None, include_forces=False, verbose=False)[source]

Function to read files and output structures.json

Input

modestring

To what target the spline should be fitted. Options are [CCS,CCS+Q,DFTB,PRUNED_CCS]

DFT_DBstring

optional: target database

R_cfloat

optional: Distance cut-off. Defaults to 6.0.

returns:

structures.json – Collection of structures in .json format.

rtype:

JSON file

Example

To be added.

ccs_fit.ccs_fit(filename)

Parses the input files and fits the reference data.

Parameters:

filename (str) – The input file (input.json).

ccs_fit.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)[source]

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.write_FF(CCS_params_file)[source]