proteindf_tools.pdfparam_hdf5 module¶

class proteindf_tools.pdfparam_hdf5.PdfParam_H5(rhs=None)[source]¶

Bases: PdfParamObject

ProteinDF parameter object

>>> # usage
>>> pdfparam = PdfParam_H5()
>>> pdfparam.filepath = "test.h5"

>>> pdfparam = PdfParam_H5("test.h5")

property filepath¶

get_HOMO_level(run_type)[source]¶: Return the HOMO level. Note that it is 0-indexed.

get_TEs(h5grp=None)[source]¶

get_c_matrix(run_type, iteration, h5grp=None)[source]¶

get_density_matrix(run_type, iteration, h5grp=None)[source]¶

get_energy_level(run_type, iteration)[source]¶

get_f_matrix(run_type, iteration, h5grp=None)[source]¶

get_h2_matrix(h5grp=None)[source]¶

get_h_matrix(h5grp=None)[source]¶

get_occ_vector(run_type)[source]¶

get_pop_mulliken_atom(run_type, iteration)[source]¶

get_s_matrix(h5grp=None)[source]¶

load_model()[source]¶

open(filepath)[source]¶

save_TEs(TEs, h5grp=None)[source]¶

save_basic(run_type, h5_path)[source]¶

save_c_matrix(run_type, iteration, C, h5grp=None)[source]¶

save_debug(run_type, h5_path)[source]¶

save_density_matrix(run_type, iteration, P, h5grp=None)[source]¶

save_energy_level(run_type, iteration, energy_level)[source]¶

save_f_matrix(run_type, iteration, F, h5grp=None)[source]¶

save_full(run_type, h5_path)[source]¶

save_h2_matrix(h2, h5grp=None)[source]¶

save_h_matrix(h, h5grp=None)[source]¶

save_model()[source]¶

save_occ(run_type, occ)[source]¶

save_s_matrix(S, h5grp=None)[source]¶

save_standard(run_type, h5_path)[source]¶