plotools

plovasp.plotools

Set of routines for processing and outputting PLOs.

This is the main module containing routines responsible for checking the consistency of the input data, generation of projected localized orbitals (PLOs) out of raw VASP projectors, and outputting data required by DFTTools.

The first step of PLO processing is to select subsets of projectors corresponding to PLO groups. Each group contains a set of shells. Each projector shell is represented by an object ‘ProjectorShell’ that contains an array of projectors and information on the shell itself (orbital number, ions, etc.). ‘ProjectorShell’s are contained in both a list of shells (according to the original list as read from config-file) and in a ‘ProjectorGroup’ object, the latter also providing information about the energy window.

Order of operations:

• transform projectors (all bands) in each shell

• select transformed shell projectors for a given group within the window

• orthogonalize if necessary projectors within a group by performing the following operations for each k-point: * combine all projector shells into a single array * orthogonalize the array * distribute back the arrays assuming that the order is preserved

Functions

check_data_consistency(pars, el_struct)	Check the consistency of the VASP data.
ctrl_output(conf_pars, el_struct, ng)	Outputs a ctrl-file.
generate_plo(conf_pars, el_struct)	Parameters:
hk_output(conf_pars, el_struct, pgroups)	Outputs HK into text file.
issue_warning(message)	Issues a warning.
kpoints_output(basename, el_struct)	Outputs k-point data into a text file.
output_as_text(pars, el_struct, pshells, pgroups)	Output all information necessary for the converter as text files.
plo_output(conf_pars, el_struct, pshells, ...)	Outputs PLO groups into text files.