schrodinger.application.matsci.qeschema.qeschema.hdf5.charge module

schrodinger.application.matsci.qeschema.qeschema.hdf5.charge.read_charge_file_hdf5(filename)[source]

Reads a PW charge file in HDF5 format.

Parameters

filename – the name of the HDF5 file to read.

Returns

a dictionary describing the content of file keys=[nr, ngm_g, gamma_only, rhog_, MillerIndexes]

schrodinger.application.matsci.qeschema.qeschema.hdf5.charge.get_minus_indexes(g1, g2, g3)[source]

Used for getting the corresponding minus Miller Indexes. It is meant to be used for converting Gamma Trick grids and is defined only for the for i >=0, in the i =0 plan is defined only for j >=0 and when i=0 j=0 k must be >=0. Out of this domain returns None.

Parameters
  • g1 – rank 1 array containing first Miller Index

  • g2 – rank 1 array containing second Miller Index

  • g3 – rank 1 array containing third Miller Index

Returns

a rank 2 array with dimension (ngm/2,3) containing mirrored Miller indexes

schrodinger.application.matsci.qeschema.qeschema.hdf5.charge.get_charge_r(filename, nr=None)[source]

Reads a charge file written with QE in HDF5 format. nr = [nr1,nr2,nr3] (the dimensions of the charge k-points grid) are given as parameter (taken for the xml output file by the caller).

Notes: In the new format, the values of the charge in the reciprocal space are stored. Besides, only the values of the charge > cutoff are stored, together with the Miller indexes. Hence

schrodinger.application.matsci.qeschema.qeschema.hdf5.charge.write_charge(filename, charge, header)[source]

Write the charge or another quantity calculated by postqe into a text file filename.