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