esta.vaspBag.postproc.planarAverage package
Contents
esta.vaspBag.postproc.planarAverage package#
Subpackages#
Submodules#
esta.vaspBag.postproc.planarAverage.grid_data_reading module#
esta.vaspBag.postproc.planarAverage.grid_data_reading_ module#
- esta.vaspBag.postproc.planarAverage.grid_data_reading_.grid_data_read(file_location_with_name)#
data reading over a 3D/2D/1D grid in the format of CHGCAR/CHG file of vasp
See the CHG/CHGCAR file in the current directory
FORMAT: example of BiCuTeo——————————————————————
- BiCuTeO
- 1.00000000000000
4.057950 0.000000 0.000000 0.000000 4.057950 0.000000 0.000000 0.000000 9.661035
- Bi Cu Te O
2 2 2 2
- Direct
0.250000 0.250000 0.126886 0.750000 0.750000 0.873114 0.750000 0.250000 0.500000 0.250000 0.750000 0.500000 0.250000 0.250000 0.679141 0.750000 0.750000 0.320859 0.750000 0.250000 0.000000 0.250000 0.750000 0.000000
56 56 140
0.18889588828E+02 0.19217555305E+02 0.20196742255E+02 0.21814902925E+02 0.24044802646E+02 0.26841815535E+02 0.30131018674E+02 0.33805578097E+02 0.37709638956E+02 0.41646119069E+02 0.45387137320E+02 0.48665992089E+02 0.51228125474E+02 0.52861127779E+02 0.53422658702E+02 0.52861133231E+02 0.51228136024E+02 0.48666007074E+02 0.45387155865E+02 0.41646140190E+02
date: May 2018
esta.vaspBag.postproc.planarAverage.input_data module#
esta.vaspBag.postproc.planarAverage.planar_average module#
esta.vaspBag.postproc.planarAverage.planar_average_ module#
Planar average of 3D function
- esta.vaspBag.postproc.planarAverage.planar_average_.planar_average_3D(filename, data_array, A1, A2, A3, indx_direction)#
- Parameters
filename – from which to read chargefile/potfile/or 3D function
data_array – input 3D data
A1 – input lattice vectors
A2 – input lattice vectors
A3 – input lattice vectors