siman.chg package¶
Submodules¶
siman.chg.chg_func module¶
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siman.chg.chg_func.cal_chg_diff(cl1, cl2, cl3=None, wcell=0, chg='CHGCAR')[source]¶ 1. Calculate differences of charge densities Works on local computer wcell = 0 or 1 - which cell to use to show atom (cl1 or cl2) chg (str) - which file to use
- CHGCAR - the name as outcar
- if not exist CHG is used
PARCHG - partial charge, the name without any additions
TO DO: instead of paths to files, work with objects if cl3 is None
d = d(cl1) - d(cl2)- else
- d = d(cl1) - [d(cl2)+d(cl3)]
d is calculated on server
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siman.chg.chg_func.cal_chg_diff_files(chg_file1, chg_file2, cl3=None, wcell=0, chg='CHGCAR')[source]¶ 1. Calculate differences of charge densities Works on local computer wcell = 0 or 1 - which cell to use to show atom (cl1 or cl2) chg (str) - which file to use
- CHGCAR - the name as outcar
- if not exist CHG is used
PARCHG - partial charge, the name without any additions
TO DO: instead of paths to files, work with objects if cl3 is None
d = d(cl1) - d(cl2)- else
- d = d(cl1) - [d(cl2)+d(cl3)]
d is calculated on server
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siman.chg.chg_func.chg_at_point(chgfile, xred1)[source]¶ Return the the value of charge density at coordinate xred1; Actually it provides charge density for the closest grid point Most probably the units are (el/A^3)
chgfile - full path to the file with charge density xred1 - reduced coordinate;
RETURN: Charge density at given point
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siman.chg.chg_func.chg_at_z_direct(cl, k_p=20, plot=None, filetype='CHGCAR')[source]¶ Return the the value of charge density or electrostatic potential along z direction of slab;
chgfile - full path to the file with charge density cl - Calculation() with slab structure; it is needed for the definition of the correct coordinates of points in a structure in which will be calculated of el/stat pot
RETURN: List of z-coordinates and respective average value of electrostatic pot in the z slice.
siman.chg.vasputil_chgarith_module module¶
Simple arithmetic operations (+,-,*,/) on CHG/CHGCAR files