esta.general.get_configs_btw2strs
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Generate atomic configurations between initial and final atomic positions
get_atomic_configurations(N, atompositions, atompositions2)
¶
generate points between a set of two points in N-D space
Note: initial position in 'atompositions' and final positions in 'atompositions2' N : will give no. of images between these positions
mass_weighted_distance()
¶
find mass weighted distance between generalised coordinates
NOTE: from periodic import element atm = element('H') #element_mass("H" print e atm.mass a = element(label[k]) print a.mass
Note: use mendeleev from mendeleev import element element(label[i]).mass
get_poscar_images(N, poscar_obj, poscar_obj2)
¶
write a function that can generate poscar files, given - atomic positions in cartesian coordinates - lattice parameteres - types of atoms - atom symbols - atoms of each type