esta.general.get_configs
¶
get_atomic_configurations(N, atompositions, atompositions2)
¶
generate points between a set of two points in N-D space using simple linear interpolation
Parameters:
N: integer no. of images between two points atomspositions: array initial pt in N-Dimension space atomspositions2: array final pt or atomic positiion in N-Dimension space
Returns:
configurations: array of rank 3 atomic positions generated using linear interpolation total_no_of_images: integer no. of images
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)
¶
generate poscar files, given atomic positions in cartesian coordinates,lattice parameteres types of atoms, atom symbols, atoms of each type