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def get_element_d_pdos(e_num:int, f_name:str, x_lim:tuple, y_lim:tuple,
lb_loc:str = "upper right", lb_fontsize:str = "xx-large",
lb_borderpad:int = 0.3, lb_labelspacing:int = 0.3,
lb_handlelength:int = 1.8, lb_handletextpad:int = 0.6) -> None:
"""
Args:
e_num:int :in CONTCAR
lb_loc:str :xx-small, x-small, small, medium, large, x-large, xx-large
"""
from pymatgen.io.vasp.outputs import Vasprun
from pymatgen.electronic_structure.plotter import DosPlotter
from pymatgen.electronic_structure.core import Orbital
dos_vasprun = Vasprun("./vasprun.xml")
complete_dos = dos_vasprun.complete_dos
periodic_site = complete_dos.structure.sites[e_num]
pdos_dxy = complete_dos.get_site_orbital_dos(periodic_site, Orbital.dxy)
pdos_dyz = complete_dos.get_site_orbital_dos(periodic_site, Orbital.dyz)
pdos_dxz = complete_dos.get_site_orbital_dos(periodic_site, Orbital.dxz)
pdos_dz2 = complete_dos.get_site_orbital_dos(periodic_site, Orbital.dz2)
pdos_dx2_y2 = complete_dos.get_site_orbital_dos(periodic_site, Orbital.dx2)
plt_d = DosPlotter(stack=False)
plt_d.add_dos("dxy", pdos_dxy)
plt_d.add_dos("dyz", pdos_dyz)
plt_d.add_dos("dxz", pdos_dxz)
plt_d.add_dos("dz2", pdos_dz2)
plt_d.add_dos("dx2-y2", pdos_dx2_y2)
axes = plt_d.get_plot(xlim=x_lim, ylim=y_lim)
handles, labels = axes.get_legend_handles_labels()
unique_dict = {label: handle for handle, label in zip(handles, labels)}
unique_handles = list(unique_dict.values())
unique_labels = list(unique_dict.keys())
axes.legend(
unique_handles, unique_labels, loc = lb_loc, fontsize = lb_fontsize,
borderpad = lb_borderpad, labelspacing = lb_labelspacing,
handlelength = lb_handlelength, handletextpad = lb_handletextpad
)
fig = axes.get_figure()
fig.savefig(f_name, dpi = 300)
return
if __name__ == "__main__":
get_element_d_pdos(121, "Ru_d_pdos.png", (-2, 5), (-8.5, 8))
get_element_d_pdos(122, "La_d_pdos.png", (-10, 10), (-2.5, 3.5))
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