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# flake8: noqa
# this returns a look up dict for the orbital name -> col number in the
# DOSCAR file based on the number of columns found
PDOS_orbital_names_and_DOSCAR_column = {
4 : {'s': 1, 'p': 2, 'd': 3},
5 : {'s': 1, 'p': 2, 'd': 3, 'f': 4},
7 : {'s+': 1, 's-up': 1, 's-': 2, 's-down': 2,
'p+': 3, 'p-up': 3, 'p-': 4, 'p-down': 4,
'd+': 5, 'd-up': 5, 'd-': 6, 'd-down': 6},
9 : {
's+': 1,
's-up': 1,
's-': 2,
's-down': 2,
'p+': 3,
'p-up': 3,
'p-': 4,
'p-down': 4,
'd+': 5,
'd-up': 5,
'd-': 6,
'd-down': 6,
'f+': 7,
'f-up': 7,
'f-': 8,
'f-down': 8},
10 : {'s': 1, 'py': 2, 'pz': 3, 'px': 4,
'dxy': 5, 'dyz': 6, 'dz2': 7, 'dxz': 8,
'dx2': 9},
19 : {'s+': 1, 's-up': 1, 's-': 2, 's-down': 2,
'py+': 3, 'py-up': 3, 'py-': 4, 'py-down': 4,
'pz+': 5, 'pz-up': 5, 'pz-': 6, 'pz-down': 6,
'px+': 7, 'px-up': 7, 'px-': 8, 'px-down': 8,
'dxy+': 9, 'dxy-up': 9, 'dxy-': 10, 'dxy-down': 10,
'dyz+': 11, 'dyz-up': 11, 'dyz-': 12, 'dyz-down': 12,
'dz2+': 13, 'dz2-up': 13, 'dz2-': 14, 'dz2-down': 14,
'dxz+': 15, 'dxz-up': 15, 'dxz-': 16, 'dxz-down': 16,
'dx2+': 17, 'dx2-up': 17, 'dx2-': 18, 'dx2-down': 18},
17 : {
's': 1,
'py': 2,
'pz': 3,
'px': 4,
'dxy': 5,
'dyz': 6,
'dz2': 7,
'dxz': 8,
'dx2': 9,
'fy(3x2-y2)': 10,
'fxyz': 11,
'fyz2': 12,
'fz3': 13,
'fxz2': 14,
'fz(x2-y2)': 15,
'fx(x2-3y2)': 16},
19 : {
's+': 1,
's-up': 1,
's-': 2,
's-down': 2,
'py+': 3,
'py-up': 3,
'py-': 4,
'py-down': 4,
'pz+': 5,
'pz-up': 5,
'pz-': 6,
'pz-down': 6,
'px+': 7,
'px-up': 7,
'px-': 8,
'px-down': 8,
'dxy+': 9,
'dxy-up': 9,
'dxy-': 10,
'dxy-down': 10,
'dyz+': 11,
'dyz-up': 11,
'dyz-': 12,
'dyz-down': 12,
'dz2+': 13,
'dz2-up': 13,
'dz2-': 14,
'dz2-down': 14,
'dxz+': 15,
'dxz-up': 15,
'dxz-': 16,
'dxz-down': 16,
'dx2+': 17,
'dx2-up': 17,
'dx2-': 18,
'dx2-down': 18},
# this is Non-collinear. -x, -y, -z are magnetic moment
# vasp reports totals for each orbital first
37 : {
's' : 1,
's-x' : 2,
's-y' : 3,
's-z' : 4,
'py' : 5,
'py-x' : 6,
'py-y' : 7,
'py-z' : 8,
'pz' : 9,
'pz-x' : 10,
'pz-y' : 11,
'pz-z' : 12,
'px' : 13,
'px-x' : 14,
'px-y' : 15,
'px-z' : 16,
'dxy' : 17,
'dxy-x': 18,
'dxy-y': 19,
'dxy-z': 20,
'dyz' : 21,
'dyz-x': 22,
'dyz-y': 23,
'dyz-z': 24,
'dz2' : 25,
'dz2-x': 26,
'dz2-y': 27,
'dz2-z': 28,
'dxz' : 29,
'dxz-x': 30,
'dxz-y': 31,
'dxz-z': 32,
'dx2' : 33,
'dx2-x': 34,
'dx2-y': 35,
'dx2-z': 36},
33 : {
's+': 1,
's-up': 1,
's-': 2,
's-down': 2,
'py+': 3,
'py-up': 3,
'py-': 4,
'py-down': 4,
'pz+': 5,
'pz-up': 5,
'pz-': 6,
'pz-down': 6,
'px+': 7,
'px-up': 7,
'px-': 8,
'px-down': 8,
'dxy+': 9,
'dxy-up': 9,
'dxy-': 10,
'dxy-down': 10,
'dyz+': 11,
'dyz-up': 11,
'dyz-': 12,
'dyz-down': 12,
'dz2+': 13,
'dz2-up': 13,
'dz2-': 14,
'dz2-down': 14,
'dxz+': 15,
'dxz-up': 15,
'dxz-': 16,
'dxz-down': 16,
'dx2+': 17,
'dx2-up': 17,
'dx2-': 18,
'dx2-down': 18,
'fy(3x2-y2)+': 19,
'fy(3x2-y2)-up': 19,
'fy(3x2-y2)-': 20,
'fy(3x2-y2)-down': 20,
'fxyz+': 21,
'fxyz-up': 21,
'fxyz-': 22,
'fxyz-down': 22,
'fyz2+': 23,
'fyz2-up': 23,
'fyz2-': 24,
'fyz2-down': 24,
'fz3+': 25,
'fz3-up': 25,
'fz3-': 26,
'fz3-down': 26,
'fxz2+': 27,
'fxz2-up': 27,
'fxz2-': 28,
'fxz2-down': 28,
'fz(x2-y2)+': 29,
'fz(x2-y2)-up': 29,
'fz(x2-y2)-': 30,
'fz(x2-y2)-down': 30,
'fx(x2-3y2)+': 31,
'fx(x2-3y2)-up': 31,
'fx(x2-3y2)-': 32,
'fx(x2-3y2)-down': 32},
}
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