from pysisyphus.wavefunction.shells import Shells
[docs]
class TrexIOShells(Shells):
sph_Ps = {
0: [[1]], # s
1: [[1, 0, 0], [0, 0, 1], [0, 1, 0]], # px, py, pz
2: [
[0, 0, 1, 0, 0], # dz²
[0, 0, 0, 1, 0], # dxz
[0, 1, 0, 0, 0], # dyz
[0, 0, 0, 0, 1], # dx² - y²
[1, 0, 0, 0, 0], # dxy
],
3: [
[0, 0, 0, 1, 0, 0, 0],
[0, 0, 0, 0, 1, 0, 0],
[0, 0, 1, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 1, 0],
[0, 1, 0, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 0, 1],
[1, 0, 0, 0, 0, 0, 0],
],
4: [
[0, 0, 0, 0, 1, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 1, 0, 0, 0],
[0, 0, 0, 1, 0, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 0, 1, 0, 0],
[0, 0, 1, 0, 0, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 0, 0, 1, 0],
[0, 1, 0, 0, 0, 0, 0, 0, 0],
[0, 0, 0, 0, 0, 0, 0, 0, 1],
[1, 0, 0, 0, 0, 0, 0, 0, 0],
],
}
cart_order = (
("",),
("x", "y", "z"),
("xx", "xy", "xz", "yy", "yz", "zz"),
("xxx", "xxy", "xxz", "xyy", "xyz", "xzz", "yyy", "yyz", "yzz", "zzz"),
(
"xxxx",
"xxxy",
"xxxz",
"xxyy",
"xxyz",
"xxzz",
"xyyy",
"xyyz",
"xyzz",
"xzzz",
"yyyy",
"yyyz",
"yyzz",
"yzzz",
"zzzz",
),
)