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9 | 9 | def get_ace_descriptor_derivatives(
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10 | 10 | structure: Atoms,
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11 | 11 | atom_types: list[str],
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12 |
| - ranks: list[int] = [1, 2, 3, 4, 5, 6], |
13 |
| - lmax: list[int] = [1, 2, 2, 2, 1, 1], |
14 |
| - nmax: list[int] = [22, 2, 2, 2, 1, 1], |
| 12 | + ranks: list[int] = [1, 2, 3, 4], |
| 13 | + lmax: list[int] = [0, 5, 2, 1], |
| 14 | + nmax: list[int] = [22, 5, 3, 1], |
| 15 | + mumax: int = 1, |
15 | 16 | nmaxbase: int = 22,
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16 |
| - rcutfac: float = 4.604694451, |
17 |
| - lambda_value: float = 3.059235105, |
18 |
| - lmin: list[int] = [1, 1, 1, 1, 1, 1], |
| 17 | + erefs: list[float] = [0.0], |
| 18 | + rcutfac: float = 4.5, |
| 19 | + rcinner: float = 1.2, |
| 20 | + drcinner: float = 0.01, |
| 21 | + RPI_heuristic: str = "root_SO3_span", |
| 22 | + lambda_value: float = 1.275, |
| 23 | + lmin: list[int] = [0, 0, 1, 1], |
19 | 24 | bzeroflag: bool = True,
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20 | 25 | cutoff: float = 10.0,
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21 | 26 | ) -> np.ndarray:
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@@ -43,13 +48,19 @@ def get_ace_descriptor_derivatives(
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43 | 48 | "ranks": " ".join([str(r) for r in ranks]),
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44 | 49 | "lmax": " ".join([str(l) for l in lmax]),
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45 | 50 | "nmax": " ".join([str(n) for n in nmax]),
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| 51 | + "mumax": mumax, |
46 | 52 | "nmaxbase": nmaxbase,
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47 | 53 | "rcutfac": rcutfac,
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| 54 | + "erefs": " ".join([str(e) for e in erefs]), |
| 55 | + "rcinner": rcinner, |
| 56 | + "drcinner": drcinner, |
| 57 | + "RPI_heuristic": RPI_heuristic, |
48 | 58 | "lambda": lambda_value,
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49 | 59 | "type": " ".join(atom_types),
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50 | 60 | "lmin": " ".join([str(l) for l in lmin]),
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51 |
| - "bzeroflag": True, |
| 61 | + "bzeroflag": bzeroflag, |
52 | 62 | "bikflag": True,
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| 63 | + "dgradflag": True, |
53 | 64 | },
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54 | 65 | "CALCULATOR": {
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55 | 66 | "calculator": "LAMMPSPACE",
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