File size: 2,305 Bytes
bf314e8 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 | from ase.build import molecule
from ase.io import write
from ase.optimize import LBFGS
import numpy as np
# 自动定位 UMA 旋转基文件 Jd.pt
import os
_REPO_ROOT = os.path.dirname(os.path.dirname(os.path.abspath(__file__)))
_JD_PATH = os.path.join(_REPO_ROOT, "weight", "Jd.pt")
if os.path.isfile(_JD_PATH):
os.environ.setdefault("ONESCIENCE_UMA_JD_PATH", _JD_PATH)
from onescience.utils.uma.units.mlip_unit import load_predict_unit
from onescience.utils.uma.calculate.ase_calculator import FAIRChemCalculator
# ===== 路径：改成你的本地检查点 =====
CKPT = "../weight/uma-s-1p1_converted.pt"
# ===== 选项：是否在各自自旋态下弛豫几何（绝热差） =====
RELAX = False
FMAX = 0.05
STEPS = 200
# ===== 载入预测器（GPU）与构造计算器 =====
predictor = load_predict_unit(CKPT, device="cuda")
def make_state(mol_name: str, mult: int, charge: int = 0):
atoms = molecule(mol_name)
atoms.pbc = False
# 关键：同时写入两个键，避免读取不到
atoms.info["spin"] = mult
atoms.info["spin_multiplicity"] = mult
atoms.info["charge"] = charge
atoms.calc = FAIRChemCalculator(predictor, task_name="omol")
return atoms
# 单重态 / 三重态 CH2
singlet = make_state("CH2_s1A1d", mult=1, charge=0)
triplet = make_state("CH2_s3B1d", mult=3, charge=0)
# （可选）各自自旋面上弛豫
if RELAX:
for tag, atoms in [("singlet", singlet), ("triplet", triplet)]:
opt = LBFGS(atoms, logfile=f"{tag}_opt.log")
opt.run(fmax=FMAX, steps=STEPS)
write(f"{tag}_final.xyz", atoms)
# 计算单点能（或弛豫后能量）
E_s = singlet.get_potential_energy()
E_t = triplet.get_potential_energy()
gap_ev = E_t - E_s
gap_kcal = gap_ev * 23.060543
print(f"Singlet energy (CH2 1A1): {E_s:.6f} eV")
print(f"Triplet energy (CH2 3B1): {E_t:.6f} eV")
print(f"Gap (T - S): {gap_ev:.6f} eV ({gap_kcal:.2f} kcal/mol)")
# 保存结构，便于复查
write("CH2_singlet.xyz", singlet)
write("CH2_triplet.xyz", triplet)
# 打印自旋/电荷确认，确保不会再触发“未设置自旋”的警告
print("Singlet info:", {k: singlet.info[k] for k in ("spin", "spin_multiplicity", "charge")})
print("Triplet info:", {k: triplet.info[k] for k in ("spin", "spin_multiplicity", "charge")})
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