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Update overlap_generator.py
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tools/rt-tddft-tools/overlap_generator.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@ def __init__(self, orb_file_dir, atoms0, atomst):
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symbols = atoms0.get_chemical_symbols()
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element_counts = Counter(symbols)
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unique_elements = set(symbols)
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assert orb_file_num == len(unique_elements), f"轨道数目{orb_file_num}与元素数目{len(unique_elements)}不一致!"
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assert orb_file_num == len(unique_elements), f"The number of orbitals{orb_file_num}does not match the number of unique elements{len(unique_elements)}!"
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# Build orbital collection
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self.orb = nao.RadialCollection()
@@ -238,4 +238,4 @@ def overlap_gen(stepref: int, klist, steps, stru_dir='./OUT.ABACUS/STRU', orb_fi
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#the ground state step
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stepref=0
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#generate overlap files for moved atoms
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overlap_gen(stepref, klist, steps)
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overlap_gen(stepref, klist, steps)

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