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@DaehoHan DaehoHan commented Jan 8, 2026

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self.S, self.H = torch.zeros(self.ndim, self.ndim, dtype=torch.cdouble, device=self.device), torch.zeros(self.ndim, self.ndim, dtype=torch.cdouble, device=self.device)
self.U = torch.zeros(self.ndim, self.ndim, dtype=torch.cdouble, device=self.device)
self.Shalf = torch.zeros(self.ndim, self.ndim, dtype=torch.cdouble, device=self.device)
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later, it is used as self.S_half - please check

T4D_compound = Selec4D * T4D
T_compound = T4D_compound.permute(0, 1, 2, 3).reshape(ndim, ndim)
T4D = self.Tnucl[None, :, None, :]
T_compound = (Selec4D * T4D).reshape(ndim, ndim)
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just noticed that Selec reads almost as select. Can you fix the naming to something like S_elec, then you may want to have S_elec_4d (or maybe even start with the all-lower-case style like s_elec and then s_elec_4d - i think, this may be more in line with PEP - please check)


Selec4D = self.Selec.view(s, N, s, N)
S4D = self.Snucl.unsqueeze(0).unsqueeze(2) # (1, n, 1, m)
S4D = self.Snucl[None, :, None, :]
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same with Snucl consider "s_nucl"

@alexvakimov alexvakimov merged commit 49abcb0 into Quantum-Dynamics-Hub:devel Jan 14, 2026
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