diff --git a/calculations/PMM.py b/calculations/PMM.py index 81b56ef..4123a7e 100644 --- a/calculations/PMM.py +++ b/calculations/PMM.py @@ -4,7 +4,7 @@ import torch import numpy as np #%% -df = pd.read_csv('../temp/2body_data.csv') +df = pd.read_csv('../temp/2body_data.csv').sort_values(by='c') df.loc[df['re_E'] < 0, 'im_E'] = 0 # set im_E = 0 for bound states (to avoid square root issues) df['E'] = df['re_E'] + 1j * df['im_E'] df['k'] = np.sqrt(df['E']) @@ -12,7 +12,7 @@ df['k'] = np.sqrt(df['E']) train_data = df[df['re_E'] < 0] target_data = df[df['re_E'] > 0] -train_cs = torch.tensor(train_data['c'].to_numpy(), dtype=torch.float64) +train_cs = train_data['c'].to_numpy() train_ks = torch.tensor(train_data['k'].to_numpy(), dtype=torch.complex128) #%% @@ -28,15 +28,23 @@ H1 = (H1 + torch.transpose(H1, 0, 1)).requires_grad_() # symmetric #%% # training +# generate a set of c values to follow by subdividing the training cs +subdivisions = 3 +c_steps = np.concatenate([np.linspace(start, stop, subdivisions, endpoint=False) for (start, stop) in zip(train_cs, train_cs[1:])]) +c_steps = np.append(c_steps, train_cs[-1]) + lr = 0.05 epochs = 100000 for epoch in range(epochs): ks = torch.empty(len(train_data), dtype=torch.complex128) - for (index, (c, k)) in enumerate(zip(train_cs, train_ks)): + current_k = 0.0 # start at the threshold + for c in c_steps: H = H0 + c * H1 evals = torch.linalg.eigvals(H) - i = torch.argmin(torch.abs(evals - k)) # TODO: more robust way to identify the eigenvector - ks[index]= evals[i] + current_k = evals[torch.argmin(torch.abs(evals - current_k))] + if np.any(c == train_cs): + index = np.where(c == train_cs)[0][0] + ks[index] = current_k loss = ((ks - train_ks).abs() ** 2).sum()