Data for performing wavepacket propagation using Fourier Neural Operators

Datasets for training Fourier neural operator (FNO) [Li, Z., et al, 2021] and the trained models in Accelerating wavepacket propagation with Machine Learning by Kanishka Singh, Ka Hei Lee, Daniel Peláez and Annika Bande. data-gaussian-pulse-10000.pickle: Training dataset for 2D FNO model. The dataset contains 10000 wavefunction propagations under 1D double well which is generated by the split-operator method. Each propagation is influenced by a different laser pulse. data-gaussian-pulse-10000.pt: The trained 2D FNO model for wavefunction propagation under 1D double well influenced by laser pulse. anharmonic_FNO_dens.pt: Training dataset for 3D FNO model. The dataset contains 5100 wavefunction propagations under 2D anharmonic potential which is generated by the multi-configurational time-dependent Hartree (MCTDH) method [Beck, M., 2000]. The dataset is structured and a dictionary with input 'x_conv' and output 'y'. alllambda-anharmonic.pt: The trained 3D FNO model for wavefunction propagation under 2D anharmonic potential. anharmonic_FNO_dens-potential.pt: The 2D anharmonic potential of the 2D wavefunction propagations. anharmonic_FNO_dens-true.pt: The ground truth of the 2D wavefunction propagations by the MCTDH method. anharmonic_FNO_dens-pred.pt: The prediction of the 2D wavefunction propagations by the 3D FNO model.用于傅里叶神经算子（Fourier neural operator, FNO）[Li, Z.等, 2021]训练的数据集，以及Kanishka Singh、Ka Hei Lee、Daniel Peláez与Annika Bande在《利用机器学习加速波包传播》中所使用的训练模型。 data-gaussian-pulse-10000.pickle：用于二维FNO模型训练的数据集。该数据集包含10000次一维双势阱下的波函数传播模拟，采用分裂算符法生成，每一次传播过程均受不同激光脉冲的影响。 data-gaussian-pulse-10000.pt：适用于一维双势阱受激光脉冲影响下波函数传播任务的训练完成的二维FNO模型。 anharmonic_FNO_dens.pt：用于三维FNO模型训练的数据集。该数据集包含5100次二维非简谐势下的波函数传播模拟，采用多组态含时哈特里（multi-configurational time-dependent Hartree, MCTDH）方法[Beck, M., 2000]生成。该数据集为结构化字典，输入键为'x_conv'，输出键为'y'。 alllambda-anharmonic.pt：适用于二维非简谐势下波函数传播任务的训练完成的三维FNO模型。 anharmonic_FNO_dens-potential.pt：对应二维波函数传播模拟的二维非简谐势场。 anharmonic_FNO_dens-true.pt：通过MCTDH方法得到的二维波函数传播模拟的基准真值。 anharmonic_FNO_dens-pred.pt：通过三维FNO模型得到的二维波函数传播模拟的预测结果。