Tutorials

Educational materials

Tensor & Tensor Train module

See also API docs for pompon.layers.tensor.Tensor & pompon.layers.tt.TensorTrain

Custom neural network combined with tensor train

Let’s hacking Pompon!

Fitting model potential

Fitting of 2D PES

In this case, we consider PES written by \[ V(x,y) = 4x^2 + 3y^2 + 2xy \]

Fitting of \(n\)-Dimensional PES

In this example we will consider \[ V(\boldsymbol{x}) = \boldsymbol{x}^\intercal \boldsymbol{A} \boldsymbol{x} \] where \(\boldsymbol{A}\) satisfies \(\det{\boldsymbol{A}}>0\)…

Results of manuscript

Reference geometry information
- docs/notebook/bagel_h2co_dft.s0.harmonic.json
Training data
Optimization
- docs/notebook/_h2co_opt.py
MPO encoding
- docs/notebook/create-random-mpo.ipynb
- docs/notebook/nnmpo_to_itensor_mpo.ipynb
DMRG calculation
- docs/notebook/itensor_vDMRG.ipynb

---
title: "Tutorials"
listing:
    - id: "educational-materials"
      contents:
          - tensor_train.ipynb
          - custom-network.ipynb
      sort: false
    - id: "model-potential"
      contents:
          - 2dpes.ipynb
          - nd_pes.ipynb
      sort: false
    - id: "full-quantum"
      contents:
          - h2co_opt.ipynb
          - h2co_2dcut.ipynb
          - nnmpo_to_itensor_mpo.ipynb
          - create-random-mpo.ipynb
          - itensor_vDMRG.ipynb
      sort: false

---

## Educational materials

:::{#educational-materials}
:::

- [Tensor & Tensor train implementation](tensor_train.ipynb)
- [Custom network combined with Pompon and Flax](custom-network.ipynb)

## Fitting model potential

:::{#model-potential}
:::

- [2-dimensional potential energy surface](2dpes.ipynb)
- [n-dimensional potential energy surface](nd_pes.ipynb)

## Full quantum calculation

:::{#full-quantum}
:::

### Python with Pompon
- [Optimization](h2co_opt.ipynb)
- [Visualization](h2co_2dcut.ipynb)
- [Export MPO to ITensor](nnmpo_to_itensor_mpo.ipynb)

### Julia with ITensors.jl
- [Create empty MPO](create-random-mpo.ipynb)
- [phonon DMRG](itensor_vDMRG.ipynb)

## Results of manuscript

- Reference geometry information
    - [docs/notebook/bagel_h2co_dft.s0.harmonic.json](docs/notebook/data/bagel_h2co_dft.s0.harmonic.json)

- Training data
    - [docs/notebook/data/x_train.npy](docs/notebook/data/x_train.npy)
    - [docs/notebook/data/y_train.npy](docs/notebook/data/y_train.npy)
    - [docs/notebook/data/f_train.npy](docs/notebook/data/f_train.npy)
    - [docs/notebook/data/x_validation.npy](docs/notebook/data/x_validation.npy)
    - [docs/notebook/data/y_validation.npy](docs/notebook/data/y_validation.npy)
    - [docs/notebook/data/f_validation.npy](docs/notebook/data/f_validation.npy)
    - [docs/notebook/data/x_test.npy](docs/notebook/data/x_test.npy)
    - [docs/notebook/data/y_test.npy](docs/notebook/data/y_test.npy)
    - [docs/notebook/data/f_test.npy](docs/notebook/data/f_test.npy)

- Optimization
    - [docs/notebook/_h2co_opt.py](docs/notebook/h2co_opt.py)

- MPO encoding
    - [docs/notebook/create-random-mpo.ipynb](docs/notebook/create-random-mpo.ipynb)
    - [docs/notebook/nnmpo_to_itensor_mpo.ipynb](docs/notebook/nnmpo_to_itensor_mpo.ipynb)

- DMRG calculation
    - [docs/notebook/itensor_vDMRG.ipynb](docs/notebook/itensor_vDMRG.ipynb)