GenIce3

Polarization and dipole optimization.

• 7_polarized.py
  • Generate a structure with a specified polarization using target_pol, pol_loop_1, and pol_loop_2.

---

Sample code

7_polarized

7_polarized.py

7_polarized.sh

7_polarized.yaml

=== “7_polarized.py”

```python
# How to build a polarized ice sample (1): specify target_pol in the constructor.
# Corresponding command: 7_polarized_1.sh or 7_polarized_1_flat.sh

import numpy as np
from genice3.genice import GenIce3
from genice3.plugin import Exporter

genice = GenIce3(
    seed=114,
    pol_loop_1=1000,
    pol_loop_2=10000,
    replication_matrix=np.diag([6, 6, 6]),
    target_pol=np.array([0.0, 0.0, 72.0]),
)
genice.set_unitcell("one", layers="hh")

Exporter("_pol").dump(genice)
```

=== “7_polarized.sh”

```bash
#!/bin/bash
# Generated from 7_polarized.yaml

python3 -m genice3.cli.genice one \
  --layers hh \
  --rep 6 6 6 \
  --exporter _pol \
  --seed 114 \
  --pol_loop_1 1000 \
  --pol_loop_2 10000 \
  --target_polarization 0 0 72
```

=== “7_polarized.yaml”

```yaml
# Run with GenIce3: genice3 --config 7_polarized.yaml
# Generated from 7_polarized.sh

unitcell: one
layers: hh
rep:
- 6
- 6
- 6
exporter: _pol
seed: 114
pol_loop_1: 1000
pol_loop_2: 10000
target_polarization:
- 0
- 0
- 72
```

This site is open source. Improve this page.