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Docs: fix typos in tutorials #48

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Aug 28, 2023
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8 changes: 4 additions & 4 deletions docs/source/2_dielectric.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -236,12 +236,12 @@
" =\n",
" \\frac{1}{12 h}\n",
" \\left [\n",
" -f(2h) +8f(x) -8f(-h) +f(-2h)\n",
" -f(2h) +8f(h) -8f(-h) +f(-2h)\n",
" \\right ]\n",
" + \\mathcal(O)(h^4)\n",
" + \\mathcal{O}(h^4)\n",
"\\end{equation}\n",
"\n",
"$f(h)$ will then be $\\mathbf{P}(\\delta \\mathbf(E))$, a three variable function computing three dimensional output; hence, we will get a matrix out of the differentiation (i.e. its Jacobian). This expression goes as $\\mathcal(O)(h^4)$, meaning the numerical error due to the finite step will be _much smaller_ then with a second order formula. \n",
"$f(h)$ will then be $\\mathbf{P}(\\delta \\mathbf(E))$, a three variable function computing three dimensional output; hence, we will get a matrix out of the differentiation. This expression goes as $\\mathcal{O}(h^4)$, meaning the numerical error due to the finite step will be _much smaller_ then with a second order formula. \n",
"\n",
"::: {important}\n",
"Having computed the 4th order accuracy, one can compute also the 2nd order accuracy with the two external and two internal points!\n",
Expand Down Expand Up @@ -588,7 +588,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.8.10"
"version": "3.8.16"
},
"orig_nbformat": 4,
"vscode": {
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2 changes: 1 addition & 1 deletion docs/source/3_iraman.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@
" \\left [\n",
" f(h) -2f(0) +f(-2h)\n",
" \\right ]\n",
" + \\mathcal(O)(h^2)\n",
" + \\mathcal{O}(h^2)\n",
"\\end{equation}\n",
"\n",
"Have a look at the [finite difference coefficients](https://en.wikipedia.org/wiki/Finite_difference_coefficient) for coefficients of any accuracy order."
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2 changes: 2 additions & 0 deletions docs/source/conf.py
Original file line number Diff line number Diff line change
Expand Up @@ -141,6 +141,8 @@
'repository_url': 'https://github.com/bastonero/aiida-vibroscopy',
'github_url': 'https://github.com/bastonero/aiida-vibroscopy',
'use_edit_page_button': True,
'use_download_button': True,
'use_sidenotes': True,
'logo': {
'text': 'AiiDA Vibroscopy',
'image_light': '_static/vibroscopy_logo.png',
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9 changes: 7 additions & 2 deletions docs/source/howto/postprocess.md
Original file line number Diff line number Diff line change
Expand Up @@ -93,11 +93,16 @@ snippet
```python
import numpy as np

cell = vibro.get_primitive_cell().cell
cell = vibro.get_unitcell().cell

incoming_cartesian = [0,0,1]
inv_cell = np.linalg.inv(cell)
incoming = np.dot(invcell, incoming_cartesian)
incoming = np.dot(invcell.T, incoming_cartesian)
```
For the q-direction instead you need to transform them into reciprocal space crystal coordinates, as follows
```python
q_nac_cartesian = [0,0,1]
q_nac_crystal = np.dot(cell, q_nac_cartesian)
```
:::

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