Manual: Add sub-directories to methods section

This commit is contained in:
Ole Schütt 2023-12-10 16:31:38 +01:00 committed by Ole Schütt
parent 85135fe7db
commit 668feff676
42 changed files with 26 additions and 35 deletions

View file

@ -25,16 +25,15 @@ caption: Methods
titlesonly:
maxdepth: 1
---
methods/dft
methods/post_hartree_fock
methods/semiempiricals
methods/machine_learning
methods/embedding
methods/qm_mm
methods/sampling
methods/optimization
methods/spectroscopy
methods/other_properties
methods/dft/index
methods/post_hartree_fock/index
methods/semiempiricals/index
methods/machine_learning/index
methods/embedding/index
methods/qm_mm/index
methods/sampling/index
methods/optimization/index
methods/properties/index
```
% TODO: `{toctree} % :caption: How-to guides % % dummy % `

View file

Before

Width:  |  Height:  |  Size: 193 KiB

After

Width:  |  Height:  |  Size: 193 KiB

Before After
Before After

View file

Before

Width:  |  Height:  |  Size: 189 KiB

After

Width:  |  Height:  |  Size: 189 KiB

Before After
Before After

View file

Before

Width:  |  Height:  |  Size: 815 KiB

After

Width:  |  Height:  |  Size: 815 KiB

Before After
Before After

View file

Before

Width:  |  Height:  |  Size: 144 KiB

After

Width:  |  Height:  |  Size: 144 KiB

Before After
Before After

View file

Before

Width:  |  Height:  |  Size: 59 KiB

After

Width:  |  Height:  |  Size: 59 KiB

Before After
Before After

View file

@ -78,7 +78,7 @@ electronic structure. In practice, three SCF loops are needed to integrate CDFT
which uses its own outer loop to reset the OT preconditioner. This process has been schematically
illustrated in Figure 1.
![Schematic of the CDFT SCF procedure](images/cdftscf.png){align=center}
![Schematic of the CDFT SCF procedure](cdftscf.png){align=center}
**Figure 1.** Schematic of the CDFT SCF procedure. The constraint Lagrangians $\vec\lambda$ are
first optimized in the outer CDFT loop, their values are subsequently fixed, and the electron
@ -223,7 +223,7 @@ possible to use fragment based constraints
case the constraint target value is calculated from the superposition of isolated fragment densities
according to the scheme in Figure 2.
![](images/cdft-fragment-constraint.png){align=center width=350px}
![](cdft-fragment-constraint.png){align=center width=350px}
**Figure 2.** Using a fragment based CDFT constraint. The system is first divided into two fragments
with atomic positions fixed in the same configuration as in the full system. The electron and spin
@ -277,9 +277,9 @@ three or more atoms. The Becke cell function $P_i$ is overlayed on top of the Vo
decays smoothly from 1 to 0 across the Voronoi polyhedron boundary. Using a smooth density
partitioning function improves numerical stability in simulations.
![](images/cdft-becke-atomicsize.png){align=center width=400px}
![](cdft-becke-atomicsize.png){align=center width=400px}
![](images/cdft-becke.png){align=center width=400px}
![](cdft-becke.png){align=center width=400px}
**Figure 3.** Comparison of the Voronoi (lines) and Becke partitioning (contours) schemes. At left,
the Becke partitioning is performed without atomic size information. At right, the size of the red
@ -798,7 +798,7 @@ $\mathrm{H}_2^+ \rightarrow \mathrm{H}^+ + \mathrm{H}$.
Even though this system contains only 1 electron, the dissociation profile obtained with PBE notably
deviates from the exact Hartree-Fock profile as shown in Figure 4 below.
![](images/cdftci-h2-dissociation.png){align=center width=450px}
![](cdftci-h2-dissociation.png){align=center width=450px}
**Figure 4.** Illustration of DFT self-interaction error for the reaction
$\mathrm{H}_2^+ \rightarrow \mathrm{H}^+ + \mathrm{H}$. PBE notably deviates from the exact

View file

@ -8,9 +8,9 @@ maxdepth: 1
gpw
gapw
hfx
lrigpw
cdft
ls-dft
lri-gpw
constrained_dft
linear_scaling
basis_sets
pseudopotentials
```

View file

@ -85,9 +85,9 @@ it is important to specify which is the 'minimum unit', that can be defined in t
This strategy is based on the fourth column in the COORD section. At this point the code is able to
find the best combination of 'minimum units' through the
[COLORING_METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.KG_METHOD.COLORING_METHOD) in order to simplify the
calculation. Another suggestion is to run KG calculations using [linear scaling DFT](./ls-dft),
replacing the [SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF) section with the
[LS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.LS_SCF) section:
calculation. Another suggestion is to run KG calculations using
[linear scaling DFT](../dft/linear_scaling), replacing the [SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF)
section with the [LS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.LS_SCF) section:
```none
&LS_SCF

View file

@ -1,10 +1,15 @@
# Other Properties
# Properties
```{toctree}
---
titlesonly:
maxdepth: 1
---
X-Ray <https://www.cp2k.org/howto:xas_tdp>
Optical <https://www.cp2k.org/howto:tddft>
Infrared <https://brehm-research.de/spectroscopy>
raman
nmr
STM images <https://www.cp2k.org/howto:stm>
Electron transport <https://www.cp2k.org/howto:cp2k_omen>
RESP charges <https://www.cp2k.org/howto:resp>

View file

@ -1,13 +0,0 @@
# Spectroscopy
```{toctree}
---
titlesonly:
maxdepth: 1
---
X-Ray <https://www.cp2k.org/howto:xas_tdp>
Optical <https://www.cp2k.org/howto:tddft>
Infrared <https://brehm-research.de/spectroscopy>
raman
nmr
```