Manual: Add sub-directories to methods section
|
|
@ -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 % `
|
||||
|
|
|
|||
|
Before Width: | Height: | Size: 193 KiB After Width: | Height: | Size: 193 KiB |
|
Before Width: | Height: | Size: 189 KiB After Width: | Height: | Size: 189 KiB |
|
Before Width: | Height: | Size: 815 KiB After Width: | Height: | Size: 815 KiB |
|
Before Width: | Height: | Size: 144 KiB After Width: | Height: | Size: 144 KiB |
|
Before Width: | Height: | Size: 59 KiB After Width: | Height: | Size: 59 KiB |
|
|
@ -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.
|
||||
|
||||
{align=center}
|
||||
{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.
|
||||
|
||||
{align=center width=350px}
|
||||
{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.
|
||||
|
||||
{align=center width=400px}
|
||||
{align=center width=400px}
|
||||
|
||||
{align=center width=400px}
|
||||
{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.
|
||||
|
||||
{align=center width=450px}
|
||||
{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
|
||||
|
|
@ -8,9 +8,9 @@ maxdepth: 1
|
|||
gpw
|
||||
gapw
|
||||
hfx
|
||||
lrigpw
|
||||
cdft
|
||||
ls-dft
|
||||
lri-gpw
|
||||
constrained_dft
|
||||
linear_scaling
|
||||
basis_sets
|
||||
pseudopotentials
|
||||
```
|
||||
|
|
@ -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
|
||||
|
|
@ -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>
|
||||
|
|
@ -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
|
||||
```
|
||||