Manual: Touch up page names and titles

hfp · Dec 28, 2023 · c078969 · c078969
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diff --git a/docs/methods/dft/constrained_dft.md → docs/methods/dft/constrained.md b/docs/methods/dft/constrained_dft.md → docs/methods/dft/constrained.md
diff --git a/docs/methods/dft/hfx.md → docs/methods/dft/hartree-fock.md b/docs/methods/dft/hfx.md → docs/methods/dft/hartree-fock.md
@@ -1,4 +1,4 @@
-# Hartree-Fock eXchange
+# Hartree-Fock Exchange
 
 Unfortunately no one has gotten around to writing this page yet :-(
 

diff --git a/docs/methods/dft/index.md b/docs/methods/dft/index.md
@@ -7,9 +7,9 @@ maxdepth: 1
 ---
 gpw
 gapw
-hfx
-lri-gpw
-constrained_dft
+hartree-fock
+local_ri
+constrained
 linear_scaling
 basis_sets
 pseudopotentials

diff --git a/docs/methods/dft/lri-gpw.md → docs/methods/dft/local_ri.md b/docs/methods/dft/lri-gpw.md → docs/methods/dft/local_ri.md
diff --git a/docs/methods/machine_learning/index.md b/docs/methods/machine_learning/index.md
@@ -5,7 +5,7 @@
 titlesonly:
 maxdepth: 1
 ---
-allegro
+nequip
 nnp
 pao-ml
 ```
diff --git a/docs/methods/machine_learning/allegro.md → docs/methods/machine_learning/nequip.md b/docs/methods/machine_learning/allegro.md → docs/methods/machine_learning/nequip.md
diff --git a/docs/methods/optimization/index.md b/docs/methods/optimization/index.md
@@ -6,5 +6,5 @@ titlesonly:
 maxdepth: 1
 ---
 Geometry Optimization <https://www.cp2k.org/howto:geometry_optimisation>
-neb
+nudged_elastic_band
 ```
diff --git a/docs/methods/optimization/neb.md → ...thods/optimization/nudged_elastic_band.md b/docs/methods/optimization/neb.md → ...thods/optimization/nudged_elastic_band.md
diff --git a/docs/methods/post_hartree_fock/gw.md b/docs/methods/post_hartree_fock/gw.md
@@ -1,4 +1,4 @@
-# GW approximation
+# GW Approximation
 
 The purpose of this section is to explain how to compute the energy of molecular orbitals/bands from
 GW for molecules/condensed phase systems with CP2K. In DFT, the energy of a molecular orbital

diff --git a/docs/methods/post_hartree_fock/mp2.md b/docs/methods/post_hartree_fock/mp2.md
@@ -1,4 +1,4 @@
-# Møller–Plesset perturbation theory
+# Møller–Plesset Perturbation Theory
 
 The MP2 method computes
 

diff --git a/docs/methods/properties/index.md b/docs/methods/properties/index.md
@@ -5,12 +5,12 @@
 titlesonly:
 maxdepth: 1
 ---
-X-Ray <https://www.cp2k.org/howto:xas_tdp>
-tddft
-Infrared <https://brehm-research.de/spectroscopy>
+X-Ray Spectroscopy <https://www.cp2k.org/howto:xas_tdp>
+optical
+Infrared Spectroscopy <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>
+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>
 ```
diff --git a/docs/methods/properties/tddft.md → docs/methods/properties/optical.md b/docs/methods/properties/tddft.md → docs/methods/properties/optical.md
diff --git a/docs/methods/properties/raman.md b/docs/methods/properties/raman.md
@@ -1,3 +1,3 @@
-# Raman
+# Raman Spectroscopy
 
 Unfortunately, nobody has gotten around to writing this page yet :-(
diff --git a/docs/methods/qm_mm/builtin.md b/docs/methods/qm_mm/builtin.md
@@ -1,4 +1,4 @@
-# QM/MM with built-in force-field
+# QM/MM with Built-in Force Field
 
 This tutorial will illustrate the setup process of a QM/MM protein - substrate system. The model
 system we will be using is chorismate mutase, an enzyme that catalyzes the conversion of chorismate

diff --git a/docs/methods/qm_mm/image_charges.md b/docs/methods/qm_mm/image_charges.md
@@ -1,4 +1,4 @@
-# Image charges
+# Image Charges
 
 ## Introduction
 

diff --git a/docs/methods/qm_mm/index.md b/docs/methods/qm_mm/index.md
@@ -7,7 +7,7 @@ maxdepth: 1
 ---
 builtin
 gromacs
-polarizable_ff
+polarizable_force_field
 implicit_solvation
 image_charges
 ```
diff --git a/docs/methods/qm_mm/polarizable_ff.md → .../methods/qm_mm/polarizable_force_field.md b/docs/methods/qm_mm/polarizable_ff.md → .../methods/qm_mm/polarizable_force_field.md
@@ -1,4 +1,4 @@
-# Polarizable Force-Fields
+# Polarizable Force Field
 
 Unfortunately no one has gotten around to writing this page yet :-(
 

diff --git a/docs/methods/sampling/index.md b/docs/methods/sampling/index.md
@@ -10,7 +10,7 @@ metadynamics
 path_integrals
 newton-x
 i-pi
-gemc
+monte_carlo
 Langevin Dynamics <https://www.cp2k.org/howto:langevin_regions>
 ehrenfest
 ```
diff --git a/docs/methods/sampling/gemc.md → docs/methods/sampling/monte_carlo.md b/docs/methods/sampling/gemc.md → docs/methods/sampling/monte_carlo.md
@@ -1,4 +1,4 @@
-# Gibbs Ensemble Monte Carlo
+# Monte Carlo
 
 In the most common set up of Gibbs Ensemble Monte Carlo (GEMC) simulation, 2 boxes are utilized to
 represent vapor and liquid phases. In order to equilibrate the system, different types of moves are

diff --git a/docs/methods/sampling/newton-x.md b/docs/methods/sampling/newton-x.md
@@ -24,7 +24,7 @@ Coulomb, exchange and exchange-correlation contributions, and $\mathbf{C}$ the m
 coefficients. $\mu, \nu, \dots$ denote atomic orbitals, $i, j, \dots$ occupied molecular orbitals.
 The corresponding excited-state gradient is obtained setting up a variational Lagrangian and taking
 the derivative with respect to the nuclear coordinates $\mathbf{R}$ (see also
-[](../properties/tddft)).
+[](../properties/optical)).
 
 By performing a TDDFPT computation, excitation energies $\Omega^M (\mathbf{R}(t))$, excited-state
 eigenvectors $\mathbf{X}^M (\mathbf{R}(t))$ and corresponding excited-state gradients
@@ -66,7 +66,7 @@ $a,b, \dots$ denote virtual molecular orbitals.
 ## General input setup
 
 The input sections for TDDFPT energy and gradient computations are described in
-[](../properties/tddft). To furthermore provide the required CP2K output, subsequently read in by
+[](../properties/optical). To furthermore provide the required CP2K output, subsequently read in by
 NEWTONX, the following print statements have to be added to the CP2K input files:
 
 - [FORCE_EVAL.PRINT.FORCES](#CP2K_INPUT.FORCE_EVAL.PRINT.FORCES): prints the excited-state forces
-Original file line number
+Diff line change
@@ Expand Up / @@ -5,7 +5,7 @@ @@
     titlesonly:
     maxdepth: 1
     ---
-    allegro
+    nequip
     nnp
     pao-ml
     ```