Merge pull request #12 from markdewing/more_readmes

Add more Readme files

Diffusion/Readme.md

@@ -0,0 +1,6 @@
+
+# Diffusion Monte Carlo
+
+
+
+[DMC_propagator](DMC_propagator.ipynb) - Drift, diffusion, and scaled drift terms

Estimators/Readme.md

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+
+# Estimators
+
+* [Force](Force.ipynb) - Estimators for forces.  The bare estimator has a variance problem.  The Chiesa estimator is one approach to dealing with this problem.

LongRange/Readme.md

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+
+# Lattice sums over long-ranged potentials
+
+Sums over infinite lattices have difficult convergence properties.
+This is usually handled by breaking the sum into a short-ranged and long-ranged part and transforming them differently into
+rapidly converging sums.
+
+* [ewald_sum.py](ewald_sum.py) - a simple implementation of Ewald sums
+* [PolynomialFit](PolynomialFit.ipynb) - Fitting to a polynomial, as part of the optimized long-ranged breakup.
+
+
+

README.md

@@ -4,9 +4,11 @@ Scripts and supporting material to validate QMC codes.
 Primarily for QMCPACK (http://qmcpack.org/ ), but could be used more generally useful.
 
 Directories:
-* LongRange - Ewald summation on a lattice for long range (Coulomb) potentials.
-* StochasticReconfiguration - Stochastic reconfiguration for fixed population diffusion Monte Carlo.
-* Variational - Demonstration of variational principle for energy of hydrogen and helium atoms.
-* Wavefunctions - Various functional forms for wavefunctions.
+* [LongRange](LongRange/Readme.md) - Ewald summation on a lattice for long range (Coulomb) potentials.
+* [StochasticReconfiguration](StochasticReconfiguration/Readme.md) - Stochastic reconfiguration for fixed population diffusion Monte Carlo.
+* [Variational](Variational/Readme.md) - Demonstration of variational principle for energy of hydrogen and helium atoms.
+* [Wavefunctions](Wavefunctions/Readme.md) - Various functional forms for wavefunctions.
+* [Diffusion](Diffusion/Readme.md) - Diffusion Monte Carlo
+* [Estimators](Estimators/Readme.md) - Quantities of interest to compute.
 
-Many of these notebooks use Sympy for symbolic expressions.  The notebook [Intro to Sympy](Intro%20to%20Sympy.ipynb) contains a a short guide to Sympy as used in these notebooks.
+Many of these notebooks use Sympy for symbolic expressions.  The notebook [Intro to Sympy](Intro%20to%20Sympy.ipynb) contains a short guide to Sympy as used in these notebooks.

StochasticReconfiguration/Readme.md

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+
+# Stochastic Reconfiguration
+
+
+[Reproduce_Hetherington_PRA1984](Reproduce_Hetherington_PRA1984.ipynb) - Reproduce and demonstrate stochastic iteration for determining eigenvalues.

Variational/Readme.md

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+
+
+# Variational Monte Carlo
+
+* [Parameter_Optimization.ipynb](Parameter_Optimization.ipynb) - Derivatives of the VMC energy with respect to varational parameters
+* [Variational_Hydrogen.ipynb](Variational_Hydrogen.ipynb) - Hydrogen is a 3-D integral.  An artificially de-optimized wavefunction is used to demonstrate the variational principle.
+* [Variational_Helium.ipynb](Variational_Helium.ipynb) - Compute energy of Helium using grid-based quadrature.

Wavefunctions/README.md → Wavefunctions/Readme.md

@@ -1,7 +1,5 @@
 # Wavefunction Functional Forms
 
-Guide to contents in this directory.
-
 ## Splines
 ### Cubic splines
 Cubic splines are used in pseudopotentials and the Coulomb potential evaluation
@@ -30,6 +28,9 @@ Bsplines are used to represent periodic single particle orbitals and for Jastrow
 - [PlaneWaves.ipynb](Wavefunctions/PlaneWaves.ipynb) - Read from the Quantum Espresso HDF format and evaluate
 - [read_pw.py](Wavefunctions/read_pw.py) - Standalone Python code to read and evaluate
 
+### Orbital Rotation
+- [OrbitalRotation.ipynb](OrbitalRotation.ipynb) - Orbital rotation mixes and optimizes molecular orbitals
+
 
 ## Jastrow factors
 - [Pade_Jastrow.ipynb](Wavefunctions/Pade_Jastrow.ipynb) - Simplest form as a Padé approximant