From cd8bd62ddf0a1500dd64df25050b6b0f2ddaab7c Mon Sep 17 00:00:00 2001 From: Mark Dewing Date: Fri, 1 Mar 2024 11:41:04 -0600 Subject: [PATCH] Add more readme files as guides to content --- Diffusion/Readme.md | 6 ++++++ Estimators/Readme.md | 4 ++++ LongRange/Readme.md | 12 ++++++++++++ README.md | 12 +++++++----- StochasticReconfiguration/Readme.md | 5 +++++ Variational/Readme.md | 7 +++++++ Wavefunctions/{README.md => Readme.md} | 5 +++-- 7 files changed, 44 insertions(+), 7 deletions(-) create mode 100644 Diffusion/Readme.md create mode 100644 Estimators/Readme.md create mode 100644 LongRange/Readme.md create mode 100644 StochasticReconfiguration/Readme.md create mode 100644 Variational/Readme.md rename Wavefunctions/{README.md => Readme.md} (94%) diff --git a/Diffusion/Readme.md b/Diffusion/Readme.md new file mode 100644 index 0000000..4eb702a --- /dev/null +++ b/Diffusion/Readme.md @@ -0,0 +1,6 @@ + +# Diffusion Monte Carlo + + + +[DMC_propagator](DMC_propagator.ipynb) - Drift, diffusion, and scaled drift terms diff --git a/Estimators/Readme.md b/Estimators/Readme.md new file mode 100644 index 0000000..b971f2a --- /dev/null +++ b/Estimators/Readme.md @@ -0,0 +1,4 @@ + +# 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. diff --git a/LongRange/Readme.md b/LongRange/Readme.md new file mode 100644 index 0000000..b2d89d9 --- /dev/null +++ b/LongRange/Readme.md @@ -0,0 +1,12 @@ + +# 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. + + + diff --git a/README.md b/README.md index b615875..73b9af4 100644 --- a/README.md +++ b/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. diff --git a/StochasticReconfiguration/Readme.md b/StochasticReconfiguration/Readme.md new file mode 100644 index 0000000..ecb48df --- /dev/null +++ b/StochasticReconfiguration/Readme.md @@ -0,0 +1,5 @@ + +# Stochastic Reconfiguration + + +[Reproduce_Hetherington_PRA1984](Reproduce_Hetherington_PRA1984.ipynb) - Reproduce and demonstrate stochastic iteration for determining eigenvalues. diff --git a/Variational/Readme.md b/Variational/Readme.md new file mode 100644 index 0000000..8f270f9 --- /dev/null +++ b/Variational/Readme.md @@ -0,0 +1,7 @@ + + +# 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. diff --git a/Wavefunctions/README.md b/Wavefunctions/Readme.md similarity index 94% rename from Wavefunctions/README.md rename to Wavefunctions/Readme.md index d80f3f0..8bc5543 100644 --- a/Wavefunctions/README.md +++ b/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