Fortan Codes for PHYCS 498A

To download the files to a file on your computer using netscape, hold down the shift while clicking with the mouse. To decompress gz files, use gunzip. To untar files, use tar -xvf name.tar 

Numerical Quadrature:

• simpn.f - Simpson's rule integration.
• simpe.f

- Simpson's rule integration, refines grid until desired accuracy is obtained.
• inttest.f

- Program to test these quaderature routines.

Root finding:

• bisect.f - Bisection method root finder.
• hybrid.f - Hybrid bisection/secant root finder.
• roottest.f - Program to test these root finder routines.

Semiclassical Quantization:

• semiclass.f

- Main program and other code.
• simpe.f - Simpson's rule integration, refines grid until desired accuracy is obtained.
• hybrid.f - Hybrid bisection/secant root finder.
• sample input file
• sample output file

Poison Equation solution by Green's function method

• poisson_mod.f - Module for solving the poisson equation.
• poissontest.f - Short program to run the poisson test.
• sample output file 1 - Expected output for poisson test.

Solution of 1d Schrodinger equation by shooting method

• eigen_mod.f - Module for solving 1-D eigenvalue problems. See eigen.readme for more information.
• secant.f - Secant root finder (called by eigenmod).
• numerov.f - Numerov integrator (called by eigenmod).
• pot_mod.f - Morse, Lennard-Jones, and Coulomb potentials.
• schro1d.f - Main program.
• schro1d_variables.f - Module for global variables.

• schro1d_input_examples

Atom calculations in the local density approximation

• eigen_mod.f - Module for solving 1-D eigenvalue problems. See eigen.readme for more information.
• secant.f - Secant root finder (called by eigenmod).
• numerov.f - Numerov integrator (called by eigenmod).
• poisson_mod.f - Module for solving the poisson equation.
• atom.f - Main Program.
• atom_routines.f - Subroutines for main program.
• atom_variables.f - Module for global variables.
• exch_corr_mod.f - Module containing subroutines for calculating exchange and correlation energies and potentials.

• atom_input_examples - sample input parameters for interesting atoms.
• atomhf1.out - ???
• atomhf2.out - HF caluclation on Helium atom.
• atomlda1.out - LDA calculation on a Hydrogen atom. (Kohn-Sham exchange with Ceperley-Alder correlation)
• atomlda2.out - LDA calcualtion on a Helium atom. (Kohn-Sham exchange with no correlation)
• atomlda6.out - ???

Makefile for all the above programs: Makefile. (Heavily commented.)

Compressed tar file for the Koonin project 3 (modified by R. Martin) proj3.tar.gz

Programs for Plane wave calculations for bands in crystals:

• README.
• command for linking.
• fortran file.
• sample inputs.
• sample output - bands in silicon.

Programs for Monte Carlo Calculations:

• Class QMC program (to be used for HW5).
• Compressed tar file qmc.tar.gz (shift-click to save).
• Uncompressed source
• Makefile
• README
• qmc.f
• qmc_mod.f
• wvfn_mod.f
• loop.f
• vmc.f
• dmc.f
• test.f
• advance.f
• branch.f
• random_mod.f
• There is a template module for studying new systems, wvfn_mod.striped, additional information can be found in the README file above.
• Compressed tar file for the Koonin project 8 (slightly modified by R. Martin)

proj8.tar.gz

• blocking program for data analysis by Erik Koch
• Ising Model Examples from Werner Krauth
• Ising Model with single site moves
• Ising Model with cluster moves
• Introduction to Monte Carlo Algorithmslink to text files