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| -rw-r--r-- | README.md | 111 | ||||
| -rw-r--r-- | pyproject.toml | 3 | ||||
| -rw-r--r-- | schroedinger/schrodinger_solve.py | 2 |
3 files changed, 113 insertions, 3 deletions
@@ -1 +1,110 @@ -hello +# Installation +## Dependencies +Schroedinger was build and tested using the following dependency list. Any +deviation may result in Schroedinger not working properly + +- python 3.12+ +- matplotlib 3.8.2 +- numpy 2.0.0 +- scipy 1.12.0 +- build (optional, wheel creation) +- sphinx 5.1.1 (optional, documentation) +- sphix book theme (optional, documentation) + +## Compile +To compile schroedinger and generate a wheel package in the `dist` folder run + + python -m build -w + +## Documentation +Documentation is stored in the `docs` folder and can be generated by running + + cd docs + make html + +# schrodinger\_solve +Solves the one-dimensional, time independent Schroedinger's equation for a given +system and generates files with the energies, potential, wave functions and +expectation value of the position of the particles. schrodinger\_solve takes a +file describing the parameters to use and the potential (see below for file +format). + +## Usage + schrodinger_solve [-h] [-o OUTPUT_DIR] filename + +## Options + positional arguments: + filename File describing the system to solve + + options: + -h, --help show this help message and exit + -o OUTPUT_DIR, --output-dir OUTPUT_DIR + Output directory for the results + +## Input file format +The input file format consist of a five line header followed by a csv style, two +column table describing the potential. Lines in the header that specify multiple +parameters are separated by whitespace characters (tab or space). Parameters +must be given in a fixed order. Comments discard the rest of the line and +may be added with a `#` character. An empty line is discarded and the next +non-empty line specifies the next parameter. A concrete example is given below. + + <mass> + <x-min> <x-max> <n-points> + <first-eigenvalue> <last-eigenvalue> + <interpolation-type> + <n> + <x1> <y1> + <x2> <y2> + ... + <xn> <yn> + +- mass: (real) Mass of the particle +- x-min, x-max: (real) Solution interval +- n-points: (integer) Number of points in the discretization of the solution + interval +- first-eigenvalue, last-eigenvalue: (integer) Interval of energy eigenvalues to + generate + +Further examples can be found in the subfolders inside `test` + +# schrodinger\_plot + +Plots the solutions of schrodinger\_solve. Visualises the given potential +together with the eigenstates and the probability density. Also plots the +standard deviation of each energy level. + +Solutions of schrodinger_solve must be in a directory together for +schrodinger\_plot to visualise them. Solution files must keep names given by +schrodinger\_solve. + +The plot generated by schrodinger_plot can be altered with different scale and +axis limits to better visualize the solution. If no custom scale or limits are +given schrodinger\_solve will limit the plot by the limits of the potential as +well as the energies of the solution for a better initial result. + +## Usage + schrodinger_plot.py [-h] [-s SOLUTION_DIR] [-o OUTPUT_DIR] [--show SHOW] [-e EXPORT] [--scale SCALE] [-x XLIM] [-y1 ENERGY_LIM] [-y2 UNCERTAINTY_LIM] +## Options + -h, --help show a help message + -s SOLUTION_DIR --solution_dir + the path of the solution directory (default: None) + -o OUTPUT_DIR --output_dir + the path where the pdf should be saved (default: None) + --show SHOW Boolean, if True the plot is shown directly (default: + True) + -e EXPORT --export + Boolean, if True the plot is exported as a pdf + (default: True) + --scale SCALE Float, scales the wave functions (default: 1.0) + -x XLIM --xlim Limit of the x-axis of the left plot. None or + tuple[float, float] of shape (x_min, x_max)(default: + None) + -y1 ENERGY_LIM --energy_lim + Limit of the y-axis of the left plot. None or + tuple[float, float] of shape (y_min, y_max)(default: + None) + -y2 UNCERTAINTY_LIM --uncertainty_lim + Limit of the y-axis of the right plot. None or + tuple[float, float] of shape (y_min, y_max)(default: + None) diff --git a/pyproject.toml b/pyproject.toml index 27d328b..83ca092 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,8 @@ requires-python = ">= 3.12" dependencies = ["matplotlib", "numpy", "scipy"] maintainers = [{name = "Thomas Albers Raviola", email = "thomasgu@uni-bremen.de"}, {name = "Tim Suhling", email = "timsuh@uni-bremen.de"}] -description = "" +description = "Numerical solver and plotter of solutions to the one-dimensional Schoedinger + equation" readme = "README.md" license = {file = "COPYING"} diff --git a/schroedinger/schrodinger_solve.py b/schroedinger/schrodinger_solve.py index aec63e1..47dce70 100644 --- a/schroedinger/schrodinger_solve.py +++ b/schroedinger/schrodinger_solve.py @@ -14,7 +14,7 @@ from schroedinger import ( Config, build_potential, solve_schroedinger ) -DESCRIPTION='Solve time independent Schrödinger\'s equation for a given system.' +DESCRIPTION='Solve time independent Schroedinger\'s equation for a given system.' def save_wavefuncs( filename: Path, |