Questions tagged [python]

A general purpose high-level programming language that emphasizes ease of code syntax and readability.

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13
votes
3answers
8k views

Understanding how Numpy does SVD

I have been using different methods to calculate both the rank of a matrix and the solution of a matrix system of equations. I came across the function linalg.svd. Comparing this to my own effort of ...
10
votes
2answers
525 views

Eigenvectors of a small norm adjustment

I have a dataset that is slowly changing, and I need to keep track of eigenvectors/eigenvalues of its covariance matrix. I've been using scipy.linalg.eigh, but it'...
20
votes
6answers
47k views

Python vs FORTRAN

Which one is better: FORTRAN or Python? And I guess that in both cases you need Gnuplot, am I right? I'm working on a Windows machine at the moment. I'd like to use it to get numerical solutions for ...
17
votes
1answer
5k views

When is Newton-Krylov not an appropriate solver?

Recently I have been comparing different non-linear solvers from scipy and was particularly impressed with the Newton-Krylov example in the Scipy Cookbook in which they solve a second order ...
6
votes
2answers
6k views

Solving coupled differential equations in Python, 2nd order

I have a system of coupled differential equations, one of which is second-order. I am looking for a way to solve them in Python. I would be extremely grateful for any advice on how can I do that! $k$...
2
votes
0answers
296 views

Heisenberg Model python : Specific heat capacity for spin 2

I have the correct plot for specific heat capacity when I am using the formula which is $C_V$ = differentiation of entropy with respect to temperature. However, When I try to calculate $C_V$, by using ...
2
votes
1answer
619 views

How can I evaluate more accurate energy eigenvalues from Schrodinger equation using shooting method?

I am trying to use the "shooting method" for solving Schrodinger's equation for a reasonably arbitrary potential in 1D. But the eigenvalues so evaluated in the case of potentials that do not have hard ...
1
vote
4answers
5k views

Computing the Madelung constant

I am self teaching myself python and computational physics via Mark Newmans book Computational Physics the exercise is 2.9 of Computational Physics I have to compute the Madelung constant. . I have ...
27
votes
1answer
25k views

What is the preferred and efficient approach for interpolating multidimensional data?

What is the preferred and efficient approach for interpolating multidimensional data? Things I'm worried about: performance and memory for construction, single/batch evaluation handling dimensions ...
19
votes
5answers
3k views

Parallel Scientific Computation Software Development Language?

I want to develop a parallel scientific computation software from scratch. I want some thoughts on which language to start. The program involves reading/writing data to txt files and doing heavy ...
25
votes
3answers
16k views

Recommendation for Finite Difference Method in Scientific Python

For a project I am working on (in hyperbolic PDEs) I would like to get some rough handle on the behavior by looking at some numerics. I am, however, not a very good programmer. Can you recommend ...
29
votes
9answers
2k views

What is a good way to run parameter studies in C++

The problem I'm currently working on a Finite Element Navier Stokes simulation and I would like to investigate the effects of a variety of parameters. Some parameters are specified in an input file ...
16
votes
2answers
2k views

(how to) write simulations that run faster?

I have started using python as the programming language for doing all my assignments in CFD. I have a very little experience in programming. I am from mechanical engineering background and am pursuing ...
29
votes
2answers
28k views

Define custom probability density function in Python

Is there a way, using some established Python package (e.g. SciPy) to define my own probability density function (without any prior data, just $f(x) = a x + b$), so I can then make calculations with ...
25
votes
5answers
6k views

What language should I use when teaching an undergraduate course in computer programming?

Going to teach students of undergraduate level a course titled Introduction to Computer Programming. I am confused a bit. In Computational Physics scientists use C/C++ or Python or Fortran,CUDA etc.......
11
votes
2answers
2k views

Efficiency of using petsc4py vs. c/c++/fortran

How much slower is petsc4py vs c/c++/fortran? I realize it will depend significantly on the code being executed, but what about something simple like a matrix-vector product?
11
votes
4answers
20k views

Visually appealing ways to plot singular vector fields with matplotlib or other foss tools

What is the best way to get a visual appealing plot of a singular vector field (if you want to visualize also the field strength). As an example I am playing with the electric fields of two point ...
7
votes
2answers
3k views

How to compute the wavelet approximation of a function?

For the function $f(x)=x$, how to compute the wavelet approximation using Haar basis? I'm new to wavelet, I'm looking for a package which will do something like this ...
16
votes
3answers
4k views

Python OSS alternatives for Matlab Neural Network Toolbox. Any intercomparisons?

I'd like to be independent of commercial software for my scientific work. I find a dependence an commercial packages such as Matlab and its toolboxes unsatisfactory, because I do not know if I will ...
13
votes
2answers
11k views

What is the fastest way to compute all eigenvalues of a very big and sparse adjacency matrix in python?

I'm trying to figure out if there is a faster way to compute all the eigenvalues and eigenvectors of a very big and sparse adjacency matrix than using scipy.sparse.linalg.eigsh As far as I know, this ...
7
votes
6answers
8k views

Python implementations of Gillespie's direct method

I'm looking for a decent implementation of Gillespie's Direct Method in Python, as if I code the algorithm myself I'm nigh positive I'll do it inefficiently. Anyone have a favorite?
8
votes
2answers
12k views

Rearrange an ordinary matrix to block diagonal form

Is there an algorithm to rearrange a matrix into block diagonal form, given that the matrix is block diagonal in nature but randomized with an unwise choice of basis? In particular, are there any ...
7
votes
1answer
4k views

Poisson equation with Neumann boundary conditions

I'm trying to solve the Poisson equation with pure Neumann boundary conditions, $$ \nabla^2\phi = \rho \quad in \quad \Omega\\ \mathbf{\nabla}\phi \cdot \mathbf{n} = 0 \quad on \quad \partial \Omega $$...
3
votes
1answer
1k views

Comparing Algorithmic complexity, ODE Solvers (Big O)

I am currently using the following three methods to solve differential equations: 4th order Runge Kutta Method Euler Method Internal scipy methods: ...
10
votes
6answers
1k views

Soft Question: Where does Python fit into the picture?

So I've been debating whether or not I should bother learning Python. From speaking with my professors, Matlab seems to be the common language used in applied mathematics/computational science as far ...
8
votes
1answer
19k views

scipy.optimize.fmin_bfgs: "Desired error not necessarily achieved due to precision loss"

I am getting the warning in the post subject when attempting to optimize a function in Python with the scipy.optimize.fmin_bfgs function. The complete output: Warning: Desired error not necessarily ...
7
votes
4answers
21k views

Plot integral function with scipy and matplotlib

I want to plot a numerical integral function of some function $f$ using scipy and matplotlib. How can I do this? I tried the ...
5
votes
1answer
3k views

Logistic regression with Python

I am trying to code up logistic regression in Python using the SciPy fmin_bfgs function, but am running into some issues. I wrote functions for the logistic (...
3
votes
2answers
2k views

How to plot orbit of binary star and calculate its orbital elements?

I have a set of dates, position angles ($\theta$) and angular separations ($\rho$) for visual binary star. For example: ...
1
vote
1answer
142 views

How to generate the convolution of f(x, y) with a parametric function g(t), x(t), y(t) in Python? (Something better than this brute-force sum)

The answer to Convolute a gaussian kernel with a large array of off-grid centroids without looping? (how to make "A Thousand (Gaussian) Points of Light" ) involves summing a 3D array over ...
8
votes
1answer
4k views

Numerical evaluation of an elliptic integral in python

Goal: I need to evaluate numerically an integral of the following form: $$ \int_0^\infty \frac{dx}{(a^2+x)\sqrt{(a^2+x)(b^2+x)(c^2+x)}} $$ where $a,b,c \in \mathbb{R}$ are in the interval $(1,1000)$....
7
votes
2answers
3k views

Efficiently finding all (x,y,z) points within certain distance of point P

I am using Python, and I have a Pandas dataframe with hundreds of thousands, if not millions, of $(x,y,z)$ coordinates. I am looking to find an efficient method to index the original dataframe so that ...
7
votes
3answers
1k views

Finding the first N roots of transcendental equation

I need to find the first $n$ roots of the transcendental equation \begin{equation} F(k) = J_m'(kr)Y_m'(k)-J'_m(k)Y'_m(kr) \end{equation} for integer values of $m$ and any $r \in [0,1)$ where $J'$ ...
5
votes
1answer
944 views

Compute lengths of the longest edge of each cell

Having mesh = UnitSquareMesh(2, 2) Q = FunctionSpace(mesh, 'DG', 0) this works as expected ...
5
votes
1answer
166 views

Algorithm to factorize matrix whose many rows are already of upper triangular form?

I have a matrix whose many rows are already in the upper triangular form. $$\begin{bmatrix} x_{11} & x_{12} & x_{13} & x_{14} & x_{5} \\ 0 & x_{22} & x_{23} & x_{...
4
votes
1answer
2k views

Python: Grid with step control ODE solver

I have a problem in physics formulated via an ODE. Now I like to solve it numerically using Pythons scipy.integrate and the therein complex_ode. I figured out how and it works but now I like to ...
3
votes
1answer
130 views

Evaluate 3D Shape Descriptor

I'm trying to create my own 3d shape descriptor, the idea is that how I may evaluate how much my descriptor is well and good? What I checked is that they evaluate descriptors through shape matching, ...
3
votes
1answer
1k views

How can I solve wave equation for circular membrane in polar coordinates?

The original equation is $$\frac{1}{c^2} \frac{\partial^2 u}{\partial t^2} = \frac{\partial^2 u}{\partial r^2} + \frac{1}{r}\frac{\partial u}{\partial r} + \frac{1}{r^2}\frac{\partial^2 u}{\partial \...
3
votes
3answers
222 views

Convolute a gaussian kernel with a large array of off-grid centroids without looping? (how to make "A Thousand (Gaussian) Points of Light" )

For a finite object size diffraction simulator, I need to generate arrays which are the sum of thousands of instances of a Gaussian (or other) 2D kernel at centroids that will not fall in any ...
1
vote
2answers
258 views

vtk python visualizing scalar data on quad mesh

I'd like to visualize scalar data located on the nodes of a quad mesh (2D) using VTK in Python3. The closest example I've found is vtk quad mesh, but it only seems to visualize the mesh, not data on ...
1
vote
2answers
4k views

Python implementation for Frechet Distance

I am working on a trajectory analysis project using python and its data science related libraries. I am planning to implement Frechet Distance algorithm for trajectory analysis, each trajectory has ...
1
vote
0answers
11k views

Using scipy.quad to calculate difficult integral

When evaluating the integral below in python using scipy.quad I get the following warning: UserWarning: The maximum number of subdivisions (50) has been achieved. If increasing the limit yields no ...
14
votes
3answers
2k views

How to express this complicated expression using numpy slices

I wish to implement the following expression in Python: $$ x_i = \sum_{j=1}^{i-1}k_{i-j,j}a_{i-j}a_j, $$ where $x$ and $y$ are numpy arrays of size $n$, and $k$ is a numpy array of size $n\times n$. ...
7
votes
2answers
5k views

FEniCS: how to specify boundary conditions on a circle inside 2D mesh

I would like to numerically find a mutual capacitance of two stripes of metal on the opposites sides of a cylinder. The problem is obviously a 2D Laplace equation. I would like to find the potential ...
6
votes
4answers
2k views

Efficient eigen-decomposition of covariance matrix

I am looking for an C/C++/Python algorithm implementation that calculates eigenvalues and eigenvectors of a symmetric, positive semidefinite covariance matrix. A general-purpose eigen-decomposition ...
6
votes
2answers
943 views

Python package for (adaptive) function plotting

Are there any mature Python packages that can plot functions, and possibly use adaptive sampling? I am looking to pass only a function (can be a numerical black box) and a range, and expect a plot as ...
5
votes
0answers
462 views

Symmetric sparse direct solvers in scipy

scipy.linalg.solve, in its newer versions, has a parameter assume_a that can be used to specify that the matrix $A$ is symmetric ...
4
votes
0answers
409 views

Iteratively finding both left and right eigenvectors for non-symmetric complex matrix

I have a complex, non-Hermitian matrix $\mathbf{A}$, for which I need to find a few eigenvalues and eigenvectors in the generalised eigenvalue problem: $$\mathbf{A}\cdot \mathbf{x} = \lambda \mathbf{...
3
votes
1answer
776 views

My calculated laser pulse duration is too large. Where am I wrong?

I am currently writing a small Python script to estimate the pulse duration from the optical spectrum. At the end, the idea is to observe the effects of the spectral phase on the pulse duration and ...
3
votes
1answer
3k views

Solving Advection (Convection) - Diffusion - Reaction Partial Differential Equation in Python

I am looking for library written in Python which will enable me to solve the coupled nonlinear equations which looks like: I need the library which will enable me to couple this solver to other ...