Questions tagged [python]

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

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13 votes
3 answers
9k 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
2 answers
566 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'...
0 votes
1 answer
10k views

Python Finite Difference Schemes for 1D Heat Equation: How to express for loop using numpy expression

Hello all, I've recently been introduced to Python and Numpy, and am still a beginner in applying it for numerical methods. I've been performing simple 1D diffusion computations. I suppose my ...
20 votes
6 answers
51k 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 ...
  • 413
17 votes
1 answer
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 ...
  • 5,299
7 votes
1 answer
5k views

Poisson equation with Neumann boundary conditions

I'm trying to solve the Poisson equation with pure Neumann boundary conditions, $$ \nabla^2\phi = \rho \quad in \quad \Omega\\ \mathbf{\nabla}\phi \cdot \mathbf{n} = 0 \quad on \quad \partial \Omega $$...
6 votes
2 answers
10k 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! $k$...
3 votes
1 answer
2k 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 \...
2 votes
0 answers
387 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 ...
  • 21
2 votes
5 answers
6k 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 ...
2 votes
1 answer
977 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 ...
28 votes
1 answer
28k 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
5 answers
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
3 answers
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
9 answers
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
2 answers
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 ...
  • 1,470
32 votes
2 answers
31k 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 ...
  • 1,145
25 votes
5 answers
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.......
12 votes
4 answers
23k 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 ...
  • 283
11 votes
2 answers
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?
  • 1,145
7 votes
2 answers
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 ...
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16 votes
3 answers
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 ...
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15 votes
2 answers
14k 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
6 answers
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?
  • 2,363
3 votes
1 answer
2k 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: ...
  • 133
8 votes
2 answers
13k 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 ...
  • 193
4 votes
0 answers
131 views

How amenable is this 2D Frenkel–Kontorova-like energy minimization problem in Python to the use of a modest PC + GPU? (Heavy reliance on indexing)

@Richard's answer to Going to try to move some of my scipy/numpy calculation to a new GPU, how to avoid disappointing results? is quite helpful, and as promised I've added a simple running example ...
  • 872
10 votes
6 answers
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
1 answer
22k 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 ...
  • 183
7 votes
4 answers
26k 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 ...
  • 231
5 votes
2 answers
1k views

CUDA & Python for numerical integration and solving differential equations

Can anyone please suggest some libraries which allow use CUDA in Python for numerical integration and/or solving of differential equations? My goal is to solve large (~1000 equations) of coupled non-...
5 votes
1 answer
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
2 answers
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: ...
8 votes
1 answer
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
2 answers
4k 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 ...
  • 213
7 votes
3 answers
2k 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 $J'$ ...
  • 873
6 votes
2 answers
2k views

Matrix multiplication accuracy Matlab vs Python

I am translating some Matlab code into Python and I having some problems regarding matrix multiplication accuracy. Assuming we have following data: ...
5 votes
1 answer
180 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_{...
  • 207
5 votes
1 answer
986 views

Compute lengths of the longest edge of each cell

Having mesh = UnitSquareMesh(2, 2) Q = FunctionSpace(mesh, 'DG', 0) this works as expected ...
4 votes
1 answer
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 ...
  • 267
4 votes
1 answer
231 views

Going to try to move some of my scipy/numpy calculation to a new GPU, how to avoid disappointing results?

update: I've refactored the question based on helpful advice in the linked meta. I'm a heavy user of Python's NumPy and SciPy (and not much else) and for years I could run anything I need on my laptop....
  • 872
3 votes
1 answer
224 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, ...
  • 43
3 votes
3 answers
441 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 ...
  • 872
1 vote
2 answers
440 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 ...
  • 448
1 vote
0 answers
13k 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 ...
  • 873
1 vote
1 answer
228 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 ...
  • 872
1 vote
2 answers
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 ...
  • 121
0 votes
2 answers
442 views

Is it possible to partition 2D data into bins such that each bin contains the same number of samples?

I am trying to sort data following a bivariate distribution into a numpy histogramdd, where each bin should contain the same number of data points (to the nearest whole sample). I expect that some ...
  • 117
14 votes
3 answers
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 $n\times n$. ...
  • 1,183
8 votes
2 answers
1k 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 ...
  • 2,580