Questions tagged [python]

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

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Propagation of a Gaussian beam using FFT

I am trying to simulate the propagation of a gaussian beam through a lens using an FFT approach. I tried to implement the approach described by Couairon in this paper at page 43: https://link....
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1answer
101 views

Efficient ways to numerically evaluate matrix exponentials

What are some computationally efficient ways to solve matrix exponentials, i.e. functions of the form : f(X)=$e^{X}$, where X is a square matrix ? So far I have been able to diagonalise some ...
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55 views

Calculation of Mean Square Displacement for Brownian dynamics system with Lennard Jones interactions in python3

I have a problem getting a sensible result for the Mean Square Displacement (MSD) for a simulation of $N$ particles under Brownian dynamics with Lennard-Jones interaction between them with or without ...
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3answers
4k views

How much more work is it to code math models in Python, compared to working with Matlab?

If one had to code up a new dynamical system for a research group at a university, and the university has a Matlab total headcount license so that one could code in Matlab, are there any benefits to ...
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2answers
47 views

Implementing Gelfand’s formula for the spectral radius in Python - lack of convergence

For context: Gelfand's formula for the spectral radius is $\lim_{k\rightarrow \infty}|A^k|^{1/k}$ where $|\cdot|$ is any well-defined operator norm. I naively coded a function to calculate the $k$th ...
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85 views

Numerically solving a partial differential equation in python with Runge Kutta 4

I'm supposed to solve the following partial differential equation in python using Runge-Kutta 4 method in time. $$ \frac{\partial}{\partial t}v(y,t)=Lv(t,y) $$ where $L$ is the following linear ...
2
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1answer
52 views

Numerical Solution to Rayleigh Plesset Equation in Python

I have been trying to numerically solve the Rayleigh-Plesset equation for a sonoluminescence bubble in Python. You can read about this phenomenon here: https://iopscience.iop.org/article/10.1088/0143-...
5
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1answer
75 views

How do I globally change the precision of a piece of code in Python to debug it?

I am solving a system of non-linear equations using the Newton-Raphson method in Python. This involves using the solve(Ax,b) function (...
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1answer
67 views

Solving differential equation in Python with discretized variable coefficients

I am trying to solve a differential equation with discretized variable coefficients which are calculated from a time serie. In this case the Runge-Kutta step size is fixed by the frequency in the time ...
2
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1answer
53 views

How to set up a time-dependant matrix for an ODE to be solved using python?

I want to solve a problem numerically in python like this: $$ y(t)' = \mathbf{M}(t)y ,\\ y(0) = (1,0,0,0 ...) $$ where $y$ is an $n$-dimensional vector and $\mathbf{M}(t)$ is a time-dependant $n \...
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2answers
1k views

Runge-Kutta in the presence of an attractor

Suppose you are solving a system of equations numerically that possesses an attractor (no matter the initial conditions set, all the different solutions will approach a specific set of values that ...
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0answers
108 views

fastest way to compute many small dot products

I have two n-by-3 blocks contiguous in memory ("n vectors of length 3") and I'd like to compute the dot product between each of the rows as fast as possible. In numpy, using ...
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1answer
50 views

How to obtain only the value of my variable using scipy.optimize.minimize

when I minimize a function using scipy.optimize.minimize I get a big list of things as a result, but I would like to only get the value of my variable, this is my code : ...
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1answer
48 views

Attempting to perturb ODE when initial condition is equilibrium point does not work

I have the following system of differential equations: $$ x' = ax- cy + e1 $$ $$y' = by- dx + e2 $$ for variables $x,y$ and parameters $a,b,c,d,e1,e2$. I'd like to solve this in python, which is ...
3
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1answer
66 views

Calculate Transformation Matrix between two sensors

My question is if I can calculate the transformation matrix between two sensors. Each sensor provides a $4\times 4$ matrix for every timestep recorded. The sensors are moving and have some noise in ...
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2answers
87 views

Chebyshev differentiation via FFT with a domain [a,b]

I want to ask something about Chebyshev differentiation via FFT, which can be used to obtain with spectral accuracy the derivative of a smooth function. See for instance this code in python, which ...
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125 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 ...
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0answers
13 views

How to handle system of chemical reactions for a batch reactor SciPy solver

I have a system of chemical reactions where the rate equations represent a batch reactor model. The model is a system of ODEs which is solved with the SciPy ...
3
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2answers
54 views

Optimal line such that maximum points are between an upper and lower boundary

I have some 2D data and would like to find a line $y = mx + b$ such that a maximum number of points from the data is captured within the area between $y = mx + b + margin$ and $y = mx + b - margin$. ...
3
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1answer
114 views

Numerical derivative in python

I am trying to take the numerical derivative of a dataset. My first attempt was to use the gradient function from numpy but in that case the graph of the derivative ...
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1answer
130 views

Getting started with Computational Chemistry

I´m now a chemistry grad student and I feel the need to get involved with computational chemistry and coding in the chemical field (in general). I have a very simple question: What is the best way to ...
4
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1answer
106 views

Do most statistical packages and libraries in high-level programming languages rely on LAPACK for their matrix inversion operations?

Possible an open-ended question, but I am wondering if most statistical packages and libraries, for instance, Stata, R, Python's NumPy and MATLAB rely on LAPACK algorithms to perform matrix operations,...
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1answer
118 views

Runge-Kutta fourth order method. Integrating backwards

I am using a Runge-Kutta fourth order method to solve numerically the usual equation of motion of a background scalar field in curved spacetime with a quartic potential: $\phi^{''}=-3\left(1+\frac{H^{...
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1answer
93 views

Fenics: solving the same PDE multiple times

I am new to Fenics and just started reading the tutorial Solving PDEs in Python. For simplicity, we can refer to simplest example, page 17 (the linear poisson equation), despite not necessary. My ...
3
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1answer
57 views

Weighted QR Implementation

Say I want a QR decomposition of matrix $A$, where orthogonality of $Q$ is with respect to a generic non-degenerate positive-definite bilinear form $\phi$ (in my case, $\phi$ is "defined" by a finite-...
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1answer
92 views

Implementing structured grid boundary conditions using NumPy arrays?

I am making a toy code in Python to solve the advection equation $$u_t + cu_x = 0$$ with, for example, periodic boundary conditions. Background information The numerical grid is specified like this: ...
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0answers
72 views

Runge-Kutta for PID and system in separate calculations without filter

I need to calculate a closed-loop system in Python; specifically, obtain the PID response and then use the output to obtain the system response sample-by-sample with my own loop. For this, I am ...
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0answers
35 views

Implementation of Lanczos method that returns tridiagonal matrix

The Lanczos method can be used to obtain extremal eigenpairs of sparse symmetric or hermitian matrices. I know there are several implementations of the Lanczos method (as well as Arnoldi, Davidson, ...
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0answers
37 views

Least square approximation of a polynomial with a constraint on the derivative in Python

I'm trying to fit a polynomial of the third degree through a number of points. This could be a very simple problem when not constraining the derivative. I found some promising solutions using CVXPY to ...
4
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1answer
126 views

Improve Mandelung constant code

I'm learning and improving my Python skills. I did a program in Python about Mandelung constant. But, I'm having kind of a problem. The Mangelung constant is calculated using this sum: $$ V_{total} =...
2
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1answer
59 views

Can I solve a model in GEKKO with Black Box, Simulated Annealing or GA solvers?

I'm trying to use my current GEKKO model with different solvers methodologies. I don't know if I can also use global optimisation solvers as GA, Simulated Annealing o Differential Evolution. I need ...
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2answers
110 views

How to include penalty in a Objective Function with Python? GEKKO

I'm trying to include a "great M" penalty in my objective function. I want use the entry x vector values as entry values in a function. A fixed maximum value is took initially for the returned value ...
3
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1answer
77 views

Convex optimization with constraints involving matrix inverse

I have the following convex optimization problem. I would like to ask is there any efficient way to solve it in Python? Can I use CVXOPT package? If so, any detailed instruction? Thanks a lot. $$ \...
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2answers
110 views

MINLP with GEKKO - Modeling discrete variables

I'm trying to define a MINLP optimization problem with GEKKO in Python, and I want to use some variables with fixed values. For my first variable, x1, I need to define the following values (as would ...
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0answers
101 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 ...
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1answer
47 views

Doing computations on a very large numpy array: streaming the calculation vs out-of-core memory

I am trying to perform a calculation in numpy that depends on several parameters, and involved the creation of many intermediate arrays. These intermediate steps involve integrals over more parameters....
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0answers
78 views

How to translate Python infinitely big integer into Cython?

I want to factorize very huge numbers (e.g. 100-bits, 200-bits numbers) with Cython. Hi everyone, I implemented the Elliptic Curve Method for factorization into Python 3.6. Now, I want to speed up my ...
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0answers
42 views

Can I use matplotlib to plot the surface of a 3D body?

If Matplotlib could volume render, I would not ask this question. But it can't. Can I however instead use Matplotlib to plot the surface of a 3D body? I.e. is there a way to (i) triangulate the ...
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1answer
143 views

Problem concerning a part of a simulation for the Ising Model

I was wondering if anyone could help me with a simulation in Python (there is a small part of the code where I have a question) about the Ising model. First, I wanted to get the magnetization $M$ ...
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1answer
74 views

What is a good library in Python for correlated fits in both the $x$ and $y$ data?

I have $x$ and $y$ data, both of which have their own covariance matrices. scipy.optimize.curve_fit will accept a covariance matrix for the $y$ data, called ...
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1answer
78 views

Preconditionning for solving a non-linear system of equations with least squares

I am trying to solve a large system of non-linear equations (about a few hundred equations and variable but with less variable than equations). Given that the system is really sparse and large I am ...
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0answers
48 views

Simulate friction arround steady-state point

When simulating a friction dynamic system, I have come to a problem when approaching steady-state. In the example below, a box moves along a surface with a certain friction coefficient: ...
2
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1answer
59 views

Getting Extremal Rays of Cone

So I have a set of linear homogeneous equations $A\vec{x}=0$. I would like to solve this for non-negative solutions. I can solve the system in general and I get the two vectors that span the solution ...
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0answers
17 views

Find all recurring subgraphs/patterns of maximal size in a single undirected, labeled, connected graph

I would like to identify all subgraphs of maximal size (maximum number of nodes) that are recurrent in a single undirected, labeled, connected graph. I provide exemples of input and expected output ...
2
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0answers
55 views

Efficient algorithm to determine the intersection volume of simple convex polyhedra

TLDR: Is there an efficient algorithm to compute the intersection of polyhedra with 8 or fewer vertices? I have two sets of FEM meshes for one geometry (one exhibiting a skin effect). I have to ...
3
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1answer
152 views

Get the roots of a Hermite interpolating polynomial

I am using Python 3.7 to write a program that requires me to calculate the root of the Hermite interpolating polynomial, given two points $\epsilon_0$, $\epsilon_1$, the function ($d(\epsilon_0)$,$d(\...
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0answers
80 views

How to perform local sensitivity analysis for partial differential equations

I am looking for a way to do local sensitivity analysis for PDEs, preferably in Python. I get the impression that discretizing the equation then treating it as an ODE could work; however, would that ...
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1answer
47 views

Draw contour line to represent multiple contours

I have 5 data sets, each includes multiple scatter points. If I use the geom_path function in R, I could obtain 5 contours like the following graph shows. Those five contours are annotated outlines ...
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0answers
56 views

How to get the derivatives of the determinant and inverse of 2nd-order tensor wrt itself in SymPy?

I have a second-order tensor for which I need to compute the derivatives of its determinant and inverse w.r.t. itself. The equations are as follows: $$\frac{\partial \, det(\mathbf{F})}{\partial F_{...
3
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1answer
80 views

Whitening transformation does NOT return a unit covariance matrix

For this question, I am using the following Wiki definition of Matrix whitening: Suppose $X$ is a random (column) vector with non-singular covariance matrix $\Sigma$ and mean 0. Then the ...