This is part of the ves module
It is only available if you configure PLUMED with ./configure –enable-modules=ves . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Chebyshev polynomial basis functions.

Use as basis functions Chebyshev polynomials of the first kind \(T_{n}(x)\) defined on a bounded interval. You need to provide the interval \([a,b]\) on which the basis functions are to be used, and the order of the expansion \(N\) (i.e. the highest order polynomial used). The total number of basis functions is \(N+1\) as the constant \(T_{0}(x)=1\) is also included. These basis functions should not be used for periodic CVs.

Intrinsically the Chebyshev polynomials are defined on the interval \([-1,1]\). A variable \(t\) in the interval \([a,b]\) is transformed to a variable \(x\) in the intrinsic interval \([-1,1]\) by using the transform function

\[ x(t) = \frac{t-(a+b)/2} {(b-a)/2} \]

The Chebyshev polynomials are given by the recurrence relation

\begin{align} T_{0}(x) &= 1 \\ T_{1}(x) &= x \\ T_{n+1}(x) &= 2 \, x \, T_{n}(x) - T_{n-1}(x) \end{align}

The first 6 polynomials are shown below


The Chebyshev polynomial are orthogonal over the interval \([-1,1]\) with respect to the weight \(\frac{1}{\sqrt{1-x^2}}\)

\[ \int_{-1}^{1} dx \, T_{n}(x)\, T_{m}(x) \, \frac{1}{\sqrt{1-x^2}} = \begin{cases} 0 & n \neq m \\ \pi & n = m = 0 \\ \pi/2 & n = m \neq 0 \end{cases} \]

For further mathematical properties of the Chebyshev polynomials see for example the Wikipedia page.

Compulsory keywords
ORDER The order of the basis function expansion.
MINIMUM The minimum of the interval on which the basis functions are defined.
MAXIMUM The maximum of the interval on which the basis functions are defined.
DEBUG_INFO ( default=off ) Print out more detailed information about the basis set. Useful for debugging.

( default=off ) Calculate basis function integral for the uniform distribution numerically. Useful for debugging.


Here we employ a Chebyshev expansion of order 20 over the interval 0.0 to 10.0. This results in a total number of 21 basis functions. The label used to identify the basis function action can then be referenced later on in the input file.