pyPRISM.closure packageΒΆ

While the PRISM equation specifies the base PRISM formalism, we need additional equations called closures to numerically solve the PRISM equations for \(\hat{H}(k)\) and \(\hat{C}(k)\). Closures provide a mathematical relation between the direct correlation function \(c(r)\), the pairwise interaction potential \(u(r)\), and, often, the total correlation function \(h(r)\). Since the closures include \(u(r)\), it is through these closures that the chemical details of the system are specified.