chemtools.toolbox.conceptuallocal.BaseLocalTool

class chemtools.toolbox.conceptuallocal.BaseLocalTool(density_zero, density_plus, density_minus, n0)[source]

Base class of local conceptual DFT reactivity descriptors.

Initialize class.

Parameters:
  • density_zero (np.ndarray) – Electron density of \(N_0\)-electron system, i.e. \(\rho_{N_0}\left(\mathbf{r}\right)\).
  • density_plus (np.ndarray) – Electron density of \((N_0 + 1)\)-electron system, i.e. \(\rho_{N_0 + 1}\left(\mathbf{r}\right)\).
  • density_minus (np.ndarray) – Electron density of \((N_0 - 1)\)-electron system, i.e. \(\rho_{N_0 - 1}\left(\mathbf{r}\right)\).
  • n0 (float) – Reference number of electrons, i.e. \(N_0\), which corresponds to the integral of density_zero over all space.
n0

Reference number of electrons, i.e. \(N_0\), corresponding to density_zero.

density_zero

Electron density of \(N_0\)-electron system \(\rho_{N_0}(\mathbf{r})\).

density_plus

Electron density of \((N_0+1)\)-electron system \(\rho_{N_0+1}(\mathbf{r})\).

density_minus

Electron density of \((N_0-1)\)-electron system \(\rho_{N_0-1}(\mathbf{r})\).