"$solveeigenbias" 修訂間的差異

於 2024年9月22日 (日) 22:04 的最新修訂

$solveeigenbias is the command to tell program the ranges of bias to solve the eigen values. Since solving the eigen value is very time consuming, it is not suggested to solve eigen values for all bias. Therefore, we can define the range to solve the eigen value.

Usage:

$solveeigenbias
@vg_start @vg_end @vd_start @vd_end

The program will solve eigen value when @vg_start <= vg<= @vg_end and @vd_start <= vd <= @vd_end

For example:

 $solveeigenvalue
 $solveeigenbias
 2.00  4.00  3.00 7.00
 $eigensetting
 30  30 

The $solveeigenbias setting in GUI interface is here
Press Schrödinger Eigen Solver, check the box, and fill in the fields as needed!

The related commands are:

$solveeigenvalue, $eigensetting, $usefeast, $eigencalEl