B7. What is the ‘Kinetic energy check’ that appears after VMC equilibration? Why does it say that the gradient or Laplacian is ‘poor’? What does it mean if it fails?

In this check, CASINO computes the numerical gradient and Laplacian of the wave function at a VMC-equilibrated configuration by finite differences with respect to the position of an electron. The results are compared against the analytic gradient and Laplacian, which are used in the computation of kinetic energies all over CASINO.

CASINO reports the degree of accuracy to which the numerical and analytical derivatives agree using four different levels: optimal, good, poor and bad. Each of these correspond to a relative difference of <1E-7, <1E-5, <1E-3, and >1E-3, respectively. If the accuracy is ‘bad’, the test reports a failure, and the analytical and numerical gradient and Laplacian are printed, for debugging purposes.

This check should detect any inconsistencies between the coded expressions for the values, gradients and Laplacians of orbitals, Jastrow terms and backflow terms, as well as inconsistencies in the process of calculating kinetic energies and wave-function ratios. Therefore it’s reassuring to see that a given wave function passes the kinetic energy test.

However there are cases where the results from the test should not be taken too seriously:

– The thresholds defining the optimal/good/poor/bad levels are arbitrary. For small systems they seem to be a good partition (one usually gets good or optimal), but for large systems the procedure is bound to become more numerically unstable and the thresholds may not be appropriate. Thus a ‘poor’ gradient or Laplacian need not be signalling an error.

– For ill-behaved wave functions (e.g. after an unsuccessful optimization) it is not uncommon for the check to report a failure (‘bad’ level). This is not a bug in the code, you’ll just need to try harder at optimizing the wave function.

Please log in to rate this.
0 people found this helpful.

Category: B: Using CASINO

← Frequently Asked Questions

Leave a Reply