Since density fitting has less orbitals on large lambda auxiliary basis, reduced M number is reasonable, accelerating the construction and inversion of the Hessian matrix.
It is now only implemented for density-response and is not optional.
The plan is to enable optional reduced M number for both density and density-response, together with a complete test on model training cost and prediction performance.
Note:
- The key variable is
Mcutsize. Print it when it is constructed.
- Introduce parameter
inp.gpr.Mtype = "uniform" | "Gaussian".
Since density fitting has less orbitals on large lambda auxiliary basis, reduced M number is reasonable, accelerating the construction and inversion of the Hessian matrix.
It is now only implemented for
density-responseand is not optional.The plan is to enable optional reduced M number for both
densityanddensity-response, together with a complete test on model training cost and prediction performance.Note:
Mcutsize. Print it when it is constructed.inp.gpr.Mtype = "uniform" | "Gaussian".