VMC Optimization (Solid State)¶

Optimization in solids is similar to molecules but requires attention to k-point sampling and finite-size effects.

Optimization Strategy¶

1. Jastrow Optimization: Optimize the Jastrow factor first. The Jastrow factor is often short-ranged and transferable.
2. Orbital Optimization: Optimizing orbitals in solids can be expensive and is sometimes skipped if the DFT orbitals are good enough.

Example¶

%module optwf
    ioptwf      1
    ioptjas     1
    ioptorb     0
    method      'linear'
%endmodule