Skip to content

[Numerics] semi-local functionals from jax-xc only works with float64 #10

@zekun-shi

Description

@zekun-shi

When using semi-local functionals (e.g. gga_x_pbe) under float32, on some grid point we will have NaN gradients w.r.t. to mo_coeff. If float64 is used we won't get this problem. Some numerical tuning is required.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions