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Porting GPU progress

Ye Luo edited this page Aug 31, 2020 · 5 revisions

Particle + Jastrow

Needs to move to GPU without moving data back and forth but support fallback for Jastrow factors running on the host.

Wavefunction

SPO

Name 1w batch Deriv
Spline C2R x x
Spline C2C x x
Spline R2R - -
LCAO

Dets

Name 1w batch Deriv
Single Det x x
Multi Det

Hamiltonian

Drivers

Name 1w batch
VMC x x
DMC x p
Opt x p

Additional refactor

  1. Sanitize memory
  2. Consolidate xml input.
  3. Handle output hdf5.