QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Fixed some indexing issue; added auxiliary basis set control for DF option; added simple printed timings for different processes; added clean_eri function to the be2puffin oneshot to delete eris from scratch after calculation is complete
Fixed some indexing issue; added auxiliary basis set control for DF option; added simple printed timings for different processes; added
clean_erifunction to the be2puffin oneshot to delete eris from scratch after calculation is complete