Optimized create vself bins by using truncated images.

dftfeDevelopers / dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

https://sites.google.com/umich.edu/dftfe

Other

123 stars 35 forks source link

Optimized create vself bins by using truncated images. #13

Closed dsambit closed 6 years ago

dsambit commented 6 years ago

Changes are made in force class corresponding to the create vself bins optimization. ctests passed. @phanimotamarri we do have a ctest with multiple atom bins. Nevertheless, I tested on the demo example 2 which has multiple bins.

phanimotamarri commented 6 years ago

ctests passed and 4x4x4 Mg HCP periodic and MoS2 semi-periodic also passed!