• Edgar Solomonik's avatar
    Started standardizing examples to make a test suite. Added some fixes to the... · 923c584b
    Edgar Solomonik authored
    Started standardizing examples to make a test suite.  Added some fixes to the mapping framework, specifically for handling issues with SY.
    SH format is now used for SY contractions rather than diagonal rescaling, and it seems to work correctly.
    
    I am seeing slight deviation in the lowest 1-3 significant figures in CCSD/SCF energy from 1 to 2 processes, need to find out if this
    is round off or error.
    923c584b
dt_aux_map.hxx 32.3 KB