Adding initial code for VA. generates the variable needed down the line from gradients and makes a sanity check by recalculating the frequencies based on our calculated force constants.
Adding initial code for VA. generates the variable needed down the line from gradients and makes a sanity check by recalculating the frequencies based on our calculated force constants.

exa-analytics/exatomic,exa-analytics/atomic,exa-analytics/atomic,exa-analytics/exatomic,exa-analytics/exatomic,exa-analytics/exatomic