Closed DaehoHan closed 1 year ago
Add the momentum rescaling when the dynamics is initialized in MQCXF.
Diverging phase vectors are prevented by adding a small factor to the denominator (kinetic energy).
Needs to deal with the consistency between electronic propagations.
Add the momentum rescaling when the dynamics is initialized in MQCXF.
Diverging phase vectors are prevented by adding a small factor to the denominator (kinetic energy).
Needs to deal with the consistency between electronic propagations.