theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Fix memory issue involving orb_solver #36

Closed kimt33 closed 7 years ago

kimt33 commented 7 years ago

Hamiltonian is transformed and the energy is checked. This means that if we are scanning for a good energy, then the original hamiltonian needs to be stored somewhere.

Before, the original hamiltonian was kept constant by making deepcopy of the hamiltonian for every energy evaluation. Now, the hamiltonian is simply rotated back by the same amount. Hopefully, there are no overflow problems