psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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Fix frequency-dependent iterative CPHF #91

Open berquist opened 4 years ago

berquist commented 4 years ago

A bug where the list holding response vectors (self.x) wasn't cleared was hiding the fact that solve_dynamic_iterative was not correct.

codecov-io commented 4 years ago

Codecov Report

Merging #91 into master will decrease coverage by <.01%. The diff coverage is 100%.

berquist commented 1 year ago

It is lost to the ages what the actual problem with the iterative solver was (something with separate response vectors rather than a single combined U?), but I had left this draft in the hopes of referencing another paper or two, but clearly that didn't happen. The code has been done the entire time.