psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Fixes bug in initialisation of ADC guess vectors #121

Closed obackhouse closed 2 years ago

obackhouse commented 2 years ago

Description

When initialising the guess vectors for ADC, an identity matrix in the full space was briefly initialised, which is O(N^6) and O(N^8) in memory for IP/EA- and EE-ADC(2), respectively (!). This oversight is fine for these small examples but is very bad if people wanted to use the code as a reference for larger systems!

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Status