QMCPACK / QMCPACK/qmcpack

Separate up/down bases desirable for 1RDM

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#990 2 comments 0 reactions 0 assignees View on GitHub
enhancement
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C++
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Description

The 1RDM currently projects both the up and down sub-matrices onto a single user-specified orbital basis. A single basis may be very slow to converge for some cases, for example if one selects the basis to be a set of up orbitals (occupied and unoccupied) for an AFM state. In this case the down d-orbitals would take many, many unoccupied up states to be well described.

It may be desirable to enable the evaluation of up/down sub-matrices on separate, rapidly convergent bases, such as the corresponding up/down orbital sets coming from DFT. This complicates the post-processing and analysis somewhat since the up/down overlap matrix is then required, but this small complication is likely to be well worth the gains in efficiency, memory, and the likely cycle of trial and error that would ensue from including too few states in a single basis.

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