Density fitting fails when not incore

BoothGroup / ebcc

Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.

https://boothgroup.github.io/ebcc/

MIT License

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Density fitting fails when not incore #48

Closed obackhouse closed 1 month ago

obackhouse commented 7 months ago

If density fitting integrals are stored on disk via PySCF, subsequent calculations fail to build the integrals. A workaround is to force PySCF to use incore integrals, e.g.

mol.max_memory = 1e9
mol.incore_anyway = True