Omitting CI space construction when "only_ints" is set

qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library

GNU General Public License v3.0

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Omitting CI space construction when "only_ints" is set #211

Closed robert-anderson closed 3 years ago

robert-anderson commented 3 years ago

These are a few very minor modifications which prevent CI solvers generating the whole determinant space before writing integrals to an FCIDUMP file. This was causing the BAGEL to run out of memory for large orbital spaces intended for use with an external FCIQMC program.

shiozaki commented 3 years ago