Closed jiangtong1000 closed 1 year ago
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Cool! Can we use a threshold such as 1e-12 rather than exactly 0? Since they are float numbers
Cool! Can we use a threshold such as 1e-12 rather than exactly 0? Since they are float numbers
yea, but maybe it's better to let the screening of integrals happen outside the source code. (set by User)
Makes sense. LGTM, thanks!
When constructing the qc mpo, simply discard useless loops which are very time consuming by picking only non-zero integrals. Take the example of H-50 (100 spin orbitals), this trick speeds up thousands of times.