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Atsushi Togo 2021-11-04 22:07:29 +09:00
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@ -320,10 +320,12 @@ Using `--pinv-solver=[number]`, one of the following solver is chosen:
is the default solver when MKL LAPACKE is integrated or scipy is not
installed.
2. Lapacke `dsyevd`: Larger memory consumption than `dsyev`, but faster. This is
not as stable as `dsyev` but is useful for solving collision matrix with
dense mesh sampling. So this solver has to be used carefully.
3. Numpy's `dsyevd` (`linalg.eigh`). This is not recommended because sometimes a
wrong result is obtained.
not considered as stable as `dsyev` but can be significantly faster than
`dsyev` for solving large collision matrix. It is recommended to compare the
result with that by `dsyev` solver using smaller collision matrix (e.g.,
sparser sampling mesh) before starting solving large collision matrix.
3. Numpy's `dsyevd` (`linalg.eigh`). Similar to solver (2), this solver should
be used carefully.
4. Scipy's `dsyev`: This is the default solver when scipy is installed and MKL
LAPACKE is not integrated.
5. Scipy's `dsyevd`: Similar to solver (2), this solver should be used