Comments (2)
I think, one way to approach this issue would be to
-
generate a span of function that satisfy the required symmetry property by applying the symmetrization operation
$$ \overline{B}_k(\{r_i\}, \{r_j\}) = B_k(\{r_i\}, \{r_j\}) + S \circ B_k(\{-r_i\}, \{r_j\}),$$
to an equivariant ACE basis
$B_k,, k=1,\dots, N_{\rm basis}$ . -
follow the usual steps to convert this set of functions to a basis, i.e., compute the Gramian for the such obtained set of functions and then obtain coupling coefficients from the corresponding SVD.
However, I am not sure where exactly (and if at all?) in the ACE.jl code base we should include this.
from ace.jl.
If I understand correctly we encountered a similar (or same?) issue in ACEhamiltonians
implementation, which raised from the fact that
or say,
This was currently fixed in the ACEhamiltonians
package rather than in ACE
, by editing the A2Bmap
of the mentioned
to be the new symmetric basis.
This introduces potentially new linear dependence which can be removed by adopting another SVD.
from ace.jl.
Related Issues (20)
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from ace.jl.