NC multiprojectors in UPF v1
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
Libpspio |
Triaged
|
Medium
|
Unassigned |
Bug Description
Multiprojectors for NC PP are supported by QE:
It is possible to generate PP's by pseudizing atomic waves, i.e. regular solutions of the radial Kohn-Sham equation, at any energy. More than one such atomic waves of different energy can be pseudized for the same l, resulting in a PP with more than one projector per l (directly produced in the separable form). Note however that the implementation of multiple-projector PP's is correct for US pseudization: NC pseudization is not properly done (a generalized norm-conservation requirement is not accounted for). US pseudization is achieved by setting different NC and US pseudization radii...
From here: http://
I think in the libpspio they are not allowed, and the check is here: upf_read.
CHECK_ERROR(ii == jj, PSPIO_EVALUE);
Maybe introduce another error code for that, not PSPIO_EVALUE ?
Changed in libpspio: | |
importance: | Undecided → Medium |
status: | New → Triaged |
milestone: | none → 0.2.0 |