Commit 21c1ba0
committed
Fix(input): remove nspin=4 guard on gint_precision to enable mixed-precision
The gint mixed-precision path (mix/single) was artificially blocked
for nspin=4, but the DeltaSpin subspace code already supports fp32
GEMM with proper cast_down/cast_up. Remove the guard.
Test (LCAO nspin=4 DeltaSpin subspace gga_grad=3):
- double precision: Etot = -6267.46519 eV, Stress_xx = -1103.396 kbar
- mix precision: Etot = -6267.46517 eV, Stress_xx = -1103.396 kbar
- Difference: ~2e-5 eV, stress identical1 parent 306bb14 commit 21c1ba0
1 file changed
Lines changed: 1 addition & 6 deletions
Lines changed: 1 addition & 6 deletions
| Original file line number | Diff line number | Diff line change | |
|---|---|---|---|
| |||
763 | 763 | | |
764 | 764 | | |
765 | 765 | | |
766 | | - | |
767 | | - | |
768 | | - | |
769 | | - | |
770 | | - | |
771 | | - | |
| 766 | + | |
772 | 767 | | |
773 | 768 | | |
774 | 769 | | |
| |||
0 commit comments