9 Commits

Author	SHA1	Message	Date
Yubo "Paul" Yang	fa38f3f52f	nexus: eshdf split write_nk() out from kinetic()	2021-08-11 16:14:36 -04:00
Yubo "Paul" Yang	1ebca7c53b	expand eshdf features ... no change to default behavior. Options added: 1. --fnk3d outputs the 3D n(k) to the specified hdf file 2. --ispin=0,1 targets spin channel 3. --ncore and --nval define ``active'' orbitals that contribute to n(k)	2021-08-02 14:28:10 -04:00
Jaron Krogel	2a082b311d	nexus: propagate nexus version query to all executables	2021-03-03 16:09:26 -05:00
M. Chandler Bennett	dd94b1c944	Nexus: Add kpoint index to eshdf output	2020-05-13 16:22:36 -04:00
Jaron Krogel	16c61c57de	nexus: add norm tolerance check and warning	2020-04-16 13:30:18 -04:00
Jaron Krogel	83b1c746d8	nexus: report orbital norms	2020-04-16 13:04:32 -04:00
Jaron Krogel	9fa48b1027	nexus: wrap user errors	2020-04-16 10:47:05 -04:00
Jaron Krogel	427183edc8	nexus: basic eshdf kinetic capabilities	2020-04-16 09:56:43 -04:00
Jaron Krogel	6cac907b6f	nexus: initial scaffolding for eshdf tool	2020-04-16 08:04:42 -04:00