Adding explicit input occupancies and stabilizing virtual states in moldft

[lratcliff]

• Added the option of explicitly specifying the input occupancies in moldft, enabling core hole calculations.

• Changed the scheme for gradually decreasing the number of requested virtual states from reducing by a factor to a fixed step. Increases flexibility and stability.

[robertjharrison]

Cool! I was wanting exactly that. I will be able to look at the PR this weekend ... I just arrived in Japan and am buried with proposal stuff. Also note I fixed a bug in the orthog related to virtuals so they should now converge just fine assuming u r using canonical solver which is forced if nva or b are nonzero.

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On Wed, Jan 9, 2019, 4:02 AM lratcliff ***@***.*** wrote: - Added the option of explicitly specifying the input occupancies in moldft, enabling core hole calculations. - Changed the scheme for gradually decreasing the number of requested virtual states from reducing by a factor to a fixed step. Increases flexibility and stability. ------------------------------ You can view, comment on, or merge this pull request online at: #307 Commit Summary - Adding option for explicit input occupancies in moldft, e.g. for core hole calculations - More stable approach to gradual decreasing virtual states in moldft File Changes - *M* src/apps/chem/CalculationParameters.h <https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-0> (64) - *M* src/apps/chem/SCF.cc <https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-1> (51) - *M* src/apps/chem/SCF.h <https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-2> (62) Patch Links: - https://github.com/m-a-d-n-e-s-s/madness/pull/307.patch - https://github.com/m-a-d-n-e-s-s/madness/pull/307.diff — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#307>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AHMgPSL6ktjyIJ64O6AMPDEiz2dlphk8ks5vBOtOgaJpZM4Z2FYs> .