Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Contract subshells in pretty-printing of spin-configurations #71

Open
jagot opened this issue Jul 8, 2020 · 0 comments
Open

Contract subshells in pretty-printing of spin-configurations #71

jagot opened this issue Jul 8, 2020 · 0 comments

Comments

@jagot
Copy link
Member

jagot commented Jul 8, 2020

Spin-orbitals belonging to the same sub-shell that are adjacent in a spin-configuration should be contracted when pretty-printing, see

@test_broken string.(spin_configurations(c"2s2 2p"s)) ==
["2s² 2p₋₁α",
"2s² 2p₋₁β",
"2s² 2p₀α",
"2s² 2p₀β",
"2s² 2p₁α",
"2s² 2p₁β"]
@test_broken string.(spin_configurations(c"[Kr] 5s2 5p5 ks"s)) ==
["[Kr]ᶜ 5s² 5p₋₁² 5p₀² 5p₁α ks₀α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀² 5p₁β ks₀α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀α 5p₁² ks₀α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀β 5p₁² ks₀α",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀² 5p₁² ks₀α",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀² 5p₁² ks₀α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀² 5p₁α ks₀β",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀² 5p₁β ks₀β",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀α 5p₁² ks₀β",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀β 5p₁² ks₀β",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀² 5p₁² ks₀β",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀² 5p₁² ks₀β"]
@test_broken string.(spin_configurations(c"[Kr] 5s2 5p4"s)) ==
["[Kr]ᶜ 5s² 5p₋₁² 5p₀²",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀α 5p₁α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀α 5p₁β",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀β 5p₁α",
"[Kr]ᶜ 5s² 5p₋₁² 5p₀β 5p₁β",
"[Kr]ᶜ 5s² 5p₋₁² 5p₁²",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀² 5p₁α",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀² 5p₁β",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀α 5p₁²",
"[Kr]ᶜ 5s² 5p₋₁α 5p₀β 5p₁²",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀² 5p₁α",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀² 5p₁β",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀α 5p₁²",
"[Kr]ᶜ 5s² 5p₋₁β 5p₀β 5p₁²",
"[Kr]ᶜ 5s² 5p₀² 5p₁²"]

Possibly related to #23.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

2 participants