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

Add I/O for determinants #91

Merged
merged 36 commits into from
Apr 23, 2022
Merged

Add I/O for determinants #91

merged 36 commits into from
Apr 23, 2022

Conversation

q-posev
Copy link
Member

@q-posev q-posev commented Apr 22, 2022

Determinants are stored as lists of int64 bit fields for up- and down-spin electrons. CI coefficients are stored per state, namely one has to use trexio_set_state(file, state_id) function to read/write CI coefficients of state state_id.

Also implemented helper functions trexio_to_orbital_list and trexio_to_orbital_list_up_dn functions to convert a given determinant into a list of orbitals per spin component and for both components, respectively.

Added groups:

  • state
  • determinant

Note:

@q-posev q-posev requested a review from scemama April 22, 2022 11:51
@scemama scemama merged commit 5ca632a into master Apr 23, 2022
@scemama
Copy link
Member

scemama commented Apr 23, 2022

Awesome!

@q-posev q-posev deleted the add-determinants branch May 18, 2022 09:33
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Warnings when compiling
2 participants