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

Consistent way to deal with Raffenetti type integrals #79

Open
leethomo86 opened this issue Sep 13, 2020 · 0 comments
Open

Consistent way to deal with Raffenetti type integrals #79

leethomo86 opened this issue Sep 13, 2020 · 0 comments

Comments

@leethomo86
Copy link
Contributor

At the moment Raffenetti 1, 2 and 3 integrals are read off disk separately, even though they are frequently used together. This can lead to inconsistencies where a vector of MQC_2ERIs type have to passed to a subroutine. It would be better to deal with Raffenetti types automatically within the MQC_2ERIs procedures, but then we might lose flexibility that we get treating Raffenetti types separately. Anyway, I propose changing the code so that there is different Raffenetti types are stored in MQC_2ERIs as with do for MO 2ERIs. Any thoughts?

hphratchian added a commit that referenced this issue Sep 9, 2024
Fixed ubuntu compile failure in mqc_binary.
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

No branches or pull requests

1 participant