-
Notifications
You must be signed in to change notification settings - Fork 46
feat: TDDFT-ris store Tia Tij Tab in RAM #461
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
Conversation
gpu4pyscf/tdscf/ris.py
Outdated
|
||
siz_p = C_p.shape[1] | ||
siz_q = C_q.shape[1] | ||
|
||
upper_inv_eri2c = lower_inv_eri2c[intopt._aux_ao_idx,:][:,intopt._aux_ao_idx].T.copy() |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
upper_inv_eri2c = lower_inv_eri2c[intopt._aux_ao_idx, intopt._aux_ao_idx[:,None]]
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Amazing broadcasting and indexing... I have not fully understand the mechanism but I did test out that lower_inv_eri2c[intopt._aux_ao_idx, intopt._aux_ao_idx[:,None]] does not need an extra transpose :-)
self.device = mf.device | ||
|
||
self._in_ram = in_ram |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
The value of this parameter and some of the parameters (spectra, out_name, etc.) are not printed anywhere. They can be logged in the build() function. Some attributes like n_occ, n_vir should also be dumped into the log at INFO level
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
yes, n_occ, n_vir and many other attributes are printed out in build()
TODO: