Ability to change the total number of orbitals.#1
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danielhollas wants to merge 11 commits intocxlsmiles:masterfrom
Open
Ability to change the total number of orbitals.#1danielhollas wants to merge 11 commits intocxlsmiles:masterfrom
danielhollas wants to merge 11 commits intocxlsmiles:masterfrom
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It is not used anyway as per commit 29856a0.
+ add possibility to set n_mo manually in input.txt (control section) This is usefull for bigger systems for which the number of ints is too big to fit in RAM. It would be good to reduce RAM usage in the future, there is definitely room for improvement.
+ use globals more wisely in read_hf_data module
Program would segfault due to incorrect array indexing
This is critical for larger systems that will otherwise consume huge chunks of RAM for 2e integrals. We could do even better cause we do not need most of the 2e integrals so we could store the sparse 2e matrix in a more clever way, for example by reindexing virtual orbitals and working only with (n_ov+1) x (n_ov+1) matrix for each diagonalization step.
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Hi @cxlsmiles!
I've made a couple small changes in your code. If you are interested you can merge them to your repo (I think should be pretty easy just by pushing a button).
The biggest change: ability to manually set the total number of MOs via n_mo parameter in input.txt
This is super useful for larger systems such as water pentamer where the orbitals cannot fit to RAM.
To make this work, I modified the subroutine that reads the MOs so that it automatically skips the orbitals with the index out of bounds (which would otherwise crash the code). This should be a backwards-compatible change but let me know if you have concerns.
I tried to make commits pretty small but let me know if some change is unclear.
I hope you're doing well! 🙂