aquarius
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devinamatthews
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods...
I'm trying to compile Aquarius on my Fedora 30 laptop, which comes with GCC 9.2.1. After #22 there's no problem finding ctf; instead the compile fails with errors about ambiguities....
All the iterative CC methods appear to use MP2 as an initial guess. I'd really like to be able to telescope out e.g. MP2 ➡️ CCSD ➡️ CCSDT ➡️ CCSDTQ....
I am creating this issue for tracking and posterity. I expect to solve it soon enough. If I've missed something obvious that solves this, please let me know. ``` jhammond@thetalogin1:~/AQUARIUS/aquarius$...
The wiki is not cloned with the source, so users won't get any docs offline if they clone the repo. I recommend that you move most of the wiki page...
It would be convenient and would save many cpu hours to have unit benchmarks for integrals, SCF, and CCSD/T/Q.
Memory usage spikes during calculation of aomoints, outside of CTF write calls (which are now buffered based on available memory). From my email on 2.10.2015, When running w15-cc-pVDZ on 384...
Can you tell me how/where to use `basis.basis_set` to override the basis set directory? TOPDIR is different on the login and compute nodes of my system, so I need to...
libcint https://github.com/sunqm/libcint is an option to deal with GTO integrals.
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Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods...