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aquarius-chem

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Analyzed about 4 hours ago. based on code collected about 4 hours ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Sep 06, 2024 — Sep 06, 2025 Showing page 4 of 14 Search / Filter on:
Fix marray	Devin Matthews	More...				about 10 years ago
Maybe submodules work now?	Devin Matthews	More...				about 10 years ago
Merge branch 'master' of https://github.com/devinamatthews/aquarius	Devin Matthews	More...				about 10 years ago
Added CCSD(T)	Devin Matthews	More...				about 10 years ago
Fix stupid Z-matrix error	Devin Matthews	More...				over 10 years ago
Printing norms and vecs	“[email protected]”	More...				over 10 years ago
Synthesis of continuous and discrete compaction for Davidson.	Devin Matthews	More...				over 10 years ago
Merge branch 'master' of https://github.com/devinamatthews/aquarius	Devin Matthews	More...				over 10 years ago
Added new CG-like Davidson which seems to improve convergence of higher roots.	Devin Matthews	More...				over 10 years ago
Fixed a compaction bug. No longer returns zeros, but also does not cause convergence.	“[email protected]”	More...				over 10 years ago
First attempt at compaction, still needs to be debugged but at least it compiles	“[email protected]”	More...				over 10 years ago
Minor EOM and Davidson changes for input and printing	“[email protected]”	More...				over 10 years ago
Reworked element constant data to hopefully unconfuse Intel and clang compilers.	Devin Matthews	More...				over 10 years ago
Fix infinite loop in zip(tuple<...>&&).	Devin Matthews	More...				over 10 years ago
Merge branch 'master' of https://github.com/devinamatthews/aquarius	Devin Matthews	More...				over 10 years ago
Fix lots of small things and add libint2 ERI support.	Devin Matthews	More...				over 10 years ago
minor changes for compatibility with CTF v1.20, not yet fully tested, due to existing reported bug	Edgar Solomonik	More...				over 10 years ago
Fix zip/unzip bug with Intel compilers.	Devin Matthews	More...				over 10 years ago
Change ax_cxx_compile_stdcxx_11 to allow icc 13.0.	Devin Matthews	More...				over 10 years ago
Always include omp.h.	Devin Matthews	More...				over 10 years ago
Work around statement which confuses GCC 4.7.	Devin Matthews	More...				over 10 years ago
Missed <fstream>.	Devin Matthews	More...				over 10 years ago
Fix includes in stl_ext.hpp.	Devin Matthews	More...				over 10 years ago
Fix issue with non-unique input to translate.	Devin Matthews	More...				over 10 years ago
Turn off AM_MAINTAINER_MODE	Devin Matthews	More...				over 10 years ago
Fix Davidson and change abs -> aquarius::abs.	Devin Matthews	More...				over 10 years ago
Back to autoconf, for better or worse.	Devin Matthews	More...				over 10 years ago
Added new sparse(r) AO-MO transformation, and changed AO integral storage from vector<> to deque<>	Devin Matthews	More...				over 10 years ago
- Fix missing long long int type in MPIWrap for 32-bit - Add proper include for strncasecmp	Devin Matthews	More...				over 10 years ago
Fixed transposition of inertial tensor eigenvectors.	Devin Matthews	More...				over 10 years ago

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