LCPQ/quantum_package
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2,476 Commits 6 Branches 5 Tags 93 MiB
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5 Commits

Author SHA1 Message Date
Anthony Scemama
4e894dc393 Removed align 2017-06-27 20:41:54 +02:00
Anthony Scemama
de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
Anthony Scemama
54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
Titou
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
loos
f7da26ff09 add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00