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Fock build using symmetry and Raffenetti integrals, as well a number of other changes #57

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merged 15 commits into from
Feb 6, 2020

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leethomo86 and others added 15 commits January 12, 2020 14:59
Further computational speed-up in 2ERI/integral contraction by using
using either precomputed Raffenetti integrals or computing relevant
linear combinations from regular integrals in 2ERI/integral contraction.
Code to deal properly with Raffenetti integrals and their use in 2ERI/integral contraction code
Parallelization of 2ERI/integral contraction
Debug and vector sum procedure
complex conjuate, as well as a reshape command which for the moment can
reshape a vector as a matrix and a matrix as a vector (although
presumably this could be extended to general arrays).
Functionality additions to MQC vectors
@leethomo86 leethomo86 merged commit 4e6dcc1 into MQCPack:master Feb 6, 2020
hphratchian added a commit that referenced this pull request May 27, 2023
Sort added to general and updated version number.
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