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Small bug fix in slater_condon. Restructuring of how to deal with est integrals when there are missing blocks. #130

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merged 7 commits into from
Mar 29, 2024

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leethomo86 and others added 7 commits March 13, 2024 02:21
scf_integral routines so they can deal with missing blocks (e.g. in
cases where you took the alpha part of the integral so beta blocks are
missing). Some routines still require updating but it should not affect
anything that used to work when all four blocks were present.
New minor and cofactor routines, and est scf_integrals routines partially modified to account for missing blocks.
Small bug fix in Slater_Condon
@leethomo86 leethomo86 merged commit 09b57fe into MQCPack:master Mar 29, 2024
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