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Input#60

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ilfreddy wants to merge 20 commits intoMRChemSoft:masterMRChemSoft/ReMRChem:masterfrom ilfreddy:inputilfreddy/ReMRChem:inputCopy head branch name to clipboard

+394-325

Commits

Commits on Oct 20, 2023

• Flags can be set from input

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  275bad8

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Commits on Oct 27, 2023

• Update to gitignore

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  c3119fd

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• 1. Some output improvements

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  3bc4818

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• precSmall = precLarge/100

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  393ee7e

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• add threshold

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  d57cd7b

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Commits on Jan 24, 2024

• The iteration is now interrupted either when the change in orbital norm is

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  5e0bb38

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• Added precision modulation to the 2e case as well

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  1c062b3

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• moved two function definitions out of a third function

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  49ebf67

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• Adds precision modulation for the D2 method for 2 electrons

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  5520c64

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Commits on Jan 25, 2024

• Improves energy priting D2 two electrons

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  2b44fa6

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• Bugfix

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  7a88212

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• prints energy components in D and D2

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  abe2b9e

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Commits on Mar 19, 2024

• alternative exp val

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  6b3f66c

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Commits on May 6, 2024

• pythonized input

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  569d6ad

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Commits on Oct 9, 2024

• Adds NR starting guess

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  3cd753e

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Commits on Nov 19, 2024

• Tighter convergence check for 1e case

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  b090df6

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• Poor mans KAIN

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  4e5a714

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• Some changes

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  8dc0a72

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• Bug fixes

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  9801c9b

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Commits on Dec 13, 2024

• Uniform printing

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  cb63df0

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