SOC (1e and 2e cases)#128

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VladimirMakhnev wants to merge 19 commits into

Open-Quantum-Platform:mainfrom

VladimirMakhnev:soc-mrsf

Commits on Mar 5, 2026

Initial Lx, Ly function commit
VladimirMakhnev
committed

Commits on Mar 6, 2026

Revert "Initial Lx, Ly function commit"
VladimirMakhnev
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Commits on Mar 12, 2026

Added: full scalar relativistic correction, initial skeleton for SOC
VladimirMakhnev
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Commits on Apr 3, 2026

Commits on May 14, 2026

Full 2-e implementation of SOC. Add input parametr soc_2e = 1 for 2e case, 0 for 1e only.
VladimirMakhnev
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Commits on May 18, 2026

Added SOC state decomposition, updated EXAMPLES/SOC
VladimirMakhnev
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Commits on May 26, 2026

Add MOKIT reference for better initial guess

karmachoi
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VladimirMakhnev
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Added comments to mrsfcbc, mrsfmntoia; replaced cycles with DGEMM (#108)

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VladimirMakhnev
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UMRSF energy (#114)

VladimirMakhnev
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mohsenkor
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fix: basis printing (#117)

mohsenkor
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VladimirMakhnev
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Feat/otr update (#118)

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VladimirMakhnev
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feat: default 2nd SCF converger to TRAH (#113)

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VladimirMakhnev
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fix: disable SD in 2nd SCF attempt (#120)

mohsenkor
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VladimirMakhnev
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feat: add excited-state electric moments (#124)

mohsenkor
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VladimirMakhnev
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fix: improve input checker diagnostics (#126)

mohsenkor
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VladimirMakhnev
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Fix/basis set (#127)

mohsenkor
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VladimirMakhnev
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Pypi (#129)

mohsenkor
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VladimirMakhnev
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Added .JSON output for SOC case, updated examples for SOC
VladimirMakhnev
committed