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CIAH, AH based optimizer for the LASSCF (sync) [tag: New Feature]

enhancementNew feature or requestNew feature or request

Status: Open.

#122 In MatthewRHermes/mrh;

· JangidBhavnesh opened on Sep 10, 2024

LASSI-LPDFT Unit test is missing.

code hygieneNothing is actually wrong, but the code should be "cleaned up" to elegant conventionsNothing is actually wrong, but the code should be "cleaned up" to elegant conventions

enhancementNew feature or requestNew feature or request

Status: Open.

#118 In MatthewRHermes/mrh;

· JangidBhavnesh opened on Aug 15, 2024

LASSIS memory management

scalabilityCode works for small problems but not for large problemsCode works for small problems but not for large problems

Status: Open.

#90 In MatthewRHermes/mrh;

· MatthewRHermes opened on Apr 30, 2024

[local state-averaging] LASSCF Hessian

enhancementNew feature or requestNew feature or request

Status: Open.

#78 In MatthewRHermes/mrh;

· MatthewRHermes opened on Mar 25, 2024

[local state-averaging] H1EZipFCISolver member functions

enhancementNew feature or requestNew feature or request

Status: Open.

#77 In MatthewRHermes/mrh;

· MatthewRHermes opened on Mar 25, 2024

Incomplete support of Abelian point-group symmetry in LASSCF and LASSI

enhancementNew feature or requestNew feature or request

Status: Open.

#53 In MatthewRHermes/mrh;

· MatthewRHermes opened on Nov 17, 2023

LASSCF localize_init_guess can't always preserve an ROHF wave function.

convergence issuesThe code has no trouble identifying the right answer, but has trouble getting to itThe code has no trouble identifying the right answer, but has trouble getting to it

enhancementNew feature or requestNew feature or request

Status: Open.

#45 In MatthewRHermes/mrh;

· MatthewRHermes opened on Nov 6, 2023

The word 'LASCI' is used in the code in an inconsistent way throughout class and method names

code hygieneNothing is actually wrong, but the code should be "cleaned up" to elegant conventionsNothing is actually wrong, but the code should be "cleaned up" to elegant conventions

Status: Open.

#35 In MatthewRHermes/mrh;

· MatthewRHermes opened on Jul 27, 2023

Cylindrical symmetry point groups incompatible with LAS

enhancementNew feature or requestNew feature or request

Status: Open.

#28 In MatthewRHermes/mrh;

· MatthewRHermes opened on Jun 16, 2023