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Fix: several bugs exceeded the upper limit of int when calculating large systems #294

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  1. Local_Orbital_Charge::allocate_gamma()
  2. HamiltLCAO::HamiltLCAO()
  3. ELPA_Solver::allocate_work()
  4. ELPA_Solver::decomposeRightMatrix()
  5. ELPA_Solver::verify()
  6. Psi::resize()
  7. Psi::size()

As shown in issue #3219, large systems with few processes exceed the upper limit of int.
There are still bugs unfixed in codes, such as class Parallel_Orbitals.

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  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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Fix #...

What's changed?

  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

…rge systems

	1. Local_Orbital_Charge::allocate_gamma()
	2. HamiltLCAO::HamiltLCAO()
	3. ELPA_Solver::allocate_work()
	4. ELPA_Solver::decomposeRightMatrix()
	5. ELPA_Solver::verify()
	6. Psi::resize()
	7. Psi::size()
@PeizeLin PeizeLin closed this Dec 14, 2023
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