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TODO.md

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TO-DO List

  • [TODO] Fix the bug in Hermit the H...

  • [Hold...] Symmetrize the Hamiltonian and other matrices.

  • [DONE!] Speed up the UtilsPetsc::MatDaggerAccumulate.

  • [DONE!] Move the d_factor calculation out of each k loop.

  • [Hold...] Speed up the Berry connection calculation.

  • [Abort.] Write the DeepH interface. (Now we only support *.petsc for the Matrix size consideration)

  • [DONE!] Del the basis transition code and move the code to the old deprecated version

  • [DONE!] Write the correct API for PETSc to PEXSI.

  • [DONE!] Support the multiple task and task relations inside one user inputs.

  • [DONE!] Deal with the spin channel when calc fermi energy.

  • [DONE!] Move all of the the type define to the same file.

  • [DONE!] Solve the big system fail to diagonalize problem.

  • [DONE!] Organized the input and output files.

  • [DONE!] All the interface do read in first, leave the process of the matrix after read into PETSc.

  • Write a special OPENMX (ReadSr) that only read in the structure and basis, write the S and r(x,y,z).

  • Let DeepH group write the *.petsc output function.

  • [DONE!] Write a interface that read in the info of H S r etc (*.petsc) from ReadSr and DeepH.

  • Write a Chern calculation function.

  • [DONE!] Write the band calculation functions.

  • [Abort.] Add a function that can automatically decided the all orbit number when plot band.

  • Make the Fermi function of PEXSI support more active MPI algo.

  • [DONE!] Make the progress bar support the MPI Print.

  • [DONE!] Solve the instability of the eigen solver when ask much bands on large system (1E16 eigen values in some cases).

  • [DONE!] Make the OpenMX Reading needing more less memory (e.g., only root read, and tell the other MPI process).

  • FIX the bug that PEXSI stick when use only one core...

  • FIX the bug that the orbit type cannot print out...