Standard Run

run_calculation(::Val{:standard}, comm, conf::Config; rank=0, nranks=1)

Performs a standard calculation for an effective Hamiltonian model, computing either the eigenvalues or the Hamiltonian itself for a given set of structures.

Workflow

1. Configuration Sampling

   • Retrieve configuration indices for the selected systems using get_config_inds_for_systems.
   • Write the indices to a file on the root process (rank == 0) and broadcast them to all ranks for consistency.
   • Split indices among MPI ranks for parallel execution.

2. Determine Calculation Mode

   • "md" (molecular dynamics) if the configuration contains a Supercell and only one system.
   • "universal" if multiple systems are present with a Supercell.
   • "pc" (primitive cell) otherwise.

3. Structure Extraction

   • Load the atomic structures for the assigned configuration indices using get_structures.

4. Basis Construction

   • Build basis functions (Basis) for each structure to represent the effective Hamiltonian.

5. Hamiltonian Initialization

   • Initialize the EffectiveHamiltonian model with the structures and their bases, ready for eigenvalue or Hamiltonian computations.

6. Profiler Setup

   • Create a HamsterProfiler to record computational timings, performance metrics, and other profiling data.

7. Eigenvalue / Hamiltonian Calculation

   • Execute get_eigenvalues (or the equivalent routine) to compute the eigenvalues or solve the Hamiltonian for the provided structures.

Required Inputs

• Structural configurations
  • train_mode = md: see get_xdatcar and get_sc_poscar
  • train_mode = pc: see get_poscar
• Eigenvalue or Hamiltonian data as specified in the configuration.

Output Files

• ham.h5 — HDF5 file containing the Hamiltonian, generated if write_hk (k-space) or write_hr (real space) is true.
• hamster.out — Standard Hamster output file with summary information.
• hamster_out.h5 — HDF5 file containing:
  • Loss values (for iterative calculations, if applicable)
  • Timings and profiling data
• Es.dat — Plain text file containing computed eigenvalues for each structure (written only if skip_diag is true; default).