MPPT Documentation#
QUASI-DEGENERATE MULTIPARTITIONING PERTURBATION THEORY
MPPT
From PySCF orbitals to selected CI, scalar effective Hamiltonians, and spin-orbit states.
The recommended route is a restartable, HDF5-first pipeline:
PySCF -> HDF5 -> CIPSIXX -> DIAGPT -> HEFFSO
Start Here#
Install
Create the conda environment, build the mixed-language targets, and install the Python CLI.
Installation guideRun
Run a small calculation, inspect its output, and resume it from checkpoints.
Quick startScale
Plan thread counts, runtime, storage, and the compact DIAGPT data contract.
Benchmarks · Selected routeOperate The Workflow#
Unified workflow
Configure CIPSIXX, DIAGPT, and HEFFSO in one YAML and understand invalidation.
Workflow guideInput and CLI
Use the strict YAML schema, stage controls, executable resolution, and checkpoint commands.
Input reference · CLI · Managed runs and sweepsOutputs
Locate HDF5 groups, workflow logs, handoffs, eigenvectors, and completion markers.
Output contractReference And Development#
Use the component references for supported manual operation and implementation details. New calculations should use the unified YAML workflow.
Getting Started
Workflow
- Unified cipsixx Workflow
- pyscf2mppt YAML Input Format
- Minimal example
- Section: molecule
- Section: point_charges (optional)
- Section: basis
- Section: ecp (optional)
- Section: grpp (optional)
- Section: scf (optional)
- Section: casscf (optional)
- Section: mppt (optional)
- CLI Runtime And Checkpoints
- Occupied projections (Python API)
- Integral dump from an existing PySCF object
- Managed Runs and Cartesian Sweeps
- Selected-Route Integral Contract
- Command-Line Interface
- Outputs And Restart State
- Benchmarks And Scaling Guidance