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PyHF

Python Hartree-Fock (RHF, ROHF and UHF) and configuration interaction implementation.

Usage

python -m PyHF [input.json]

A example input is shown in h2.json. General specification of json is

  • name;
  • hftype (optional): rhf/rohf/uhf;
  • basis_set: currently only sto-3g;
  • atoms: list of atoms (currently only H to F);
  • coords: atom coords, Nx3 array;
  • charge (optional): net charge of molecule;
  • n_single_electron: required in ROHF and UHF;
  • n_step (optional);
  • post_analysis (optional): available options:
    • orbital-energy
    • density-matrix
    • charge-muliken
    • plot: If plot is specified, a prompt will appear after calculation, which accepts
      • "charge"
      • number representing orbital: 1,2,3,... in RHF, 1a,2b,... in UHF; Can be seperated by space.
      • "homo": will show number of HOMO
      • "q": exit
    • mp2: Calculating MP2 energy. Currently only for closed shell.
    • ci: Performing configuration interaction (CI) calculation, compatible with scan. Currently only single-excitation with closed shell system (RCIS) is available. To perform CI, post_analysis must be in object format (e.g. "{key:data}"), see hf-ci.json as example.
    • ci_kwargs: Keyword argument passed to CI.
      • level: 's'/'d'/'sd', only 's' (default) is avaiable
      • degeneracy: 's'/'t'/'st' (default)/'full'
      • n_roots: Number of states printed in a single diagonalization process
    • cis-soc: Performing CIS calculation with spin-orbital coupling (SOC) included. See hf-cis-soc.json as example. Currently only available for closed shell.
    • cis-soc_kwargs: Keyword argument passed to CIS with SOC.
      • n_roots: Number of states printed
  • scan (optional): accept two types of input:
    • "variable":[start:stop:step]: will create an array from start to (included) stop; Currently only accepts a single variable.
    • "i,j":math expression of variable: will change the value of element i,j (start from 1) of coordinates according to expression.
  • verbose: full/normal/minimal/silent;

Install

Python3 and numpy, scipy is required. Python module mayavi is required only for plotting.