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

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;

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