autohf.terms package
Submodules
autohf.terms.ghf module
- autohf.terms.ghf.ghf_J(rdms, ii, jj, ij, ji)
- autohf.terms.ghf.ghf_Jheis(rdms, ii, jj, ij, ji)
- autohf.terms.ghf.ghf_U(rdms, sites)
- autohf.terms.ghf.ghf_U1(rdms, ii, jj, ij, ji)
- autohf.terms.ghf.ghf_U2(rdms, ii, jj, ij, ji)
autohf.terms.uhf module
Library of wick contractions for UHF wave functions This implies the RDMs (one body Green’s function) are in the form [G_up, G_dn]
- autohf.terms.uhf.rhf_hop(rdm, hops)
- autohf.terms.uhf.uhf_J(rdms, ii, jj, ij, ji)
- autohf.terms.uhf.uhf_Jheis(rdms, ii, jj, ij, ji)
- autohf.terms.uhf.uhf_U(rdms, sites)
- autohf.terms.uhf.uhf_U1(rdms, ii, jj, ij, ji)
- autohf.terms.uhf.uhf_U2(rdms, ii, jj, ij, ji)
autohf.terms.cholesky module
Library of Wick contractions for UHF and GHF wave functions for general second quantized Hamiltonians with interactions expressed by a sum of cholesky operators.
Per convention, if rdms have only a single spin component, they are considered GHF.
- autohf.terms.cholesky.hf_cholesky(rdms, cholesky_operators)
Calculate the Hartree-Fock energy of a two-body term expressed by a sum of squares
\[H = - \frac 12 \sum_{n=1}^M v_n^2\]of cholesky_operators, which are specified as a M × spin × basis × basis array.
- autohf.terms.cholesky.hf_fock(rdms, cholesky_operators)
- autohf.terms.cholesky.hf_hartree(rdms, cholesky_operators)
- autohf.terms.cholesky.hf_onebody(rdms, onebody_operator)
Calculate the UHF expectation value of a onebody operator. The operator can be either spin × basis × basis or basis × basis shaped.