Add solve_hci function #34
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| hcore: Core Hamiltonian matrix representing single-electron integrals. | ||
| eri: Electronic repulsion integrals representing two-electron integrals. | ||
| norb: The number of spatial orbitals. | ||
| nelec: The numbers of spin up and spin down electrons. |
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Can we add a description of ci_strings here. We should definitely state what happens in default case (HF bitstring used). It may be worth even mentioning that in docstring description. Up to you on that
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I've documented the ci_strs argument. I chose not to add anything to the docstring because I think the ideal behavior is to do whatever Dice itself does by default. If I'm not mistaken, mainline Dice does not accept any bitstrings. Here, I just used the Hartree-Fock bitstrings because it required minimal understanding on my part as to how the rest of the code works, and we might change this down the line.
| ci_strs = bitstring_matrix_to_ci_strs(bitstring_matrix) | ||
| num_up = format(ci_strs[0][0], "b").count("1") | ||
| num_dn = format(ci_strs[1][0], "b").count("1") | ||
| e_dice, sci_coefficients, _, avg_occupancies = solve_hci( |
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Nice, thank you. I was hoping you'd take care of this :)
Adds
solve_hci, which allows using Dice as a general HCI solver. Differences fromsolve_fermion:norbandnelecare required to be passed.I called the strings "addresses" here for consistency with the rest of the code. They should be changed all together in #28 .