17467385451

Committed 04 Sep 2025 02:31PM UTC coverage: 94.042% (+0.1%) from 93.932%

Build # 17467385451

Build Type

Pull #327

github

Committed by

lch

Commit Message

Molecular Hamiltonian (#321)

Improve the docstring of `MolecularHamiltonian`

Pull Request Pull Request #327: Molecular Hamiltonian

Run Details

316 of 327 new or added lines in 3 files covered. (96.64%)

7576 of 8056 relevant lines covered (94.04%)

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88.89

/ext/ElemCoExt.jl

module ElemCoExt

import Rimu: MolecularHamiltonian, FermiFS, FermiFS2C, near_uniform, num_modes
import ElemCo.FciDumps: FDump, QFDump, read_fcidump, headvar, fd_exists

function MolecularHamiltonian(
    fd::QFDump;
    starting_address::Union{Nothing,FermiFS2C}=nothing,
    specifier::String="",
)
    if !fd_exists(fd)
        throw(ArgumentError("invalid input FCIDUMP file"))
    end
    n_orb = headvar(fd, "NORB", Int)
    n_elec = headvar(fd, "NELEC", Int)
    ms2 = headvar(fd, "MS2", Int)

    if isnothing(n_orb) || isnothing(n_elec) || isnothing(ms2)
        throw(
            ArgumentError(
                "input FCIDUMP file must have `NORB`, `NELEC`, and `MS2` defined in header"
            ),
        )
    end

    n_alpha_elec = (n_elec + ms2) ÷ 2
    n_beta_elec = (n_elec - ms2) ÷ 2

    if starting_address === nothing
        starting_address = FermiFS2C(
            near_uniform(FermiFS{n_alpha_elec,n_orb}),
            near_uniform(FermiFS{n_beta_elec,n_orb}),
        )
    end

    if num_modes(starting_address) != n_orb
        throw(
            ArgumentError(
                "starting_address must have the same number of orbital as the FCIDUMP."
            ),
        )
    end

    val_type = typeof(fd.int0)
    addr_type = typeof(starting_address)
    fd_type = typeof(fd)
    return MolecularHamiltonian{val_type,addr_type,fd_type}(specifier, starting_address, fd)
end

end

1	module ElemCoExt
2
3	import Rimu: MolecularHamiltonian, FermiFS, FermiFS2C, near_uniform, num_modes
4	import ElemCo.FciDumps: FDump, QFDump, read_fcidump, headvar, fd_exists
5
6	function MolecularHamiltonian(	26✔
7	fd::QFDump;
8	starting_address::Union{Nothing,FermiFS2C}=nothing,
9	specifier::String="",
10	)
11	if !fd_exists(fd)	13✔
NEW 12	throw(ArgumentError("invalid input FCIDUMP file"))	×
13	end
14	n_orb = headvar(fd, "NORB", Int)	26✔
15	n_elec = headvar(fd, "NELEC", Int)	26✔
16	ms2 = headvar(fd, "MS2", Int)	26✔
17
18	if isnothing(n_orb) \|\| isnothing(n_elec) \|\| isnothing(ms2)	39✔
NEW 19	throw(	×
20	ArgumentError(
21	"input FCIDUMP file must have `NORB`, `NELEC`, and `MS2` defined in header"
22	),
23	)
24	end
25
26	n_alpha_elec = (n_elec + ms2) ÷ 2	13✔
27	n_beta_elec = (n_elec - ms2) ÷ 2	13✔
28
29	if starting_address === nothing	13✔
30	starting_address = FermiFS2C(	10✔
31	near_uniform(FermiFS{n_alpha_elec,n_orb}),
32	near_uniform(FermiFS{n_beta_elec,n_orb}),
33	)
34	end
35
36	if num_modes(starting_address) != n_orb	13✔
37	throw(	1✔
38	ArgumentError(
39	"starting_address must have the same number of orbital as the FCIDUMP."
40	),
41	)
42	end
43
44	val_type = typeof(fd.int0)	12✔
45	addr_type = typeof(starting_address)	12✔
46	fd_type = typeof(fd)	12✔
47	return MolecularHamiltonian{val_type,addr_type,fd_type}(specifier, starting_address, fd)	12✔
48	end
49
50	end

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