2020-10-18 01:58:22 +02:00
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open Linear_algebra
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2023-06-26 15:31:35 +02:00
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(** Guess for Hartree-Fock calculations.
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Ref: https://pubs.acs.org/doi/10.1021/acs.jctc.8b01089
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*)
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2020-10-18 01:58:22 +02:00
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type ao = Ao.Ao_dim.t
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type mo = Mo_dim.t
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type guess =
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| Hcore of (ao,ao) Matrix.t (* Core Hamiltonian Matrix *)
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2023-06-26 15:31:35 +02:00
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| GWH of (ao,ao) Matrix.t (* Generalized Wolfsberg-Helmholtz (GWH) *)
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2020-10-18 01:58:22 +02:00
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| Huckel of (ao,ao) Matrix.t (* Huckel Hamiltonian Matrix *)
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| Matrix of (ao,mo) Matrix.t (* Guess Eigenvectors *)
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type t = guess
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val make :
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?nocc:int ->
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2023-06-26 15:31:35 +02:00
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guess:[ `Hcore | `GWH | `Huckel | `Matrix of (ao,mo) Matrix.t ] ->
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2020-10-18 01:58:22 +02:00
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Ao.Basis.t -> t
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