2019-03-04 19:01:54 +01:00
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open Lacaml.D
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2018-05-31 16:46:45 +02:00
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(** Guess for Hartree-Fock calculations. *)
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type guess =
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2019-03-04 19:01:54 +01:00
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| Hcore of Mat.t (* Core Hamiltonian Matrix *)
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| Huckel of Mat.t (* Huckel Hamiltonian Matrix *)
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| Matrix of Mat.t (* Guess Eigenvectors *)
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2018-05-31 16:46:45 +02:00
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type t = guess
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2019-03-04 19:01:54 +01:00
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val make : ?nocc:int -> guess:[ `Hcore | `Huckel | `Matrix of Mat.t ] -> AOBasis.t -> t
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2018-05-31 16:46:45 +02:00
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2018-07-05 00:39:17 +02:00
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(** {2 Tests} *)
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2018-07-04 20:24:51 +02:00
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val test_case : AOBasis.t -> unit Alcotest.test_case list
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