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140 lines
3.5 KiB
OCaml
140 lines
3.5 KiB
OCaml
(** General basis set read from a file.
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Basis set files are stored in GAMESS format, for example:
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{[
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HYDROGEN
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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HELIUM
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.2976000 1.0000000
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P 1
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1 1.2750000 1.0000000
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]}
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When building the atomic basis set of a molecular system, the basis functions
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are created by picking the data from the general basis set. This data structure
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simplifies the creation of the atomic basis set.
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*)
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open Common
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open Particles
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type primitive = private
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{
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exponent : float ;
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coefficient: float ;
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}
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type general_contracted_shell = Angular_momentum.t * (primitive array)
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type element_basis = Element.t * (general_contracted_shell array)
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type t = element_basis list
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exception No_shell
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exception Malformed_shell of string
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val read : string -> t
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(** Reads a basis-set file and return an association list where
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the key is an {!Element.t} and the value is the parsed basis set.
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*)
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val combine : t list -> t
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(** Combines the basis functions of each element among different basis sets.
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Used to complement a basis with an auxiliary basis set.
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*)
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val read_many : string list -> t
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(** Reads multiple basis set files and return an association list where
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the key is an {!Element.t} and the value is the parsed basis set.
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This function is usually used to add an auxiliary basis set.
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*)
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val read_element : string Stream.t -> element_basis option
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(** Reads an element from the input [string Stream]. The [string Stream] is a
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stream of lines, like a text file split on the end-of-line character.
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For example,
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{[
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HYDROGEN
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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}]
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returns
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{[
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Some
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(Element.H,
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[(Angular_momentum.S,
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[{exponent = 13.01; coefficient = 0.019685};
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{exponent = 1.962; coefficient = 0.137977};
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{exponent = 0.4446; coefficient = 0.478148}]);
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(Angular_momentum.S, [{exponent = 0.122; coefficient = 1.}]);
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(Angular_momentum.P, [{exponent = 0.727; coefficient = 1.}])])
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]}
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@raise Malformed_shell if the input is not well formed.
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*)
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val read_shell : string Stream.t -> general_contracted_shell option
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(** Reads a shell from the input [string Stream]. The [string Stream] is a
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stream of lines, like a text file split on the end-of-line character.
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For example,
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{[
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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]}
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returns
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{[
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Some
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(Angular_momentum.S,
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[{exponent = 13.01 ; coefficient = 0.019685};
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{exponent = 1.962 ; coefficient = 0.137977};
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{exponent = 0.4446; coefficient = 0.478148}])
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]}
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@raise Malformed_shell if the input is not well formed.
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*)
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val to_string : string * (general_contracted_shell array) -> string
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(** Pretty-prints the basis set of an {Element.t}. *)
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val of_string : string -> t
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(** Reads a GAMESS-formatted string. *)
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(** Pretty printers *)
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val pp_primitive : Format.formatter -> primitive -> unit
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val pp_gcs : Format.formatter -> general_contracted_shell -> unit
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val pp_element_basis : Format.formatter -> element_basis -> unit
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val pp : Format.formatter -> t -> unit
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