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https://github.com/LCPQ/quantum_package
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21 lines
682 B
OCaml
21 lines
682 B
OCaml
open Qptypes;;
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type t = (Gto.t * Nucl_number.t) list
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(** Read all the basis functions of an element and set the number of the
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* atom *)
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val read : in_channel -> Nucl_number.t -> (Gto.t * Nucl_number.t) list
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(** Find an element in the basis set file *)
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val find : in_channel -> Element.t -> Element.t
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(** Read the basis of an element from the file *)
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val read_element :
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in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
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(** Convert the basis to a string *)
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val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string
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(** Convert the basis to an MD5 hash *)
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val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t
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