mirror of
https://github.com/QuantumPackage/qp2.git
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347e918a4a
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver
58 lines
1.2 KiB
OCaml
58 lines
1.2 KiB
OCaml
open Qptypes
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let basis () =
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let ezfio_filename =
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Sys.argv.(1)
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in
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if (not (Sys.file_exists ezfio_filename)) then
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failwith "Error reading EZFIO file";
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Ezfio.set_file ezfio_filename;
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let basis =
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match Input.Ao_basis.read () with
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| Some basis -> basis
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| _ -> failwith "Error reading basis set"
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in
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Input.Ao_basis.to_rst basis
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|> Rst_string.to_string
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|> print_endline
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let mo () =
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let ezfio_filename =
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Sys.argv.(1)
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in
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if (not (Sys.file_exists ezfio_filename)) then
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failwith "Error reading EZFIO file";
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Ezfio.set_file ezfio_filename;
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let mo_coef =
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match Input.Mo_basis.read () with
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| Some mo_coef -> mo_coef
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| _ -> failwith "Error reading the mo set"
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in
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Input.Mo_basis.to_rst mo_coef
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|> Rst_string.to_string
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|> print_endline
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let psi_det () =
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let ezfio_filename =
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Sys.argv.(1)
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in
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if (not (Sys.file_exists ezfio_filename)) then
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failwith "Error reading EZFIO file";
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Ezfio.set_file ezfio_filename;
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let psi_det =
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Input.Determinants_by_hand.read ()
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in
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Input.Determinants_by_hand.to_rst psi_det
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|> Rst_string.to_string
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|> print_endline
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let () =
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basis ();
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mo ()
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(* psi_det () *)
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