mirror of
https://github.com/QuantumPackage/qp2.git
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* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
61 lines
1.2 KiB
OCaml
61 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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match psi_det with
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| Some psi_det ->
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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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| None -> ()
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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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