mirror of
https://github.com/QuantumPackage/qp2.git
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * 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 * Merge develop-toto and manus (#12) * 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 * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * 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 * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
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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