PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
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Synchronized with QCaml

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This commit is contained in:
Anthony Scemama 2020-10-19 18:43:08 +02:00
parent efaf67b649
commit b29fbce29d
3 changed files with 44 additions and 30 deletions
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GoDuck
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36
qcaml-tools/GoDuck.ml
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@ -12,6 +12,7 @@ let quack_molecule_filename = quack_input ^ "molecule"
module Command_line = Qcaml.Common.Command_line
module Util = Qcaml.Common.Util
open Qcaml.Linear_algebra
let () =
let open Command_line in
@ -160,27 +161,32 @@ directory.";
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
let multipole = Qcaml.Ao.Basis.multipole ao_basis in
let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_int ^ "Ov.dat") overlap;
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_int ^ "Nuc.dat") eN_ints;
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_int ^ "Kin.dat") kin_ints;
Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_int ^ "ERI.dat") ee_ints;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "x.dat") x_mat;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "y.dat") y_mat;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "z.dat") z_mat;
let x_mat = multipole "x" in
let y_mat = multipole "y" in
let z_mat = multipole "z" in
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
let lr_ints =
match range_separation with
| Some _mu ->
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
| Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
| None -> None
in
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/x.dat") x_mat;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/y.dat") y_mat;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/z.dat") z_mat;
Four_idx_storage.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
match lr_ints with
| Some integrals -> Four_idx_storage.to_file ~filename:"/int/ERI_lr.dat" integrals;
| None -> ()
;
Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |]

36
qcaml-tools/quack_integrals.ml
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@ -4,6 +4,7 @@ let quack_dir =
module Command_line = Qcaml.Common.Command_line
module Util = Qcaml.Common.Util
open Qcaml.Linear_algebra
let () =
let open Command_line in
@ -51,23 +52,30 @@ let () =
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
let multipole = Qcaml.Ao.Basis.multipole ao_basis in
let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/x.dat") x_mat;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/y.dat") y_mat;
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/z.dat") z_mat;
let x_mat = multipole "x" in
let y_mat = multipole "y" in
let z_mat = multipole "z" in
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
let lr_ints =
match range_separation with
| Some _mu ->
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
| Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
| None -> None
in
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/x.dat") x_mat;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/y.dat") y_mat;
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/z.dat") z_mat;
Four_idx_storage.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
match lr_ints with
| Some integrals -> Four_idx_storage.to_file ~filename:"/int/ERI_lr.dat" integrals;
| None -> ()