mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
Synchronized with QCaml
This commit is contained in:
parent
efaf67b649
commit
b29fbce29d
@ -12,6 +12,7 @@ let quack_molecule_filename = quack_input ^ "molecule"
|
|||||||
|
|
||||||
module Command_line = Qcaml.Common.Command_line
|
module Command_line = Qcaml.Common.Command_line
|
||||||
module Util = Qcaml.Common.Util
|
module Util = Qcaml.Common.Util
|
||||||
|
open Qcaml.Linear_algebra
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
let open Command_line in
|
let open Command_line in
|
||||||
@ -160,27 +161,32 @@ directory.";
|
|||||||
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
|
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
|
||||||
let eN_ints = Qcaml.Ao.Basis.eN_ints 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 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 multipole = Qcaml.Ao.Basis.multipole ao_basis in
|
||||||
let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
|
let x_mat = multipole "x" in
|
||||||
let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
|
let y_mat = multipole "y" in
|
||||||
let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in
|
let z_mat = multipole "z" in
|
||||||
|
|
||||||
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_int ^ "Ov.dat") overlap;
|
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
|
||||||
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_int ^ "Nuc.dat") eN_ints;
|
let lr_ints =
|
||||||
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_int ^ "Kin.dat") kin_ints;
|
match range_separation with
|
||||||
Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_int ^ "ERI.dat") ee_ints;
|
| Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "x.dat") x_mat;
|
| None -> None
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "y.dat") y_mat;
|
in
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "z.dat") z_mat;
|
|
||||||
|
|
||||||
match range_separation with
|
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
|
||||||
| Some _mu ->
|
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
|
||||||
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
|
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 -> ()
|
| None -> ()
|
||||||
;
|
;
|
||||||
|
|
||||||
|
|
||||||
Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |]
|
Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |]
|
||||||
|
|
||||||
|
|
||||||
|
@ -4,6 +4,7 @@ let quack_dir =
|
|||||||
|
|
||||||
module Command_line = Qcaml.Common.Command_line
|
module Command_line = Qcaml.Common.Command_line
|
||||||
module Util = Qcaml.Common.Util
|
module Util = Qcaml.Common.Util
|
||||||
|
open Qcaml.Linear_algebra
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
let open Command_line in
|
let open Command_line in
|
||||||
@ -51,23 +52,30 @@ let () =
|
|||||||
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
|
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
|
||||||
let eN_ints = Qcaml.Ao.Basis.eN_ints 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 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 multipole = Qcaml.Ao.Basis.multipole ao_basis in
|
||||||
let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
|
let x_mat = multipole "x" in
|
||||||
let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
|
let y_mat = multipole "y" in
|
||||||
let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in
|
let z_mat = multipole "z" in
|
||||||
|
|
||||||
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
|
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
|
||||||
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
|
let lr_ints =
|
||||||
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
|
match range_separation with
|
||||||
Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
|
| Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/x.dat") x_mat;
|
| None -> None
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/y.dat") y_mat;
|
in
|
||||||
Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/z.dat") z_mat;
|
|
||||||
|
|
||||||
match range_separation with
|
|
||||||
| Some _mu ->
|
Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
|
||||||
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
|
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 -> ()
|
| None -> ()
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user