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Add multipole integrals in qcaml-tools

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This commit is contained in:
Pierre-Francois Loos 2020-10-12 08:58:44 +02:00
parent ba958ff550
commit c68ff7c18d
1 changed files with 22 additions and 9 deletions
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31
qcaml-tools/quack_integrals.ml
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@ -1,3 +1,7 @@
let quack_dir =
try Sys.getenv "QUACK_DIR" with
Not_found -> "."
module Command_line = Qcaml.Common.Command_line module Command_line = Qcaml.Common.Command_line
module Util = Qcaml.Common.Util module Util = Qcaml.Common.Util
@ -44,17 +48,26 @@ let () =
~operators ~cartesian:true ~nuclei basis_file ~operators ~cartesian:true ~nuclei basis_file
in in
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 ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:("Ov.dat") overlap; let multipole = Qcaml.Ao.Basis.multipole ao_basis in
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:("Nuc.dat") eN_ints; let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:("Kin.dat") kin_ints; let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
Qcaml.Gaussian_integrals.Eri.to_file ~filename:("ERI.dat") ee_ints; 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;
match range_separation with match range_separation with
| Some _mu -> | Some _mu ->
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:("ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
| None -> () | None -> ()