17.1.1.25.1.2. pysisyphus.wavefunction.ints_numba package
17.1.1.25.1.2.1. Submodules
17.1.1.25.1.2.2. pysisyphus.wavefunction.ints_numba.diag_quadrupole3d module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_00(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ss) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_10.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_20.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_30.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_40.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_10(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ps) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_11(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (pp) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_21.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_31.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_41.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_20(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ds) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_21(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dp) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_22(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dd) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_32.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_42.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_30(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fs) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_31(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fp) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_32(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fd) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_33(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ff) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of diag_quadrupole3d_43.
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_40(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gs) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_41(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gp) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_42(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gd) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.diag_quadrupole3d.diag_quadrupole3d_43(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gf) quadrupole moment integrals for operators x², y² and z². The origin is at R.
Generated code; DO NOT modify by hand!
17.1.1.25.1.2.3. pysisyphus.wavefunction.ints_numba.dipole3d module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_00(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ss) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_10.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_20.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_30.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_40.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_10(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ps) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_11(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (pp) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_21.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_31.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_41.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_20(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ds) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_21(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dp) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_22(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dd) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_32.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_42.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_30(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fs) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_31(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fp) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_32(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fd) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_33(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ff) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of dipole3d_43.
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_40(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gs) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_41(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gp) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_42(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gd) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.dipole3d.dipole3d_43(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gf) dipole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
17.1.1.25.1.2.4. pysisyphus.wavefunction.ints_numba.kinetic3d module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_00(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ss) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_10.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_20.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_30.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_40.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_10(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ps) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_11(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (pp) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_21.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_31.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_41.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_20(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ds) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_21(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dp) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_22(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dd) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_32.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_42.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_30(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fs) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_31(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fp) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_32(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fd) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_33(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ff) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of kinetic3d_43.
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_40(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gs) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_41(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gp) kinetic energy integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.kinetic3d.kinetic3d_42(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gd) kinetic energy integral.
Generated code; DO NOT modify by hand!
17.1.1.25.1.2.5. pysisyphus.wavefunction.ints_numba.multipole3d_sph module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_00(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (ss) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_10.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_20.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_30.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_40.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_10(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (ps) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_11(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (pp) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_21.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_31.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_41.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_20(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (ds) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_21(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (dp) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_22(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (dd) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_32.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_42.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_30(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (fs) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_31(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (fp) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_32(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (fd) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_33(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (ff) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of multipole3d_sph_43.
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_40(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (gs) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_41(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (gp) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_42(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (gd) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_43(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (gf) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.multipole3d_sph.multipole3d_sph_44(ax, da, A, bx, db, B, R, result)[source]
Primitive Cartesian 3D (gg) spherical multipole integrals. In contrast to the other multipole integrals, the origin R is calculated inside the function and is (possibly) unique for all primitive pairs.
Generated code; DO NOT modify by hand!
17.1.1.25.1.2.6. pysisyphus.wavefunction.ints_numba.ovlp3d module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_00(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ss) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_10.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_20.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_30.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_40.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_10(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ps) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_11(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (pp) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_21.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_31.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_41.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_20(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ds) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_21(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dp) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_22(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dd) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_32.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_42.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_30(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fs) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_31(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fp) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_32(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fd) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_33(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ff) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of ovlp3d_43.
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_40(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gs) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_41(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gp) overlap integral.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.ovlp3d.ovlp3d_42(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gd) overlap integral.
Generated code; DO NOT modify by hand!
17.1.1.25.1.2.7. pysisyphus.wavefunction.ints_numba.quadrupole3d module
Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.
sympleints version: 0.1.dev103+g56f68c5.d20240122 sympy version: 1.12
- sympleints was executed with the following arguments:
/home/johannes/.pyenv/versions/sympleints/bin/sympleints --norm cgto --keys ~2c2e ~3c2e_sph ~coul --opt-basic --prefix opt_new
lmax = 4 lauxmax = 6 out_dir = . prefix = opt_new keys = ['~2c2e', '~3c2e_sph', '~coul'] sph = False opt_basic = True boys_func = sympleints.testing.boys normalize = cgto
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_00(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ss) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_01(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_10.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_02(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_20.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_03(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_30.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_04(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_40.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_10(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ps) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_11(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (pp) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_12(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_21.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_13(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_31.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_14(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_41.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_20(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ds) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_21(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dp) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_22(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (dd) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_23(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_32.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_24(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_42.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_30(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fs) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_31(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fp) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_32(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (fd) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_33(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (ff) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_34(ax, da, A, bx, db, B, R, result)[source]
See docstring of quadrupole3d_43.
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_40(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gs) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_41(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gp) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!
- pysisyphus.wavefunction.ints_numba.quadrupole3d.quadrupole3d_42(ax, da, A, bx, db, B, R, result)[source]
Cartesian 3D (gd) quadrupole moment integrals. The origin is at R.
Generated code; DO NOT modify by hand!