17.1.1.25.1.1. pysisyphus.wavefunction.ints package

17.1.1.25.1.1.1. Submodules

17.1.1.25.1.1.2. pysisyphus.wavefunction.ints.boys module

pysisyphus.wavefunction.ints.boys.boys(N, xs)

Wrapper for Boys function calculation.

Supports scalar values and np.ndarray for 'xs'.

pysisyphus.wavefunction.ints.boys.factorial_boys(N, x)

Boys function for (big) x > 27.0 as described in the SI of [1]. See also [2].

-N - 1 ╱ -2⋅N - 1

2 ⋅√π⋅╲╱ x ⋅(2⋅N - 1)!

pysisyphus.wavefunction.ints.boys.make_boys_table()

pysisyphus.wavefunction.ints.boys.neville(x, xs_table, table, step, points=5, factor=None)

Slow, recursive implementation of Neville interpolation.

We multiply 'x' by int(1/step), so we only have to deal with integer arithmetic, to determine the first entry from the table. 'x_closest' is always chosen in a way, that 'x' is contained in the 'xs' interval. Just to be sure, one can also suppy the 'factor' to this method.

pysisyphus.wavefunction.ints.boys.neville_boys(N, x)

Wrapper for Boys function from Neville-interpolation.

pysisyphus.wavefunction.ints.boys.neville_gen5(x, xs_table, table, step, factor=None)

Code-generated Neville interpolation using 5 points.

pysisyphus.wavefunction.ints.boys.parse_args(args)

pysisyphus.wavefunction.ints.boys.run()

17.1.1.25.1.1.3. pysisyphus.wavefunction.ints.cart_gto3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.cart_gto3d.cart_gto3d_0(ax, da, A, R)

3D Cartesian s-Gaussian shell. Exponent ax, contraction coeff. da, centered at A, evaluated at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.cart_gto3d.cart_gto3d_1(ax, da, A, R)

3D Cartesian p-Gaussian shell. Exponent ax, contraction coeff. da, centered at A, evaluated at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.cart_gto3d.cart_gto3d_2(ax, da, A, R)

3D Cartesian d-Gaussian shell. Exponent ax, contraction coeff. da, centered at A, evaluated at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.cart_gto3d.cart_gto3d_3(ax, da, A, R)

3D Cartesian f-Gaussian shell. Exponent ax, contraction coeff. da, centered at A, evaluated at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.cart_gto3d.cart_gto3d_4(ax, da, A, R)

3D Cartesian g-Gaussian shell. Exponent ax, contraction coeff. da, centered at A, evaluated at R.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.4. pysisyphus.wavefunction.ints.coulomb3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_00(ax, da, A, bx, db, B, R)

Cartesian (ss) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_01(ax, da, A, bx, db, B, R)

Cartesian (sp) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_02(ax, da, A, bx, db, B, R)

Cartesian (sd) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_03(ax, da, A, bx, db, B, R)

Cartesian (sf) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_04(ax, da, A, bx, db, B, R)

Cartesian (sg) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_10(ax, da, A, bx, db, B, R)

Cartesian (ps) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_11(ax, da, A, bx, db, B, R)

Cartesian (pp) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_12(ax, da, A, bx, db, B, R)

Cartesian (pd) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_13(ax, da, A, bx, db, B, R)

Cartesian (pf) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_14(ax, da, A, bx, db, B, R)

Cartesian (pg) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_20(ax, da, A, bx, db, B, R)

Cartesian (ds) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_21(ax, da, A, bx, db, B, R)

Cartesian (dp) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_22(ax, da, A, bx, db, B, R)

Cartesian (dd) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_23(ax, da, A, bx, db, B, R)

Cartesian (df) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_24(ax, da, A, bx, db, B, R)

Cartesian (dg) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_30(ax, da, A, bx, db, B, R)

Cartesian (fs) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_31(ax, da, A, bx, db, B, R)

Cartesian (fp) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_32(ax, da, A, bx, db, B, R)

Cartesian (fd) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_33(ax, da, A, bx, db, B, R)

Cartesian (ff) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_34(ax, da, A, bx, db, B, R)

Cartesian (fg) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_40(ax, da, A, bx, db, B, R)

Cartesian (gs) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_41(ax, da, A, bx, db, B, R)

Cartesian (gp) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_42(ax, da, A, bx, db, B, R)

Cartesian (gd) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_43(ax, da, A, bx, db, B, R)

Cartesian (gf) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.coulomb3d.coulomb3d_44(ax, da, A, bx, db, B, R)

Cartesian (gg) 1-electron Coulomb integral.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.5. pysisyphus.wavefunction.ints.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.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_00(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_01(ax, da, A, bx, db, B, R)

Cartesian 3D (sp) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_02(ax, da, A, bx, db, B, R)

Cartesian 3D (sd) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_03(ax, da, A, bx, db, B, R)

Cartesian 3D (sf) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_04(ax, da, A, bx, db, B, R)

Cartesian 3D (sg) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_10(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_11(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_12(ax, da, A, bx, db, B, R)

Cartesian 3D (pd) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_13(ax, da, A, bx, db, B, R)

Cartesian 3D (pf) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_14(ax, da, A, bx, db, B, R)

Cartesian 3D (pg) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_20(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_21(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_22(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_23(ax, da, A, bx, db, B, R)

Cartesian 3D (df) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_24(ax, da, A, bx, db, B, R)

Cartesian 3D (dg) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_30(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_31(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_32(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_33(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_34(ax, da, A, bx, db, B, R)

Cartesian 3D (fg) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_40(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_41(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_42(ax, da, A, bx, db, B, R)

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.diag_quadrupole3d.diag_quadrupole3d_43(ax, da, A, bx, db, B, R)

Cartesian 3D (gf) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.diag_quadrupole3d.diag_quadrupole3d_44(ax, da, A, bx, db, B, R)

Cartesian 3D (gg) quadrupole moment integrals for operators x², y² and z². The origin is at R.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.6. pysisyphus.wavefunction.ints.dipole3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.dipole3d.dipole3d_00(ax, da, A, bx, db, B, R)

Cartesian 3D (ss) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_01(ax, da, A, bx, db, B, R)

Cartesian 3D (sp) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_02(ax, da, A, bx, db, B, R)

Cartesian 3D (sd) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_03(ax, da, A, bx, db, B, R)

Cartesian 3D (sf) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_04(ax, da, A, bx, db, B, R)

Cartesian 3D (sg) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_10(ax, da, A, bx, db, B, R)

Cartesian 3D (ps) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_11(ax, da, A, bx, db, B, R)

Cartesian 3D (pp) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_12(ax, da, A, bx, db, B, R)

Cartesian 3D (pd) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_13(ax, da, A, bx, db, B, R)

Cartesian 3D (pf) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_14(ax, da, A, bx, db, B, R)

Cartesian 3D (pg) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_20(ax, da, A, bx, db, B, R)

Cartesian 3D (ds) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_21(ax, da, A, bx, db, B, R)

Cartesian 3D (dp) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_22(ax, da, A, bx, db, B, R)

Cartesian 3D (dd) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_23(ax, da, A, bx, db, B, R)

Cartesian 3D (df) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_24(ax, da, A, bx, db, B, R)

Cartesian 3D (dg) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_30(ax, da, A, bx, db, B, R)

Cartesian 3D (fs) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_31(ax, da, A, bx, db, B, R)

Cartesian 3D (fp) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_32(ax, da, A, bx, db, B, R)

Cartesian 3D (fd) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_33(ax, da, A, bx, db, B, R)

Cartesian 3D (ff) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_34(ax, da, A, bx, db, B, R)

Cartesian 3D (fg) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_40(ax, da, A, bx, db, B, R)

Cartesian 3D (gs) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_41(ax, da, A, bx, db, B, R)

Cartesian 3D (gp) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_42(ax, da, A, bx, db, B, R)

Cartesian 3D (gd) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_43(ax, da, A, bx, db, B, R)

Cartesian 3D (gf) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.dipole3d.dipole3d_44(ax, da, A, bx, db, B, R)

Cartesian 3D (gg) dipole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.7. pysisyphus.wavefunction.ints.int2c2e3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 3 lauxmax = 4 write = False out_dir = devel_ints keys = ['2c2e', '3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_00(ax, da, A, bx, db, B)

Cartesian (s|s) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_01(ax, da, A, bx, db, B)

Cartesian (s|p) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_02(ax, da, A, bx, db, B)

Cartesian (s|d) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_03(ax, da, A, bx, db, B)

Cartesian (s|f) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_04(ax, da, A, bx, db, B)

Cartesian (s|g) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_10(ax, da, A, bx, db, B)

Cartesian (p|s) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_11(ax, da, A, bx, db, B)

Cartesian (p|p) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_12(ax, da, A, bx, db, B)

Cartesian (p|d) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_13(ax, da, A, bx, db, B)

Cartesian (p|f) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_14(ax, da, A, bx, db, B)

Cartesian (p|g) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_20(ax, da, A, bx, db, B)

Cartesian (d|s) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_21(ax, da, A, bx, db, B)

Cartesian (d|p) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_22(ax, da, A, bx, db, B)

Cartesian (d|d) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_23(ax, da, A, bx, db, B)

Cartesian (d|f) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_24(ax, da, A, bx, db, B)

Cartesian (d|g) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_30(ax, da, A, bx, db, B)

Cartesian (f|s) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_31(ax, da, A, bx, db, B)

Cartesian (f|p) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_32(ax, da, A, bx, db, B)

Cartesian (f|d) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_33(ax, da, A, bx, db, B)

Cartesian (f|f) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_34(ax, da, A, bx, db, B)

Cartesian (f|g) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_40(ax, da, A, bx, db, B)

Cartesian (g|s) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_41(ax, da, A, bx, db, B)

Cartesian (g|p) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_42(ax, da, A, bx, db, B)

Cartesian (g|d) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_43(ax, da, A, bx, db, B)

Cartesian (g|f) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int2c2e3d.int2c2e3d_44(ax, da, A, bx, db, B)

Cartesian (g|g) two-center two-electron repulsion integral.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.8. pysisyphus.wavefunction.ints.int3c2e3d_sph module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 3 lauxmax = 4 write = False out_dir = devel_ints keys = ['2c2e', '3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_000(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ss|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_001(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ss|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_002(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ss|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_003(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ss|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_004(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ss|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_010(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sp|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_011(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sp|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_012(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sp|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_013(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sp|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_014(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sp|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_020(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sd|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_021(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sd|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_022(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sd|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_023(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sd|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_024(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sd|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_030(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sf|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_031(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sf|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_032(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sf|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_033(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sf|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_034(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (sf|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_100(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ps|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_101(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ps|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_102(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ps|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_103(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ps|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_104(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ps|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_110(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pp|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_111(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pp|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_112(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pp|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_113(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pp|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_114(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pp|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_120(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pd|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_121(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pd|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_122(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pd|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_123(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pd|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_124(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pd|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_130(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pf|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_131(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pf|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_132(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pf|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_133(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pf|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_134(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (pf|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_200(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ds|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_201(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ds|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_202(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ds|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_203(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ds|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_204(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ds|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_210(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dp|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_211(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dp|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_212(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dp|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_213(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dp|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_214(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dp|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_220(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dd|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_221(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dd|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_222(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dd|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_223(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dd|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_224(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (dd|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_230(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (df|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_231(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (df|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_232(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (df|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_233(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (df|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_234(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (df|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_300(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fs|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_301(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fs|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_302(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fs|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_303(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fs|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_304(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fs|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_310(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fp|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_311(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fp|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_312(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fp|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_313(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fp|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_314(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fp|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_320(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fd|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_321(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fd|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_322(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fd|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_323(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fd|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_324(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (fd|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_330(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ff|s) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_331(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ff|p) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_332(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ff|d) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_333(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ff|f) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.int3c2e3d_sph.int3c2e3d_sph_334(ax, da, A, bx, db, B, cx, dc, C)

Cartesian (ff|g) three-center two-electron repulsion integral. These integrals MUST BE converted to spherical harmonics!

Integral generation utilized Ahlrichs (truncated) vertical recursion relation. There, some terms are omitted, that would cancel anyway, after Cartesian->Spherical transformation.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.9. pysisyphus.wavefunction.ints.kinetic3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_00(ax, da, A, bx, db, B)

Cartesian 3D (ss) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_01(ax, da, A, bx, db, B)

Cartesian 3D (sp) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_02(ax, da, A, bx, db, B)

Cartesian 3D (sd) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_03(ax, da, A, bx, db, B)

Cartesian 3D (sf) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_04(ax, da, A, bx, db, B)

Cartesian 3D (sg) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_10(ax, da, A, bx, db, B)

Cartesian 3D (ps) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_11(ax, da, A, bx, db, B)

Cartesian 3D (pp) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_12(ax, da, A, bx, db, B)

Cartesian 3D (pd) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_13(ax, da, A, bx, db, B)

Cartesian 3D (pf) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_14(ax, da, A, bx, db, B)

Cartesian 3D (pg) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_20(ax, da, A, bx, db, B)

Cartesian 3D (ds) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_21(ax, da, A, bx, db, B)

Cartesian 3D (dp) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_22(ax, da, A, bx, db, B)

Cartesian 3D (dd) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_23(ax, da, A, bx, db, B)

Cartesian 3D (df) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_24(ax, da, A, bx, db, B)

Cartesian 3D (dg) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_30(ax, da, A, bx, db, B)

Cartesian 3D (fs) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_31(ax, da, A, bx, db, B)

Cartesian 3D (fp) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_32(ax, da, A, bx, db, B)

Cartesian 3D (fd) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_33(ax, da, A, bx, db, B)

Cartesian 3D (ff) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_34(ax, da, A, bx, db, B)

Cartesian 3D (fg) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_40(ax, da, A, bx, db, B)

Cartesian 3D (gs) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_41(ax, da, A, bx, db, B)

Cartesian 3D (gp) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_42(ax, da, A, bx, db, B)

Cartesian 3D (gd) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_43(ax, da, A, bx, db, B)

Cartesian 3D (gf) kinetic energy integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.kinetic3d.kinetic3d_44(ax, da, A, bx, db, B)

Cartesian 3D (gg) kinetic energy integral.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.10. pysisyphus.wavefunction.ints.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.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['multi_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.multipole3d_sph.multipole3d_sph_00(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_01(ax, da, A, bx, db, B)

Primitive Cartesian 3D (sp) 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.multipole3d_sph.multipole3d_sph_02(ax, da, A, bx, db, B)

Primitive Cartesian 3D (sd) 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.multipole3d_sph.multipole3d_sph_03(ax, da, A, bx, db, B)

Primitive Cartesian 3D (sf) 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.multipole3d_sph.multipole3d_sph_04(ax, da, A, bx, db, B)

Primitive Cartesian 3D (sg) 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.multipole3d_sph.multipole3d_sph_10(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_11(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_12(ax, da, A, bx, db, B)

Primitive Cartesian 3D (pd) 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.multipole3d_sph.multipole3d_sph_13(ax, da, A, bx, db, B)

Primitive Cartesian 3D (pf) 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.multipole3d_sph.multipole3d_sph_14(ax, da, A, bx, db, B)

Primitive Cartesian 3D (pg) 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.multipole3d_sph.multipole3d_sph_20(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_21(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_22(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_23(ax, da, A, bx, db, B)

Primitive Cartesian 3D (df) 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.multipole3d_sph.multipole3d_sph_24(ax, da, A, bx, db, B)

Primitive Cartesian 3D (dg) 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.multipole3d_sph.multipole3d_sph_30(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_31(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_32(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_33(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_34(ax, da, A, bx, db, B)

Primitive Cartesian 3D (fg) 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.multipole3d_sph.multipole3d_sph_40(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_41(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_42(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_43(ax, da, A, bx, db, B)

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.multipole3d_sph.multipole3d_sph_44(ax, da, A, bx, db, B)

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!

17.1.1.25.1.1.11. pysisyphus.wavefunction.ints.ovlp3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_00(ax, da, A, bx, db, B)

Cartesian 3D (ss) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_01(ax, da, A, bx, db, B)

Cartesian 3D (sp) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_02(ax, da, A, bx, db, B)

Cartesian 3D (sd) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_03(ax, da, A, bx, db, B)

Cartesian 3D (sf) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_04(ax, da, A, bx, db, B)

Cartesian 3D (sg) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_10(ax, da, A, bx, db, B)

Cartesian 3D (ps) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_11(ax, da, A, bx, db, B)

Cartesian 3D (pp) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_12(ax, da, A, bx, db, B)

Cartesian 3D (pd) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_13(ax, da, A, bx, db, B)

Cartesian 3D (pf) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_14(ax, da, A, bx, db, B)

Cartesian 3D (pg) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_20(ax, da, A, bx, db, B)

Cartesian 3D (ds) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_21(ax, da, A, bx, db, B)

Cartesian 3D (dp) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_22(ax, da, A, bx, db, B)

Cartesian 3D (dd) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_23(ax, da, A, bx, db, B)

Cartesian 3D (df) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_24(ax, da, A, bx, db, B)

Cartesian 3D (dg) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_30(ax, da, A, bx, db, B)

Cartesian 3D (fs) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_31(ax, da, A, bx, db, B)

Cartesian 3D (fp) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_32(ax, da, A, bx, db, B)

Cartesian 3D (fd) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_33(ax, da, A, bx, db, B)

Cartesian 3D (ff) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_34(ax, da, A, bx, db, B)

Cartesian 3D (fg) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_40(ax, da, A, bx, db, B)

Cartesian 3D (gs) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_41(ax, da, A, bx, db, B)

Cartesian 3D (gp) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_42(ax, da, A, bx, db, B)

Cartesian 3D (gd) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_43(ax, da, A, bx, db, B)

Cartesian 3D (gf) overlap integral.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.ovlp3d.ovlp3d_44(ax, da, A, bx, db, B)

Cartesian 3D (gg) overlap integral.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.12. pysisyphus.wavefunction.ints.quadrupole3d module

Molecular integrals over Gaussian basis functions generated by sympleints. See https://github.com/eljost/sympleints for more information.

sympleints version: 0.1.dev79+g63f1ef8.d20230515 symppy version: 1.10.1

sympleints was executed with the following arguments:

lmax = 4 lauxmax = 6 write = False out_dir = devel_ints keys = ['~2c2e', '~3c2e_sph'] sph = False opt_basic = True normalize = cgto

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_00(ax, da, A, bx, db, B, R)

Cartesian 3D (ss) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_01(ax, da, A, bx, db, B, R)

Cartesian 3D (sp) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_02(ax, da, A, bx, db, B, R)

Cartesian 3D (sd) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_03(ax, da, A, bx, db, B, R)

Cartesian 3D (sf) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_04(ax, da, A, bx, db, B, R)

Cartesian 3D (sg) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_10(ax, da, A, bx, db, B, R)

Cartesian 3D (ps) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_11(ax, da, A, bx, db, B, R)

Cartesian 3D (pp) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_12(ax, da, A, bx, db, B, R)

Cartesian 3D (pd) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_13(ax, da, A, bx, db, B, R)

Cartesian 3D (pf) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_14(ax, da, A, bx, db, B, R)

Cartesian 3D (pg) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_20(ax, da, A, bx, db, B, R)

Cartesian 3D (ds) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_21(ax, da, A, bx, db, B, R)

Cartesian 3D (dp) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_22(ax, da, A, bx, db, B, R)

Cartesian 3D (dd) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_23(ax, da, A, bx, db, B, R)

Cartesian 3D (df) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_24(ax, da, A, bx, db, B, R)

Cartesian 3D (dg) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_30(ax, da, A, bx, db, B, R)

Cartesian 3D (fs) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_31(ax, da, A, bx, db, B, R)

Cartesian 3D (fp) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_32(ax, da, A, bx, db, B, R)

Cartesian 3D (fd) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_33(ax, da, A, bx, db, B, R)

Cartesian 3D (ff) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_34(ax, da, A, bx, db, B, R)

Cartesian 3D (fg) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_40(ax, da, A, bx, db, B, R)

Cartesian 3D (gs) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_41(ax, da, A, bx, db, B, R)

Cartesian 3D (gp) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_42(ax, da, A, bx, db, B, R)

Cartesian 3D (gd) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_43(ax, da, A, bx, db, B, R)

Cartesian 3D (gf) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

pysisyphus.wavefunction.ints.quadrupole3d.quadrupole3d_44(ax, da, A, bx, db, B, R)

Cartesian 3D (gg) quadrupole moment integrals. The origin is at R.

Generated code; DO NOT modify by hand!

17.1.1.25.1.1.13. Module contents