diff --git a/gbasis/evals/electrostatic_potential.py b/gbasis/evals/electrostatic_potential.py index d90dd3ca..5f3a90bd 100644 --- a/gbasis/evals/electrostatic_potential.py +++ b/gbasis/evals/electrostatic_potential.py @@ -14,6 +14,21 @@ def electrostatic_potential( ): r"""Return the electrostatic potentials of the basis set in the Cartesian form. + .. math:: + \begin{align} + &- \left( + - \sum_A \frac{Z_A}{|\mathbf{R}_C - \mathbf{R}_A|} + + \sum_{ab} \gamma_{ab} \int \phi_a(\mathbf{r}) \frac{1}{|\mathbf{r} - \mathbf{R}_C|} \phi_b(\mathbf{r}) d\mathbf{r} + \right)\\ + &= + \sum_A \frac{Z_A}{|\mathbf{R}_C - \mathbf{R}_A|} + - \sum_{ab} \gamma_{ab} \int \phi_a(\mathbf{r}) \frac{1}{|\mathbf{r} - \mathbf{R}_C|} \phi_b(\mathbf{r}) d\mathbf{r} + \end{align} + + where :math:`\mathbf{R}_C` is the coordinate of a unitary point charge, :math:`\mathbf{R}_A` is the + coordinate of the nucleus :math:`A`, :math:`Z_A` its charge, and :math:`\gamma_{ab}` is the + one-electron density matrix. + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/angular_momentum.py b/gbasis/integrals/angular_momentum.py index eb0c077c..f19046be 100644 --- a/gbasis/integrals/angular_momentum.py +++ b/gbasis/integrals/angular_momentum.py @@ -159,6 +159,21 @@ def construct_array_contraction(contractions_one, contractions_two): def angular_momentum_integral(basis, transform=None): r"""Return the integral over :math:`hat{L}` of the given basis set. + .. math:: + \begin{align} + \left< \hat{\mathbf{L}} \right> + &= \int \phi_a(\mathbf{r}) \left( -i \mathbf{r} \times \nabla \right) \phi_b(\mathbf{r}) d\mathbf{r}\\ + &= -i + \begin{bmatrix} + \int \phi_a(\mathbf{r}) y\frac{\partial}{\partial z} \phi_b(\mathbf{r}) d\mathbf{r} + - \int \phi_a(\mathbf{r}) z\frac{\partial}{\partial y} \phi_b(\mathbf{r}) d\mathbf{r}\\\\ + \int \phi_a(\mathbf{r}) z\frac{\partial}{\partial x} \phi_b(\mathbf{r}) d\mathbf{r} + - \int \phi_a(\mathbf{r}) x\frac{\partial}{\partial z} \phi_b(\mathbf{r}) d\mathbf{r}\\\\ + \int \phi_a(\mathbf{r}) x\frac{\partial}{\partial y} \phi_b(\mathbf{r}) d\mathbf{r} + - \int \phi_a(\mathbf{r}) y\frac{\partial}{\partial x} \phi_b(\mathbf{r}) d\mathbf{r}\\\\ + \end{bmatrix} + \end{align} + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/electron_repulsion.py b/gbasis/integrals/electron_repulsion.py index 20b57461..dc3cde8e 100644 --- a/gbasis/integrals/electron_repulsion.py +++ b/gbasis/integrals/electron_repulsion.py @@ -208,6 +208,24 @@ def electron_repulsion_integral( ): """Return the electron repulsion integrals fo the given basis set. + In the Chemists' notation, the integrals are: + + .. math:: + + \int \phi^*_a(\mathbf{r}_1) \phi_b(\mathbf{r}_1) + \frac{1}{|\mathbf{r}_1 - \mathbf{r}_2|} + \phi^*_c(\mathbf{r}_2) \phi_d(\mathbf{r}_2) d\mathbf{r} + + And in the Physicists' notation: + + .. math:: + \int \phi^*_a(\mathbf{r}_1) \phi^*_b(\mathbf{r}_2) + \frac{1}{|\mathbf{r}_1 - \mathbf{r}_2|} + \phi_c(\mathbf{r}_1) \phi_d(\mathbf{r}_2) d\mathbf{r} + + where :math:`\mathbf{r}_1` and :math:`\mathbf{r}_2` are the coordinates of the first and + second electron. + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/kinetic_energy.py b/gbasis/integrals/kinetic_energy.py index ac67c263..39f7897d 100644 --- a/gbasis/integrals/kinetic_energy.py +++ b/gbasis/integrals/kinetic_energy.py @@ -122,6 +122,18 @@ def construct_array_contraction(contractions_one, contractions_two): def kinetic_energy_integral(basis, transform=None): """Return kinetic energy integral of the given basis set. + .. math:: + \begin{align} + \left< \hat{T} \right> + &= \int \phi_a(\mathbf{r}) \left( -\frac{1}{2} \nabla^2 \right) \phi_b(\mathbf{r}) d\mathbf{r}\\ + &= -\frac{1}{2} + \left( + \int \phi_a(\mathbf{r}) \frac{\partial^2}{\partial x^2} \phi_b(\mathbf{r}) d\mathbf{r} + + \int \phi_a(\mathbf{r}) \frac{\partial^2}{\partial y^2} \phi_b(\mathbf{r}) d\mathbf{r} + + \int \phi_a(\mathbf{r}) \frac{\partial^2}{\partial z^2} \phi_b(\mathbf{r}) d\mathbf{r} + \right) + \end{align} + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/moment.py b/gbasis/integrals/moment.py index 44ec36ef..ae9a35de 100644 --- a/gbasis/integrals/moment.py +++ b/gbasis/integrals/moment.py @@ -160,6 +160,13 @@ class if the first four indices correspond to the segmented contraction and the def moment_integral(basis, moment_coord, moment_orders, transform=None): """Return moment integral of the given basis set. + .. math:: + + \int \phi_a (\mathbf{r}) (x - X_C)^{c_x} (y - Y_C)^{c_y} (z - Z_C)^{c_z} \phi_b (\mathbf{r}) d\mathbf{r} + + where :math:`X_C`, :math:`Y_C`, and :math:`Z_C` are the coordinates of the center of the moment, and + :math:`c_x`, :math:`c_y`, and :math:`c_z` are the orders of the moment. + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/momentum.py b/gbasis/integrals/momentum.py index ac4b1dd9..8e291636 100644 --- a/gbasis/integrals/momentum.py +++ b/gbasis/integrals/momentum.py @@ -115,6 +115,18 @@ def construct_array_contraction(contractions_one, contractions_two): def momentum_integral(basis, transform=None): """Return integral over momentum operator of the given basis set. + .. math:: + \begin{align} + \left< \hat{\mathbf{p}} \right> + &= \int \phi_a(\mathbf{r}) \left( -i \nabla \right) \phi_b(\mathbf{r}) d\mathbf{r}\\ + &= -i + \begin{bmatrix} + \int \phi_a(\mathbf{r}) \frac{\partial}{\partial x} \phi_b(\mathbf{r}) d\mathbf{r}\\\\ + \int \phi_a(\mathbf{r}) \frac{\partial}{\partial y} \phi_b(\mathbf{r}) d\mathbf{r}\\\\ + \int \phi_a(\mathbf{r}) \frac{\partial}{\partial z} \phi_b(\mathbf{r}) d\mathbf{r} + \end{bmatrix} + \end{align} + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/nuclear_electron_attraction.py b/gbasis/integrals/nuclear_electron_attraction.py index 355c2328..a273d31f 100644 --- a/gbasis/integrals/nuclear_electron_attraction.py +++ b/gbasis/integrals/nuclear_electron_attraction.py @@ -8,6 +8,12 @@ def nuclear_electron_attraction_integral( ): """Return the nuclear electron attraction integrals of the basis set in the Cartesian form. + .. math:: + + \int \phi_a(\mathbf{r}) \frac{-Z_C}{|\mathbf{r} - \mathbf{R}_C|} \phi_b(\mathbf{r}) d\mathbf{r} + + where :math:`\mathbf{R}_C` is the coordinate of the nucleus :math:`C` and :math:`Z_C` its charge. + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/overlap.py b/gbasis/integrals/overlap.py index 5079aaec..f51a6d8b 100644 --- a/gbasis/integrals/overlap.py +++ b/gbasis/integrals/overlap.py @@ -111,6 +111,12 @@ def construct_array_contraction(contractions_one, contractions_two): def overlap_integral(basis, transform=None): """Return overlap integral of the given basis set. + .. math:: + + \int \phi_a (\mathbf{r}) \phi_b (\mathbf{r}) d\mathbf{r} + + where :math:`\phi_a(\mathbf{r})` and :math:`\phi_b(\mathbf{r})` are the basis functions + Parameters ---------- basis : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/overlap_asymm.py b/gbasis/integrals/overlap_asymm.py index bccb23b3..66a2482b 100644 --- a/gbasis/integrals/overlap_asymm.py +++ b/gbasis/integrals/overlap_asymm.py @@ -71,6 +71,12 @@ def overlap_integral_asymmetric( ): """Return overlap integrals between two basis sets. + .. math:: + + \int \phi_a (\mathbf{r}) \psi_b (\mathbf{r}) d\mathbf{r} + + where :math:`\phi_a` and :math:`\psi_b` are the basis functions in `basis_one` and `basis_two`. + Parameters ---------- basis_one : list/tuple of GeneralizedContractionShell diff --git a/gbasis/integrals/point_charge.py b/gbasis/integrals/point_charge.py index 7a615696..a71783ac 100644 --- a/gbasis/integrals/point_charge.py +++ b/gbasis/integrals/point_charge.py @@ -271,6 +271,12 @@ def point_charge_integral( ): r"""Return the point-charge interaction integrals of basis set in the given coordinate systems. + .. math:: + + \int \phi_a(\mathbf{r}) \frac{1}{|\mathbf{r} - \mathbf{R}_C|} \phi_b(\mathbf{r}) d\mathbf{r} + + where :math:`\mathbf{R}_C` is the position of the point charge. + Parameters ---------- basis : list/tuple of GeneralizedContractionShell