Kinetic Energy Functionals ========================== Kinetic Energy Functional Template Class ---------------------------------------- .. _kinetic_template: .. autoclass:: functionals.KineticFunctional :members: Exact Kinetic Energy Functionals -------------------------------- Thomas-Fermi Functional ^^^^^^^^^^^^^^^^^^^^^^^ .. _tf: .. autofunction:: functionals.ThomasFermi von Weizsaecker Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^ .. _vw: .. autofunction:: functionals.Weizsaecker Semi-local Kinetic Energy Functionals ------------------------------------- Semi-local functionals generally take the form .. math:: T_\text{S}[n] = T_\text{vW}[n] + \int d^3\mathbf{r} ~ F_\theta[n](\mathbf{r}) \tau_\text{TF}(\mathbf{r}) where :math:`T_\text{vW}[n]` is the von Weizsaecker kinetic energy functional, :math:`\tau_\text{TF}(\mathbf{r})` is the Thomas-Fermi kinetic energy density and :math:`F_\theta[n](\mathbf{r})` is the Pauli enhancement factor to be approximated. Often, the Pauli enhancement factor is made a function of the :ref:`reduced gradient `, .. math:: s = \frac{|\nabla f|}{2(3\pi)^{1/3} n^{4/3}} and the :ref:`reduced Laplacian `, .. math:: q = \frac{\nabla^2 f}{4(3\pi)^{2/3} n^{5/3}} vWGTF Functionals ^^^^^^^^^^^^^^^^^ .. autofunction:: functionals.vWGTF1 .. autofunction:: functionals.vWGTF2 Luo-Karasiev-Trickey (LKT) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. _lkt: .. autofunction:: functionals.LuoKarasievTrickey Pauli-Gaussian Functionals ^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.PauliGaussian :members: Yukawa GGA Functionals ^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.YukawaGGA :members: Non-local Kinetic Energy Functionals ------------------------------------ Wang-Teter (WT) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: functionals.WangTeter Perrot Functional ^^^^^^^^^^^^^^^^^ .. autofunction:: functionals.Perrot Smargiassi-Madden (SM) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: functionals.SmargiassiMadden Wang-Govind-Carter 98 (WGC98) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: functionals.WangGovindCarter98 Wang-Teter Style Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.WangTeterStyleFunctional :members: Wang-Govind-Carter 99 (WGC99) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.WangGovindCarter99 :members: Foley-Madden (FM) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.FoleyMadden :members: KGAP Functional ^^^^^^^^^^^^^^^ .. autofunction:: functionals.KGAP Huang-Carter (HC) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. _hc: .. autoclass:: functionals.HuangCarter :members: Revised Huang-Carter (revHC) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. _revhc: .. autoclass:: functionals.RevisedHuangCarter :members: Mi-Genova-Pavanello (MGP) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autoclass:: functionals.MiGenovaPavanello :members: Xu-Wang-Ma (XWM) Functional ^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. _xwm: .. autofunction:: functionals.XuWangMa