From 75ac1857abe51253d5bad5cebe6689491d9bd23b Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 20 Oct 2020 11:47:41 -0600 Subject: [PATCH] Clarified order of rho_alpha_beta density functions --- doc/src/pair_eam.rst | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index 690b387bad..e2b6957032 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -345,8 +345,11 @@ given by \rho_{\alpha\beta} (r_{ij})\right) + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) +where :math:`\rho_{\alpha\beta}` refers to the density contributed +by a neighbor atom J of element :math:`\beta` at the site of atom I +of element :math:`\alpha`. This has the same form as the EAM formula above, except that rho is -now a functional specific to the atomic types of both atoms I and J, +now a functional specific to the elements of both atoms I and J, so that different elements can contribute differently to the total electron density at an atomic site depending on the identity of the element at that atomic site. @@ -393,20 +396,20 @@ have an ".eam.fs" suffix. They are formatted as follows: The 5-line header section is identical to an EAM *setfl* file. -Following the header are Nelements sections, one for each element I, +Following the header are Nelements sections, one for each element :math:`\beta`, each with the following format: * line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC) * embedding function F(rho) (Nrho values) -* density function rho(r) for element I at element 1 (Nr values) -* density function rho(r) for element I at element 2 +* density function :math:`\rho_{1\beta} (r)` for element :math:`\beta` at element 1 (Nr values) +* density function :math:`\rho_{2\beta} (r)` for element :math:`\beta` at element 2 * ... -* density function rho(r) for element I at element Nelement +* density function :math:`\rho_{N_{elem}\beta} (r)` for element :math:`\beta` at element :math:`N_{elem}` The units of these quantities in line 1 are the same as for *setfl* files. Note that the rho(r) arrays in Finnis/Sinclair can be -asymmetric (i,j != j,i) so there are Nelements\^2 of them listed in the -file. +asymmetric (:math:`\rho_{\alpha\beta} (r) \neq \rho_{\beta\alpha} (r)` ) +so there are Nelements\^2 of them listed in the file. Following the Nelements sections, Nr values for each pair potential phi(r) array are listed in the same manner (r\*phi, units of