From 3b8a0d64e3b0ad489003429f6a5770e4e1cfb5cc Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 29 Oct 2022 17:21:55 +0200 Subject: [PATCH] Added r_power for Slater integrals --- trex.org | 2 ++ 1 file changed, 2 insertions(+) diff --git a/trex.org b/trex.org index a6239d3..bf8a143 100644 --- a/trex.org +++ b/trex.org @@ -322,6 +322,7 @@ power = [ | ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | | ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | | ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | + | ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) | | ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | | ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) | | ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) | @@ -339,6 +340,7 @@ power = [ , "nucleus_index" : [ "index", [ "basis.shell_num" ] ] , "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ] , "shell_factor" : [ "float", [ "basis.shell_num" ] ] + , "r_power" : [ "int" , [ "basis.shell_num" ] ] , "shell_index" : [ "index", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ] , "coefficient" : [ "float", [ "basis.prim_num" ] ]