From c38836e3d7bccf1eb8458e3feaa3f39338ffc569 Mon Sep 17 00:00:00 2001 From: Rick Muller Date: Mon, 24 May 2021 21:14:15 -0600 Subject: [PATCH] Moved files and cleaned --- TODO.md | 7 +++++-- src/HGPold.jl | 10 +++++++--- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/TODO.md b/TODO.md index f0eeefd..ff24a49 100644 --- a/TODO.md +++ b/TODO.md @@ -15,7 +15,7 @@ - Host a webpage for MolecularIntegrals.jl - Put badge-link to docs in README.md file -## Release version 0.1.0 +## ~~~~~~~~~~~~~ Release version 0.1.0 ~~~~~~~~~~~~~~~~~~~~ - Register julia package wherever I'm supposed to do this - Post to discourse server @@ -23,8 +23,11 @@ - [Current version](). ## Additional improvements to Boys -- Interpolate +- [X] Interpolate - Gil, Johnson, Pople method + +## Speed eri_fetcher +- Loop over basis sets, then use iindex ## Include basis sets in g94 format - Don't need to include every one in BSE diff --git a/src/HGPold.jl b/src/HGPold.jl index 88da487..dd6948b 100644 --- a/src/HGPold.jl +++ b/src/HGPold.jl @@ -4,10 +4,14 @@ # # These functions implement recursive versions of the integral code, # hence the trailing "_r" in the names. These versions are not as fast -# than the versions in HGP2.jl, which should be preferred. +# than the versions in HGP.jl. -# There could be a slight space/speed savings in moving ax,ay,az to axyz, but since -# this code really isn't used, I'm not going to make this change now. +"vdiff(a,i,n) - Move vector a by n unit vectors in the i direction" +function vdiff(a::MVector{3,Int},i::Int,n::Int) + b = copy(a) + b[i] += n + return b +end function coulomb_hgp_r(a::PGBF,b::PGBF,c::PGBF,d::PGBF) return a.norm*b.norm*c.norm*d.norm*hrr_r(a.expn,a.xyz...,a.I,a.J,a.K,