From 146f7036fdebdc6992631197b189dcce51760987 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Jan 2024 17:26:45 +0200 Subject: [PATCH] Fix issue in previous commit --- src/density_fitting.cpp | 4 ++-- src/density_fitting.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/density_fitting.cpp b/src/density_fitting.cpp index 6a42d6fd..60cd3327 100644 --- a/src/density_fitting.cpp +++ b/src/density_fitting.cpp @@ -783,10 +783,10 @@ arma::mat DensityFit::calcJ(const arma::mat & P) const { // Get the expansion coefficients arma::vec c=compute_expansion(P); - return digestJ(c); + return calcJ_vector(c); } -arma::mat DensityFit::calcJ(const arma::vec & c) const { +arma::mat DensityFit::calcJ_vector(const arma::vec & c) const { if(c.n_elem != Naux) { std::ostringstream oss; oss << "Error in DensityFit: Naux = " << Naux << ", c.n_elem = " << c.n_elem << "!\n"; diff --git a/src/density_fitting.h b/src/density_fitting.h index 5d6337d1..341995f9 100644 --- a/src/density_fitting.h +++ b/src/density_fitting.h @@ -150,7 +150,7 @@ class DensityFit { /// Get Coulomb matrix from P std::vector calcJ(const std::vector & P) const; /// Digest J matrix from computed expansion - arma::mat digest(const arma::vec & gamma) const; + arma::mat calcJ_vector(const arma::vec & gamma) const; /// Calculate force from P arma::vec forceJ(const arma::mat & P);