Density matrix digestion

susilehtola · Jan 15, 2024 · 40bb0b4 · 40bb0b4
1 parent a8058d3
commit 40bb0b4
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Showing 2 changed files with 11 additions and 0 deletions.
diff --git a/src/density_fitting.cpp b/src/density_fitting.cpp
@@ -783,6 +783,15 @@ arma::mat DensityFit::calcJ(const arma::mat & P) const {
 
  // Get the expansion coefficients
  arma::vec c=compute_expansion(P);
+ return digestJ(c);
+}
+
+arma::mat DensityFit::calcJ(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";
+ throw std::logic_error(oss.str());
+ }
 
  arma::mat J(Nbf,Nbf);
  J.zeros();

diff --git a/src/density_fitting.h b/src/density_fitting.h
@@ -149,6 +149,8 @@ class DensityFit {
  arma::mat calcJ(const arma::mat & P) const;
  /// Get Coulomb matrix from P
  std::vector<arma::mat> calcJ(const std::vector<arma::mat> & P) const;
+ /// Digest J matrix from computed expansion
+ arma::mat digest(const arma::vec & gamma) const;
 
  /// Calculate force from P
  arma::vec forceJ(const arma::mat & P);