Add helper functions to evaluate exchange matrix with occupations giv…

…en as armadillo vectors
susilehtola · Feb 2, 2024 · af9e19b · af9e19b
1 parent 6373505
commit af9e19b
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Showing 4 changed files with 25 additions and 0 deletions.
diff --git a/src/density_fitting.cpp b/src/density_fitting.cpp
@@ -1095,6 +1095,10 @@ arma::mat DensityFit::calcK(const arma::mat & Corig, const std::vector<double> &
   return K;
 }
 
+arma::mat DensityFit::calcK(const arma::mat & Corig, const arma::vec & occo, size_t fitmem) const {
+  return calcK(Corig, arma::conv_to<std::vector<double>>::from(occo), fitmem);
+}
+
 arma::cx_mat DensityFit::calcK(const arma::cx_mat & Corig, const std::vector<double> & occo, size_t fitmem) const {
   if(Corig.n_rows != Nbf) {
     std::ostringstream oss;
@@ -1136,6 +1140,10 @@ arma::cx_mat DensityFit::calcK(const arma::cx_mat & Corig, const std::vector<dou
   return K;
 }
 
+arma::cx_mat DensityFit::calcK(const arma::cx_mat & Corig, const arma::vec & occo, size_t fitmem) const {
+  return calcK(Corig, arma::conv_to<std::vector<double>>::from(occo), fitmem);
+}
+
 size_t DensityFit::get_Norb() const {
   return Nbf;
 }

diff --git a/src/density_fitting.h b/src/density_fitting.h
@@ -155,6 +155,11 @@ class DensityFit {
   /// Get exchange matrix from orbitals with occupation numbers occs
   arma::cx_mat calcK(const arma::cx_mat & C, const std::vector<double> & occs, size_t fitmem) const;
 
+  /// Get exchange matrix from orbitals with occupation numbers occs
+  arma::mat calcK(const arma::mat & C, const arma::vec & occs, size_t fitmem) const;
+  /// Get exchange matrix from orbitals with occupation numbers occs
+  arma::cx_mat calcK(const arma::cx_mat & C, const arma::vec & occs, size_t fitmem) const;
+
   /// Get the number of orbital functions
   size_t get_Norb() const;
   /// Get the number of auxiliary functions

diff --git a/src/erichol.cpp b/src/erichol.cpp
@@ -768,6 +768,10 @@ arma::mat ERIchol::calcK(const arma::mat & C, const std::vector<double> & occs)
   return K;
 }
 
+arma::mat ERIchol::calcK(const arma::mat & C, const arma::vec & occs) const {
+  return calcK(C, arma::conv_to<std::vector<double>>::from(occs));
+}
+
 arma::cx_mat ERIchol::calcK(const arma::cx_mat & C, const std::vector<double> & occs) const {
   arma::cx_mat K(C.n_rows,C.n_rows);
   K.zeros();
@@ -788,6 +792,10 @@ arma::cx_mat ERIchol::calcK(const arma::cx_mat & C, const std::vector<double> &
   return K;
 }
 
+arma::cx_mat ERIchol::calcK(const arma::cx_mat & C, const arma::vec & occs) const {
+  return calcK(C, arma::conv_to<std::vector<double>>::from(occs));
+}
+
 void ERIchol::B_matrix(arma::mat & Br) const {
   Br.zeros(Nbf*Nbf,B.n_cols);
   for(size_t P=0;P<B.n_cols;P++)

diff --git a/src/erichol.h b/src/erichol.h
@@ -96,11 +96,15 @@ class ERIchol {
   arma::mat calcK(const arma::vec & C) const;
   /// Form exchange matrix
   arma::mat calcK(const arma::mat & C, const std::vector<double> & occs) const;
+  /// Form exchange matrix
+  arma::mat calcK(const arma::mat & C, const arma::vec & occs) const;
 
   /// Form exchange matrix
   arma::cx_mat calcK(const arma::cx_vec & C) const;
   /// Form exchange matrix
   arma::cx_mat calcK(const arma::cx_mat & C, const std::vector<double> & occs) const;
+  /// Form exchange matrix
+  arma::cx_mat calcK(const arma::cx_mat & C, const arma::vec & occs) const;
 
   /// Get full B matrix
   void B_matrix(arma::mat & B) const;