Update CHANGELOG.md

Author: Roberto Di Remigio

CHANGELOG.md

@@ -10,20 +10,15 @@
 - For all solvers, the symmetrization needed to obtain the polarization weights
   happens directly on the computed charges, instead of symmetrizing the system
   matrices.
-- The `IEFSolver` object now stores the unsymmetrized T and R matrices.
-  The explicit calculation of the inverse of T is thus avoided, the drawback is
-  that two square matrices of size equal to the cavity size are stored instead
-  of just one. A [partially pivoted LU decomposition](http://eigen.tuxfamily.org/dox/classEigen_1_1PartialPivLU.html)
-  is used to solve the linear system.
-  In the isotropic case no inverses are ever explicitly calculated. In the
-  anisotropic case, the inverse of the internal S matrix is still needed to
-  form R.
+- The `IEFSolver` object stores the unsymmetrized T^-1R matrices.
+  A [partially pivoted LU decomposition](http://eigen.tuxfamily.org/dox/classEigen_1_1PartialPivLU.html)
+  is used to compute T^-1R.
+  A [robust Cholesky decomposition](http://eigen.tuxfamily.org/dox/classEigen_1_1LDLT.html) is
+  used to form the R matrix in the anisotropic IEF case.
 - The `CPCMSolver` object now stores the scaled, unsymmetrized S matrix. The
   explicit calculation and storage of its inverse is thus avoided.
   A [robust Cholesky decomposition](http://eigen.tuxfamily.org/dox/classEigen_1_1LDLT.html) is
   used to solve the linear equation system.
-  The symmetrization needed to obtain the polarization weights happens directly
-  on the computed charges.
 - The `hermitivitize` function can now correctly symmetrize vectors.
 
 ### Fixed

src/solver/CPCMSolver.cpp

@@ -31,8 +31,8 @@
 
 #include "Config.hpp"
 
-#include <Eigen/Core>
 #include <Eigen/Cholesky>
+#include <Eigen/Core>
 
 #include "cavity/Cavity.hpp"
 #include "cavity/Element.hpp"
@@ -43,11 +43,11 @@
 void CPCMSolver::buildSystemMatrix_impl(const Cavity & cavity, const IGreensFunction & gf_i, const IGreensFunction & gf_o)
 {
   if (!isotropic_) PCMSOLVER_ERROR("C-PCM is defined only for isotropic environments!", BOOST_CURRENT_FUNCTION);
-  TIMER_ON("Computing SI");
+  TIMER_ON("Computing S");
   double epsilon = profiles::epsilon(gf_o.permittivity());
-  SI_ = gf_i.singleLayer(cavity.elements());
-  SI_ /= (epsilon - 1.0)/(epsilon + correction_);
-  TIMER_OFF("Computing SI");
+  S_ = gf_i.singleLayer(cavity.elements());
+  S_ /= (epsilon - 1.0)/(epsilon + correction_);
+  TIMER_OFF("Computing S");
 
   // Symmetry-pack
   // The number of irreps in the group
@@ -59,10 +59,10 @@ void CPCMSolver::buildSystemMatrix_impl(const Cavity & cavity, const IGreensFunc
   // into "block diagonal" when all other manipulations are done.
   if (cavity.pointGroup().nrGenerators() != 0) {
     TIMER_ON("Symmetry blocking");
-    symmetryBlocking(SI_, cavity.size(), dimBlock, nrBlocks);
+    symmetryBlocking(S_, cavity.size(), dimBlock, nrBlocks);
     TIMER_OFF("Symmetry blocking");
   }
-  symmetryPacking(blockSI_, SI_, dimBlock, nrBlocks);
+  symmetryPacking(blockS_, S_, dimBlock, nrBlocks);
 
   built_ = true;
 }
@@ -72,12 +72,12 @@ Eigen::VectorXd CPCMSolver::computeCharge_impl(const Eigen::VectorXd & potential
   // The potential and charge vector are of dimension equal to the
   // full dimension of the cavity. We have to select just the part
   // relative to the irrep needed.
-  int fullDim = SI_.rows();
+  int fullDim = S_.rows();
   Eigen::VectorXd charge = Eigen::VectorXd::Zero(fullDim);
-  int nrBlocks = blockSI_.size();
+  int nrBlocks = blockS_.size();
   int irrDim = fullDim/nrBlocks;
   charge.segment(irrep*irrDim, irrDim) =
-    - blockSI_[irrep].ldlt().solve(potential.segment(irrep*irrDim, irrDim));
+    - blockS_[irrep].ldlt().solve(potential.segment(irrep*irrDim, irrDim));
   // Symmetrize ASC charge := (charge + charge*)/2
   if (hermitivitize_) hermitivitize(charge);
 

src/solver/CPCMSolver.hpp

@@ -45,10 +45,10 @@ class IGreensFunction;
  *  \author Roberto Di Remigio
  *  \date 2013, 2016
  *
- *  \note We store the unsymmetrized SI matrix and use a robust
+ *  \note We store the unsymmetrized S matrix and use a robust
  *  Cholesky decomposition to solve for the ASC. The ASC is then
  *  symmetrized. This avoids computing and storing the inverse explicitly.
- *  The SI matrix is already scaled by the dielectric factor entering the
+ *  The S matrix is already scaled by the dielectric factor entering the
  *  definition of the conductor model!
  */
 
@@ -71,10 +71,10 @@ class CPCMSolver : public PCMSolver
     bool hermitivitize_;
     /*! Correction for the conductor results */
     double correction_;
-    /*! SI matrix, not symmetry blocked */
-    Eigen::MatrixXd SI_;
-    /*! SI matrix, symmetry blocked form */
-    std::vector<Eigen::MatrixXd> blockSI_;
+    /*! S matrix, not symmetry blocked */
+    Eigen::MatrixXd S_;
+    /*! S matrix, symmetry blocked form */
+    std::vector<Eigen::MatrixXd> blockS_;
 
     /*! \brief Calculation of the PCM matrix
      *  \param[in] cavity the cavity to be used