Modified to ensure that the print function outputs exactly what is read in

the potential input file. This guarantees exact reproducibility after reloading
a sample.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1388 cba15fb0-1239-40c8-b417-11db7ca47a34

src/Species.h

@@ -31,13 +31,13 @@ class Species
   int nlm_;             // number of non-local projectors:
   int ndft_;
 
-  std::vector<std::vector<double> > vps_spl_, phi_spl_;
-  std::vector<double>          gspl_, vlocg_, vlocg_spl;
-  std::vector<std::vector<double> > vnlg_, vnlg_spl;
+  std::vector<std::vector<double> > vps_spl_, vps_spl2_, phi_spl_, phi_spl2_;
+  std::vector<double>               gspl_, vlocg_spl_, vlocg_spl2_;
+  std::vector<std::vector<double> > vnlg_spl_, vnlg_spl2_;
   std::vector<double> wsg_;  // wsg_[l] Kleinman-Bylander weight
                              // 1/<phi|delta_V|phi>
 
-  std::vector<double> rps_;  // radial linear mesh (same for all l)
+  std::vector<double> rps_spl_;  // radial linear mesh (same for all l)
 
   std::string name_;         // name used in current application
   std::string uri_;          // uri of the resource defining the pseudopotential
@@ -53,8 +53,8 @@ class Species
   int nquad_;          // number of semi-local quadrature points
   double rquad_;       // end of semi-local quadrature interval
   double deltar_;      // mesh spacing for potentials and wavefunctions
-  std::vector<std::vector<double> > vps_;  // potentials for each l
-  std::vector<std::vector<double> > phi_;  // atomic wavefunctions for each l
+  std::vector<std::vector<double> > vps_;  // potentials for each l (input)
+  std::vector<std::vector<double> > phi_;  // atomic wf for each l (input)
   double rcps_;        // cutoff radius of gaussian pseudocharge
 
   public:
@@ -93,8 +93,8 @@ class Species
   double wsg(int l) { return wsg_[l]; };
   double rcut_loc(double epsilon); // radius beyond which potential is local
 
-  const std::vector<std::vector<double> >& vps(void) const { return vps_; }
-  const std::vector<std::vector<double> >& phi(void) const { return phi_; }
+  const std::vector<std::vector<double> >& vps(void) const { return vps_spl_; }
+  const std::vector<std::vector<double> >& phi(void) const { return phi_spl_; }
 
   bool initialize(double rcps);
   void info(std::ostream& os);