Commit 4e233f3c by Francois Gygi

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
parent c1e5679d
......@@ -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);
......
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