Commit 6f049b70 by Francois Gygi

Fixed x_coeff in RSHFunctional.C Cleanup & comment

parent af533cea
......@@ -15,6 +15,18 @@
// ExchangeOperator.C
//
////////////////////////////////////////////////////////////////////////////////
//
// Screened exchange operator
// Diagonal screening is used with interaction potential
// vint(r) = alpha_sx * erf(mu_sx*r)/r + beta_sx * erfc(mu_sx*r)/r
// The parameters alpha_sx, beta_sx and mu_sx are provided to the constructor
//
// Special cases:
// alpha_sx = beta_sx = 0: no interaction
// alpha_sx = beta_sx: Coulomb potential with prefactor alpha_sx (= beta_sx)
// alpha_sx = 0, beta_sx = 0.25, mu = 0.11: HSE
//
////////////////////////////////////////////////////////////////////////////////
#include <iostream>
#include <fstream>
......@@ -39,7 +51,6 @@ ExchangeOperator::ExchangeOperator( Sample& s, double alpha_sx,
double beta_sx, double mu_sx ) :
s_(s), wf0_(s.wf), dwf0_(s.wf), wfc_(s.wf),
alpha_sx_(alpha_sx), beta_sx_(beta_sx), mu_sx_(mu_sx),
coulomb_(alpha_sx==beta_sx),
gcontext_(s.wf.sd(0,0)->context())
{
// check validity of the values of alpha_sx, beta_sx, mu_sx
......
......@@ -177,9 +177,6 @@ class ExchangeOperator
double dvint(double g2);
double vint_div_scal(double rc);
// coulomb potential flag (true if alpha_sx==beta_sx)
bool coulomb_;
public:
// constructor
......
......@@ -50,9 +50,8 @@ const double A = 1.0161144, B = -0.37170836, C = -0.077215461, D = 0.57786348,
// constructor
RSHFunctional::RSHFunctional(const vector<vector<double> > &rhoe,
double alpha_RSH, double beta_RSH, double mu_RSH):
//!! todo: remove x_coeff and c_coeff initialization in next line
x_coeff_(0.75), c_coeff_(1.0), alpha_RSH_(alpha_RSH), beta_RSH_(beta_RSH),
mu_RSH_(mu_RSH), omega(mu_RSH)
alpha_RSH_(alpha_RSH), beta_RSH_(beta_RSH), mu_RSH_(mu_RSH), omega(mu_RSH),
x_coeff_(1.0-beta_RSH), c_coeff_(1.0)
{
// nonmagnetic or magnetic
_nspin = rhoe.size();
......
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