forked from lijiext/lammps
48 lines
1.5 KiB
C++
48 lines
1.5 KiB
C++
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#include "WeakEquationSchrodinger.h"
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#include "Material.h"
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#include <iostream>
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#include <fstream>
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namespace ATC {
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//==============================================================
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// Class WeakEquationSchrodinger
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//==============================================================
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//--------------------------------------------------------------
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// Constructor
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//--------------------------------------------------------------
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WeakEquationSchrodinger::WeakEquationSchrodinger()
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: WeakEquation(EIGENVALUE_PDE,ELECTRON_WAVEFUNCTION,1) // w=0 inhomo soln
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{}
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//--------------------------------------------------------------
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// Destructor
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//---------------------------------------------------------------------
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WeakEquationSchrodinger::~WeakEquationSchrodinger(void)
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{}
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//---------------------------------------------------------------------
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void WeakEquationSchrodinger::BB_tangent_coefficients(
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const FieldName field,
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const FIELD_MATS & fields,
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const Material* material,
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DENS_MAT &coefs) const
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{
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material->inv_effective_mass(fields, coefs);// scaled by 1/2 hbar^2
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}
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//---------------------------------------------------------------------
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void WeakEquationSchrodinger::NN_tangent_coefficients(
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const FieldName field,
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const FIELD_MATS & fields,
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const Material* material,
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DENS_MAT & V) const
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{
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material->band_edge_potential(fields,V);
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FIELD_MATS::const_iterator phiField = fields.find(ELECTRIC_POTENTIAL);
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const DENS_MAT & phi = phiField->second;
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V -= phi; // phi in volts equals |e|*phi in [eV]'s
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}
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};
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