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src
solvers
restrictedhartreefocksolver.h
Go to the documentation of this file.
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#ifndef RESTRICTEDHARTREEFOCKSOLVER_H
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#define RESTRICTEDHARTREEFOCKSOLVER_H
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#include "
solvers/hartreefocksolver.h
"
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class
ElectronSystem
;
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class
RestrictedHartreeFockSolver
:
public
HartreeFockSolver
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{
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public
:
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RestrictedHartreeFockSolver
(
ElectronSystem
*
electronSystem
);
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virtual
~RestrictedHartreeFockSolver
();
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virtual
void
setup
();
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virtual
void
advance
();
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virtual
void
solve
();
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virtual
double
energy
();
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const
mat &
densityMatrix
()
const
;
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const
mat&
coefficientMatrix
()
const
;
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void
setInitialCoefficientMatrix
(
const
mat &coefficients);
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private
:
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void
setupFockMatrix();
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void
setupDensityMatrix();
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void
resetCoefficientMatrix();
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void
resetFockMatrix();
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double
coupledMatrixTilde(
int
p,
int
q,
int
r,
int
s);
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// Matrices
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mat m_fockMatrix;
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mat m_densityMatrix;
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mat m_coefficientMatrix;
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vec m_fockEnergies;
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mat m_initialCoefficientMatrix;
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// Variables
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double
m_energy = 0;
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bool
m_initialCoefficientMatrixSetManually;
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};
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#endif // RESTRICTEDHARTREEFOCKSOLVER_H
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