operators.h

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/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman

This file is part of JDFTx.

JDFTx is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

JDFTx is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with JDFTx.  If not, see <http://www.gnu.org/licenses/>.
-------------------------------------------------------------------*/

#ifndef JDFTX_ELECTRONIC_OPERATORS_H
#define JDFTX_ELECTRONIC_OPERATORS_H


#include <electronic/common.h>
#include <electronic/RadialFunction.h>
#include <core/VectorField.h>
#include <core/ScalarFieldArray.h>
#include <core/matrix3.h>

void removePhase(size_t N, complex* data, double& meanPhase, double& sigmaPhase, double& rmsImagErr);

//----------------- Scalar field operators ---------------------------

ScalarFieldTilde D(const ScalarFieldTilde&, int iDir); 
ScalarFieldTilde DD(const ScalarFieldTilde&, int iDir, int jDir); 
ScalarFieldTildeArray lGradient(const ScalarFieldTilde&, int l); 
ScalarFieldTilde lDivergence(const ScalarFieldTildeArray&, int l); 


void multiplyBlochPhase(complexScalarField&, const vector3<>& k);

ScalarField pointGroupGather(const ScalarField&, const matrix3<int>& mMesh);
complexScalarField pointGroupGather(const complexScalarField&, const matrix3<int>& mMesh);

ScalarField pointGroupScatter(const ScalarField&, const matrix3<int>& mMesh);
complexScalarField pointGroupScatter(const complexScalarField&, const matrix3<int>& mMesh);


ScalarField radialFunction(const GridInfo& gInfo, const RadialFunctionG& f, vector3<> r0); //calls ScalarFieldTilde radialFunctionG

void radialFunctionG(const RadialFunctionG& f, RealKernel& Kernel);  //calls ScalarFieldTilde radialFunctionG

ScalarFieldTilde radialFunctionG(const GridInfo& gInfo, const RadialFunctionG& f, vector3<> r0);

ScalarFieldTilde operator*(const RadialFunctionG&, const ScalarFieldTilde&);

ScalarFieldTilde operator*(const RadialFunctionG&, ScalarFieldTilde&&);

VectorFieldTilde operator*(const RadialFunctionG&, const VectorFieldTilde&);

VectorFieldTilde operator*(const RadialFunctionG&, VectorFieldTilde&&);


//------------------------------ ColumnBundle operators ---------------------------------

ColumnBundle Idag_DiagV_I(const ColumnBundle& C, const ScalarFieldArray& V);

ColumnBundle L(const ColumnBundle &Y); 
ColumnBundle Linv(const ColumnBundle &Y); 
ColumnBundle O(const ColumnBundle &Y, std::vector<matrix>* VdagY=0); 
ColumnBundle D(const ColumnBundle &Y, int iDir); 
ColumnBundle DD(const ColumnBundle &Y, int iDir, int jDir); 

void precond_inv_kinetic(ColumnBundle &Y, double KErollover); 

diagMatrix diagDot(const ColumnBundle& X, const ColumnBundle& Y); 
void precond_inv_kinetic_band(ColumnBundle& Y, const diagMatrix& KEref); 

ColumnBundle translate(ColumnBundle&&, vector3<> dr); 
ColumnBundle translate(const ColumnBundle&, vector3<> dr); 
void translateColumns(ColumnBundle&, const vector3<>* dr); 

ColumnBundle switchBasis(const ColumnBundle&, const Basis&); 

//------------------------------ ColumnBundle reductions ---------------------------------

complex traceinner(const diagMatrix &F, const ColumnBundle &X,const ColumnBundle &Y);

ScalarFieldArray diagouterI(const diagMatrix &F,const ColumnBundle &X, int nDensities, const GridInfo* gInfoOut=0);

#endif // JDFTX_ELECTRONIC_OPERATORS_H