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SHCInonessentials.h
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SHCInonessentials.h
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/*
Developed by Sandeep Sharma with contributions from James E. T. Smith and Adam A. Holmes, 2017
Copyright (c) 2017, Sandeep Sharma
This file is part of DICE.
This program 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.
This program 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 this program.
If not, see <http://www.gnu.org/licenses/>.
*/
#ifndef SHCI_NONESSENTIALS_H
#define SHCI_NONESSENTIALS_H
#include <vector>
#include <Eigen/Dense>
#include <set>
#include <list>
#include <tuple>
#include <map>
#include <boost/serialization/serialization.hpp>
using namespace std;
using namespace Eigen;
class Determinant;
class HalfDet;
class oneInt;
class twoInt;
class twoIntHeatBath;
class twoIntHeatBathSHM;
class schedule;
namespace SHCInonessentials {
void DoBatchDeterministic(vector<Determinant>& Dets, MatrixXd& ci, double& E0, oneInt& I1, twoInt& I2,
twoIntHeatBath& I2HB, vector<int>& irrep, schedule& schd, double coreE, int nelec);
void DoPerturbativeStochastic(vector<Determinant>& Dets, MatrixXx& ci, double& E0, oneInt& I1, twoInt& I2,
twoIntHeatBath& I2HB, vector<int>& irrep, schedule& schd, double coreE, int nelec) ;
void DoPerturbativeStochasticSingleList(vector<Determinant>& Dets, MatrixXx& ci, double& E0, oneInt& I1, twoInt& I2,
twoIntHeatBath& I2HB, vector<int>& irrep, schedule& schd, double coreE, int nelec) ;
void DoPerturbativeStochastic2(vector<Determinant>& Dets, MatrixXx& ci, double& E0, oneInt& I1, twoInt& I2,
twoIntHeatBath& I2HB, vector<int>& irrep, schedule& schd, double coreE, int nelec) ;
//used in batchdeterministic, doperturbativestochastic2, doperturbativestochastic
//used in doperturbativestochastic2 when both the first and second list contain determinant d
void getDeterminants(Determinant& d, double epsilon, CItype ci1, CItype ci2, oneInt& int1, twoInt& int2, twoIntHeatBath& I2hb, vector<int>& irreps, double coreE, double E0, std::map<Determinant, pair<double,double> >& dets, std::vector<Determinant>& Psi0, schedule& schd, int Nmc=0) ;
void getDeterminants(Determinant& d, double epsilon, CItype ci1, CItype ci2, oneInt& int1, twoInt& int2, twoIntHeatBath& I2hb, vector<int>& irreps, double coreE, double E0, std::map<Determinant, tuple<double,double,double> >& Psi1, std::vector<Determinant>& Psi0, schedule& schd, int Nmc, int nelec);
void getDeterminants2Epsilon(Determinant& d, double epsilon, double epsilonLarge, CItype ci1, CItype ci2, oneInt& int1, twoInt& int2, twoIntHeatBath& I2hb, vector<int>& irreps, double coreE, double E0, std::map<Determinant, tuple<double, double,double,double,double> >& Psi1, std::vector<Determinant>& Psi0, schedule& schd, int Nmc, int nelec);
void updateConnections(vector<Determinant>& Dets, map<Determinant,int>& SortedDets, int norbs, oneInt& int1, twoInt& int2, double coreE, char* detArray, vector<vector<int> >& connections, vector<vector<double> >& Helements) ;
void getDeterminants2Epsilon(Determinant& d, double epsilon, double epsilonLarge, CItype ci1, CItype ci2, oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb, vector<int>& irreps, double coreE, double E0, std::vector<Determinant>& dets, std::vector<double>& numerator1A, vector<double>& numerator2A, vector<bool>& present, std::vector<double>& energy, schedule& schd, int Nmc, int nelec);
};
#endif