SHCIgetdeterminants.h

/*
  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_GETDETERMINANTS_H
#define SHCI_GETDETERMINANTS_H
#include <vector>
#include <Eigen/Dense>
#include <set>
#include <list>
#include <tuple>
#include <map>

using namespace std;
using namespace Eigen;
class Determinant;
class HalfDet;
class oneInt;
class twoInt;
class twoIntHeatBath;
class twoIntHeatBathSHM;
class schedule;

namespace SHCIgetdeterminants {
  void getDeterminantsDeterministicPT(
          Determinant& d, double epsilon, CItype ci1, CItype ci2,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE, double E0,
          std::vector<Determinant>& dets, std::vector<CItype>& numerator, std::vector<double>& energy,
          schedule& schd, int Nmc, int nelec) ;

  void getDeterminantsStochastic(
          Determinant& d, double epsilon, CItype ci1, CItype ci2,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE, double E0,
          std::vector<Determinant>& dets, std::vector<CItype>& numerator1, std::vector<double>& numerator2, std::vector<double>& energy,
          schedule& schd, int Nmc, int nelec) ;

  void getDeterminantsVariational(
          Determinant& d, double epsilon, CItype ci1, CItype ci2,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE, double E0,
          std::vector<Determinant>& dets,
          schedule& schd, int Nmc, int nelec) ;

  void getDeterminantsVariationalApprox(
          Determinant& d, double epsilon, CItype ci1, CItype ci2,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE, double E0,
          std::vector<Determinant>& dets,
          schedule& schd, int Nmc, int nelec, Determinant* SortedDets, int SortedDetsSize) ;

  void getDeterminantsStochastic2Epsilon(
          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<CItype>& numerator1A, vector<CItype>& numerator2A, vector<char>& present, std::vector<double>& energy,
          schedule& schd, int Nmc, int nelec);

  void getDeterminantsDeterministicPTWithSOC(
          Determinant det, int det_ind, double epsilon1, CItype ci1, double epsilon2, CItype ci2,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE,
          std::vector<Determinant>& dets, std::vector<CItype>& numerator1, std::vector<CItype>& numerator2, std::vector<double>& energy,
          schedule& schd, int nelec);

  void getDeterminantsDeterministicPTKeepRefDets(
          Determinant det, int det_ind, double epsilon, CItype ci,
          oneInt& int1, twoInt& int2, twoIntHeatBathSHM& I2hb,
          vector<int>& irreps, double coreE, double E0,
          std::vector<Determinant>& dets, std::vector<CItype>& numerator, std::vector<double>& energy,
          std::vector<int>& var_indices, std::vector<size_t>& orbDifference, schedule& schd, int nelec);
};
#endif