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SHCImakeHamiltonian.h
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SHCImakeHamiltonian.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_MAKEHAMILTONIAN_H
#define SHCI_MAKEHAMILTONIAN_H
#include <Eigen/Dense>
#include <boost/serialization/serialization.hpp>
#include <list>
#include <map>
#include <set>
#include <tuple>
#include <vector>
#include "global.h"
using namespace std;
using namespace Eigen;
class Determinant;
class HalfDet;
class oneInt;
class twoInt;
class twoIntHeatBath;
class twoIntHeatBathSHM;
class schedule;
namespace SHCImakeHamiltonian {
struct HamHelpers2 {
vector<vector<int>> AlphaMajorToBeta;
vector<vector<int>> AlphaMajorToDet;
vector<vector<int>> BetaMajorToAlpha;
vector<vector<int>> BetaMajorToDet;
vector<vector<int>> SinglesFromAlpha;
vector<vector<int>> SinglesFromBeta;
map<HalfDet, int> BetaN;
map<HalfDet, int> AlphaN;
// Shared Memory stuff
int* AlphaMajorToBetaLen;
int* SinglesFromAlphaLen;
int* BetaMajorToAlphaLen;
int* SinglesFromBetaLen;
vector<int*> AlphaMajorToBetaSM;
vector<int*> AlphaMajorToDetSM;
vector<int*> SinglesFromAlphaSM;
vector<int*> BetaMajorToAlphaSM;
vector<int*> BetaMajorToDetSM;
vector<int*> SinglesFromBetaSM;
// routines
void PopulateHelpers(Determinant* SHMDets, int DetsSize, int startIndex);
void MakeSHMHelpers();
void clear() {
AlphaMajorToBeta.clear();
AlphaMajorToDet.clear();
BetaMajorToAlpha.clear();
BetaMajorToDet.clear();
SinglesFromAlpha.clear();
SinglesFromBeta.clear();
BetaN.clear();
AlphaN.clear();
}
}; // HamHelpers2
struct SparseHam {
std::vector<std::vector<int>> connections;
std::vector<std::vector<CItype>> Helements;
std::vector<std::vector<size_t>> orbDifference;
int Nbatches;
int BatchSize;
bool diskio;
string prefix;
SparseHam() {
diskio = false;
Nbatches = 1;
}
// routines
void clear() {
connections.clear();
Helements.clear();
orbDifference.clear();
}
void resize(int size) {
connections.resize(size);
Helements.resize(size);
orbDifference.resize(size);
}
void makeFromHelper(HamHelpers2& helper2, Determinant* SHMDets,
int startIndex, int endIndex, int Norbs, oneInt& I1,
twoInt& I2, double& coreE, bool DoRDM);
void writeBatch(int batch);
void readBatch(int batch);
void setNbatches(int DetSize);
}; // SparseHam
void fixForTreversal(Determinant* Dets, int DetI, int DetJ, oneInt& I1,
twoInt& I2, double& coreE, size_t& orbDiff, CItype& hij);
void regenerateH(std::vector<Determinant>& Dets,
std::vector<std::vector<int>>& connections,
std::vector<std::vector<CItype>>& Helements, oneInt& I1,
twoInt& I2, double& coreE);
void PopulateHelperLists2(
std::map<HalfDet, int>& BetaN, std::map<HalfDet, int>& AlphaN,
vector<vector<int>>& AlphaMajorToBeta, vector<vector<int>>& AlphaMajorToDet,
vector<vector<int>>& BetaMajorToAlpha, vector<vector<int>>& BetaMajorToDet,
vector<vector<int>>& SinglesFromAlpha, vector<vector<int>>& SinglesFromBeta,
Determinant* Dets, int DetsSize, int StartIndex);
void MakeHfromHelpers2(
vector<vector<int>>& AlphaMajorToBeta, vector<vector<int>>& AlphaMajorToDet,
vector<vector<int>>& BetaMajorToAlpha, vector<vector<int>>& BetaMajorToDet,
vector<vector<int>>& SinglesFromAlpha, vector<vector<int>>& SinglesFromBeta,
std::vector<Determinant>& Dets, int StartIndex,
std::vector<std::vector<int>>& connections,
std::vector<std::vector<CItype>>& Helements, int Norbs, oneInt& I1,
twoInt& I2, double& coreE, std::vector<std::vector<size_t>>& orbDifference,
bool DoRDM);
void MakeHfromSMHelpers2(
int*& AlphaMajorToBetaLen, vector<int*>& AlphaMajorToBeta,
vector<int*>& AlphaMajorToDet, int*& BetaMajorToAlphaLen,
vector<int*>& BetaMajorToAlpha, vector<int*>& BetaMajorToDet,
int*& SinglesFromAlphaLen, vector<int*>& SinglesFromAlpha,
int*& SinglesFromBetaLen, vector<int*>& SinglesFromBeta, Determinant* Dets,
int StartIndex, int EndIndex, bool diskio, SparseHam& sparseHam, int Norbs,
oneInt& I1, twoInt& I2, double& coreE, bool DoRDM);
void MakeSMHelpers(
vector<vector<int>>& AlphaMajorToBeta, vector<vector<int>>& AlphaMajorToDet,
vector<vector<int>>& BetaMajorToAlpha, vector<vector<int>>& BetaMajorToDet,
vector<vector<int>>& SinglesFromAlpha, vector<vector<int>>& SinglesFromBeta,
int*& AlphaMajorToBetaLen, vector<int*>& AlphaMajorToBetaSM,
vector<int*>& AlphaMajorToDetSM, int*& BetaMajorToAlphaLen,
vector<int*>& BetaMajorToAlphaSM, vector<int*>& BetaMajorToDetSM,
int*& SinglesFromAlphaLen, vector<int*>& SinglesFromAlphaSM,
int*& SinglesFromBetaLen, vector<int*>& SinglesFromBetaSM);
void PopulateHelperLists(std::map<HalfDet, std::vector<int>>& BetaN,
std::map<HalfDet, std::vector<int>>& AlphaNm1,
std::vector<Determinant>& Dets, int StartIndex);
void MakeHfromHelpers(std::map<HalfDet, std::vector<int>>& BetaN,
std::map<HalfDet, std::vector<int>>& AlphaNm1,
std::vector<Determinant>& Dets, int StartIndex,
std::vector<std::vector<int>>& connections,
std::vector<std::vector<CItype>>& Helements, int Norbs,
oneInt& I1, twoInt& I2, double& coreE,
std::vector<std::vector<size_t>>& orbDifference,
bool DoRDM = false);
void MakeSHMHelpers(std::map<HalfDet, std::vector<int>>& BetaN,
std::map<HalfDet, std::vector<int>>& AlphaNm1,
int*& BetaVecLen, vector<int*>& BetaVec, int*& AlphaVecLen,
vector<int*>& AlphaVec);
void MakeHfromHelpers(int*& BetaVecLen, vector<int*>& BetaVec,
int*& AlphaVecLen, vector<int*>& AlphaVec,
Determinant* Dets, int StartIndex,
std::vector<std::vector<int>>& connections,
std::vector<std::vector<CItype>>& Helements, int Norbs,
oneInt& I1, twoInt& I2, double& coreE,
std::vector<std::vector<size_t>>& orbDifference,
bool DoRDM = false);
void updateSOCconnections(Determinant* Dets, int prevSize, int DetsSize,
Determinant* SortedDets,
vector<vector<int>>& connections,
vector<vector<size_t>>& orbDifference,
vector<vector<CItype>>& Helements, int norbs,
oneInt& int1, int nelec, bool includeSz = true);
}; // namespace SHCImakeHamiltonian
#endif