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Hmult.h
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Hmult.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 HMULT_HEADER_H
#define HMULT_HEADER_H
#include <Eigen/Dense>
#include <Eigen/Core>
#ifndef SERIAL
#include <boost/mpi/environment.hpp>
#include <boost/mpi/communicator.hpp>
#include <boost/mpi.hpp>
#endif
#include "communicate.h"
#include "global.h"
#include "Determinants.h"
#include <algorithm>
#include "SHCISortMpiUtils.h"
#include "SHCImakeHamiltonian.h"
using namespace Eigen;
using namespace std;
using namespace SHCISortMpiUtils;
using namespace SHCImakeHamiltonian;
std::complex<double> sumComplex(const std::complex<double>& a, const std::complex<double>& b) ;
namespace SHCISortMpiUtils{
int ipow(int base, int exp);
};
struct Hmult2 {
SparseHam& sparseHam;
Hmult2(SparseHam& p_sparseHam) : sparseHam(p_sparseHam) {}
//=============================================================================
void operator()(CItype *x, CItype *y) {
//-----------------------------------------------------------------------------
/*!
Calculate y = H.x from the sparse Hamiltonian
:Inputs:
CItype *x:
The vector to multiply by H
CItype *y:
The vector H.x (output)
*/
//-----------------------------------------------------------------------------
#ifndef SERIAL
boost::mpi::communicator world;
#endif
int size = commsize, rank = commrank;
int numDets = sparseHam.connections.size(), localDets = sparseHam.connections.size();
#ifndef SERIAL
MPI_Allreduce(&localDets, &numDets, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
#endif
if (numDets > 100000000) { // more than 10 million
for (int i=0; i<sparseHam.connections.size(); i++) {
for (int j=0; j<sparseHam.connections[i].size(); j++) {
CItype hij = sparseHam.Helements[i][j];
int J = sparseHam.connections[i][j];
y[i*size+rank] += hij*x[J];
}
}
for (int r=0; r<localsize; r++) {
#ifndef SERIAL
MPI_Barrier(MPI_COMM_WORLD);
#endif
if (localrank == r) {
for (int i=0; i<sparseHam.connections.size(); i++) {
for (int j=1; j<sparseHam.connections[i].size(); j++) {
CItype hij = sparseHam.Helements[i][j];
int J = sparseHam.connections[i][j];
#ifdef Complex
y[J] += std::conj(hij)*x[i*size+rank];
#else
y[J] += hij*x[i*size+rank];
#endif
}
}
}
}
#ifndef SERIAL
MPI_Barrier(MPI_COMM_WORLD);
#endif
} else { // less than 10 million
vector<CItype> ytemp(numDets, 0);
for (int i=0; i<sparseHam.connections.size(); i++) {
for (int j=0; j<sparseHam.connections[i].size(); j++) {
CItype hij = sparseHam.Helements[i][j];
int J = sparseHam.connections[i][j];
ytemp[i*size+rank] += hij*x[J];
if (J != i*size+rank)
#ifdef Complex
ytemp[J] += std::conj(hij)*x[i*size+rank];
#else
ytemp[J] += hij*x[i*size+rank];
#endif
}
}
#ifndef SERIAL
#ifndef Complex
if (localrank == 0) {
MPI_Reduce(MPI_IN_PLACE, &ytemp[0], numDets, MPI_DOUBLE, MPI_SUM, 0, localcomm);
for (int j=0; j<numDets; j++)
y[j] = ytemp[j];
} else {
MPI_Reduce(&ytemp[0], &ytemp[0], numDets, MPI_DOUBLE, MPI_SUM, 0, localcomm);
}
#else
if (localrank == 0) {
MPI_Reduce(MPI_IN_PLACE, &ytemp[0], 2*numDets, MPI_DOUBLE, MPI_SUM, 0, localcomm);
for (int j=0; j<numDets; j++)
y[j] = ytemp[j];
} else {
MPI_Reduce(&ytemp[0], &ytemp[0], 2*numDets, MPI_DOUBLE, MPI_SUM, 0, localcomm);
}
#endif
MPI_Barrier(MPI_COMM_WORLD);
#else
for (int j=0; j<numDets; j++)
y[j] = ytemp[j];
#endif
} // ndets
} // operator
};
struct HmultDirect {
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 DetsSize;
int StartIndex;
int Norbs;
oneInt& I1;
twoInt& I2;
double& coreE;
MatrixXx& diag;
HmultDirect(
SHCImakeHamiltonian::HamHelpers2& helpers2,
Determinant* &pDets,
int pDetsSize,
int pStartIndex,
int pNorbs,
oneInt& pI1,
twoInt& pI2,
double& pcoreE,
MatrixXx& pDiag) :
AlphaMajorToBetaLen(helpers2.AlphaMajorToBetaLen),
AlphaMajorToBeta (helpers2.AlphaMajorToBetaSM ),
AlphaMajorToDet (helpers2.AlphaMajorToDetSM ),
BetaMajorToAlphaLen(helpers2.BetaMajorToAlphaLen),
BetaMajorToAlpha (helpers2.BetaMajorToAlphaSM ),
BetaMajorToDet (helpers2.BetaMajorToDetSM ),
SinglesFromAlphaLen(helpers2.SinglesFromAlphaLen),
SinglesFromAlpha (helpers2.SinglesFromAlphaSM ),
SinglesFromBetaLen (helpers2.SinglesFromBetaLen ),
SinglesFromBeta (helpers2.SinglesFromBetaSM ),
Dets (pDets ),
DetsSize (pDetsSize ),
StartIndex (pStartIndex ),
Norbs (pNorbs ),
I1 (pI1 ),
I2 (pI2 ),
coreE (pcoreE ),
diag (pDiag ) {};
HmultDirect(
int* &pAlphaMajorToBetaLen,
vector<int* > &pAlphaMajorToBeta ,
vector<int* > &pAlphaMajorToDet ,
int* &pBetaMajorToAlphaLen,
vector<int* > &pBetaMajorToAlpha ,
vector<int* > &pBetaMajorToDet ,
int* &pSinglesFromAlphaLen,
vector<int* > &pSinglesFromAlpha ,
int* &pSinglesFromBetaLen ,
vector<int* > &pSinglesFromBeta ,
Determinant* &pDets,
int pDetsSize,
int pStartIndex,
int pNorbs,
oneInt& pI1,
twoInt& pI2,
double& pcoreE,
MatrixXx& pDiag) :
AlphaMajorToBetaLen(pAlphaMajorToBetaLen),
AlphaMajorToBeta (pAlphaMajorToBeta ),
AlphaMajorToDet (pAlphaMajorToDet ),
BetaMajorToAlphaLen(pBetaMajorToAlphaLen),
BetaMajorToAlpha (pBetaMajorToAlpha ),
BetaMajorToDet (pBetaMajorToDet ),
SinglesFromAlphaLen(pSinglesFromAlphaLen),
SinglesFromAlpha (pSinglesFromAlpha ),
SinglesFromBetaLen (pSinglesFromBetaLen ),
SinglesFromBeta (pSinglesFromBeta ),
Dets (pDets ),
DetsSize (pDetsSize ),
StartIndex (pStartIndex ),
Norbs (pNorbs ),
I1 (pI1 ),
I2 (pI2 ),
coreE (pcoreE ),
diag (pDiag ) {};
void operator()(CItype *x, CItype *y) {
if (StartIndex >= DetsSize) return;
#ifndef SERIAL
boost::mpi::communicator world;
#endif
int nprocs = commsize, proc = commrank;
size_t norbs = Norbs;
//diagonal element
for (size_t k=StartIndex; k<DetsSize; k++) {
if (k%(nprocs) != proc) continue;
CItype hij = Dets[k].Energy(I1, I2, coreE);
size_t orbDiff;
if (Determinant::Trev != 0)
updateHijForTReversal(hij, Dets[k], Dets[k], I1, I2, coreE, orbDiff);
y[k] += hij*x[k];
}
//alpha-beta excitation
for (int i=0; i<AlphaMajorToBeta.size(); i++) {
for (int ii=0; ii<AlphaMajorToBetaLen[i]; ii++) {
int Astring = i,
Bstring = AlphaMajorToBeta[i][ii],
DetI = AlphaMajorToDet [i][ii];
if (AlphaMajorToDet[i][ii]-1 < StartIndex ||
(AlphaMajorToDet[i][ii]-1)%nprocs != proc ||
DetI < 0) continue;
int maxBToA = BetaMajorToAlpha[Bstring][BetaMajorToAlphaLen[Bstring]-1];
//singles from Astring
for (int j=0; j<SinglesFromAlphaLen[Astring]; j++) {
int Asingle = SinglesFromAlpha[Astring][j];
if (Asingle > maxBToA) break;
int index = binarySearch (
&BetaMajorToAlpha[Bstring][0] ,
0,
BetaMajorToAlphaLen[Bstring]-1,
Asingle);
if (index != -1 ) {
int DetJ = BetaMajorToDet[Bstring][index];
if (abs(DetJ) == abs(DetI) ) continue;
size_t orbDiff;
CItype hij = Hij(Dets[abs(DetI)-1], Dets[abs(DetJ)-1], I1, I2, coreE, orbDiff);
fixForTreversal(Dets, DetI, DetJ, I1, I2, coreE, orbDiff, hij);
y[abs(DetI)-1] += hij*x[abs(DetJ)-1];
}
}
//single Alpha and single Beta
for (int j=0; j<SinglesFromAlphaLen[Astring]; j++) {
int Asingle = SinglesFromAlpha[Astring][j];
int SearchStartIndex = 0,
AlphaToBetaLen = AlphaMajorToBetaLen[Asingle],
SinglesFromBLen = SinglesFromBetaLen[Bstring];
int maxAToB = AlphaMajorToBeta[Asingle][AlphaMajorToBetaLen[Asingle]-1];
for (int k=0; k<SinglesFromBLen; k++) {
int& Bsingle = SinglesFromBeta[Bstring][k];
if (SearchStartIndex >= AlphaToBetaLen) break;
/*
auto itb = lower_bound(
&AlphaMajorToBeta[Asingle][SearchStartIndex],
&AlphaMajorToBeta[Asingle][AlphaToBetaLen] ,
Bsingle);
if (itb != &AlphaMajorToBeta[Asingle][AlphaToBetaLen] && *itb == Bsingle)
SearchStartIndex = itb - &AlphaMajorToBeta[Asingle][0];
*/
int index=SearchStartIndex;
for (; index <AlphaToBetaLen && AlphaMajorToBeta[Asingle][index] < Bsingle; index++) {}
SearchStartIndex = index;
if (index <AlphaToBetaLen && AlphaMajorToBeta[Asingle][index] == Bsingle) {
int DetJ = AlphaMajorToDet[Asingle][SearchStartIndex];
if (abs(DetJ) == abs(DetI) ) continue;
size_t orbDiff;
CItype hij = Hij(Dets[abs(DetI)-1], Dets[abs(DetJ)-1], I1, I2, coreE, orbDiff);
fixForTreversal(Dets, DetI, DetJ, I1, I2, coreE, orbDiff, hij);
y[abs(DetI)-1] += hij*x[abs(DetJ)-1];
} //*itb == Bsingle
} //k 0->SinglesFromBeta
} //j singles fromAlpha
//singles from Bstring
int maxAtoB = AlphaMajorToBeta[Astring][AlphaMajorToBetaLen[Astring]-1];
for (int j=0; j< SinglesFromBetaLen[Bstring]; j++) {
int Bsingle = SinglesFromBeta [Bstring][j];
if (Bsingle > maxAtoB) break;
int index = binarySearch(
&AlphaMajorToBeta[Astring][0] ,
0 ,
AlphaMajorToBetaLen[Astring]-1,
Bsingle );
if (index != -1 ) {
int DetJ = AlphaMajorToDet[Astring][index];
if (abs(DetJ) == abs(DetI) ) continue;
size_t orbDiff;
CItype hij = Hij(Dets[abs(DetI)-1], Dets[abs(DetJ)-1], I1, I2, coreE, orbDiff);
fixForTreversal(Dets, DetI, DetJ, I1, I2, coreE, orbDiff, hij);
y[abs(DetI)-1] += hij*x[abs(DetJ)-1];
}
}
//double beta excitation
for (int j=0; j< AlphaMajorToBetaLen[i]; j++) {
int DetJ = AlphaMajorToDet [i][j];
if (abs(DetJ) == abs(DetI) ) continue;
Determinant dj = Dets[abs(DetJ)-1];
if (DetJ <0) dj.flipAlphaBeta();
if (dj.ExcitationDistance(Dets[DetI-1]) == 2) {
size_t orbDiff;
CItype hij = Hij(Dets[abs(DetI)-1], Dets[abs(DetJ)-1], I1, I2, coreE, orbDiff);
fixForTreversal(Dets, DetI, DetJ, I1, I2, coreE, orbDiff, hij);
y[abs(DetI)-1] += hij*x[abs(DetJ)-1];
}
}
//double Alpha excitation
for (int j=0; j < BetaMajorToAlphaLen[Bstring]; j++) {
int DetJ = BetaMajorToDet [Bstring][j];
if (abs(DetJ) == abs(DetI) ) continue;
Determinant dj = Dets[std::abs(DetJ)-1];
if (DetJ <0) dj.flipAlphaBeta();
if (Dets[DetI-1].ExcitationDistance(dj) == 2 ) {
size_t orbDiff;
CItype hij = Hij(Dets[abs(DetI)-1], Dets[abs(DetJ)-1], I1, I2, coreE, orbDiff);
fixForTreversal(Dets, DetI, DetJ, I1, I2, coreE, orbDiff, hij);
y[abs(DetI)-1] += hij*x[abs(DetJ)-1];
}
}
} // ii
} // i
}; // end operator
};
#endif