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Operators.C
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Operators.C
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/*
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma and Garnet K.-L. Chan
*/
#include "Operators.h"
#include "csf.h"
#include "spinblock.h"
#include "couplingCoeffs.h"
#include "operatorfunctions.h"
#include "opxop.h"
#include "operatorloops.h"
#include "distribute.h"
#include "tensor_operator.h"
#include "SpinQuantum.h"
#include "pario.h"
//using namespace SpinAdapted::operatorfunctions;
bool SpinAdapted::SparseMatrix::nonZeroTensorComponent(Csf& c1, SpinQuantum& opsym, Csf& ladder, int& nonzeroindex, double& cleb)
{
if (!dmrginp.spinAdapted()) {
double clebsp = Symmetry::spatial_cg(ladder.sym_is().getirrep(), opsym.get_symm().getirrep(), c1.sym_is().getirrep(), ladder.row(), 0, c1.row());
if(c1.n_is() == ladder.n_is() + opsym.get_n() && c1.S.getirrep() == ladder.S.getirrep()+opsym.get_s().getirrep() &&
fabs(clebsp) >=1.0e-14) {
nonzeroindex = 0;
cleb = 1.0;
return true;
}
else
return false;
}
nonzeroindex = 0;
cleb = 0.0;
bool found = false;
int spin = opsym.get_s().getirrep();
for (int Lz = 0; Lz< Symmetry::sizeofIrrep(opsym.get_symm().getirrep())&&!found; Lz++)
for (int sz=spin; sz>-spin-1&&!found; sz-=2)
{
cleb = Symmetry::spatial_cg(ladder.sym_is().getirrep(), opsym.get_symm().getirrep(), c1.sym_is().getirrep(), ladder.row(), Lz, c1.row());
cleb *= cg(ladder.S.getirrep(), spin, c1.S.getirrep(), ladder.Sz, sz, c1.Sz);
if (fabs(cleb) >= 1.0e-14)
found = true;
else
nonzeroindex++;
}
return found;
}
std::vector<double> SpinAdapted::SparseMatrix::calcMatrixElements(Csf& c1, TensorOp& Top, Csf& c2)
{
vector< vector<double> >& szops = Top.Szops;
vector<int>& optypes = Top.optypes;
std::vector<double> elements(szops.size(), 0.0);
for (int isz=0; isz<szops.size(); isz++)
for (map<Slater, double>::iterator it1 = c1.det_rep.begin(); it1!= c1.det_rep.end(); it1++)
for (map<Slater, double>::iterator it2 = c2.det_rep.begin(); it2!= c2.det_rep.end(); it2++) {
vector<double>& sz = szops[isz];
for (int j=0; j<sz.size(); j++) {
if (fabs(sz[j]) < 1.0e-14)
continue;
vector<int>& Ind = Top.opindices[j]; //Indices of c and d operators
Slater s1 = (*it1).first, s2 = (*it2).first;
double d1 = (*it1).second, d2 = (*it2).second;
for (int k=Ind.size()-1; k>=0; k--) { //go from high to low
if (optypes[k] == 1) s2.c(Ind[k]);
else s2.d(Ind[k]);
if (s2.isempty())
break;
}
elements[isz] += sz[j]*d1*d2*(s1.trace(s2));
}
}
return elements;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const TwoElectronArray& v_2, int integralIndex)
{
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); i1++)
for (i2 =0; i2<iSz2.size(); i2++) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == CD) {
factor += 0.5*(-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]) - v_2(Ind2[0], Ind1[0], Ind1[1], Ind2[1])
+ v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1]) + v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
factor += 0.5*v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
factor += 0.5*(v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2]) - v_2(Ind1[1], Ind1[0], Ind2[0], Ind1[2]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[2], Ind1[1]) - v_2(Ind1[0], Ind2[0], Ind1[2], Ind1[1]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == C) {
if (op1.dn() + op2.dn() == 0) {
factor += 0.5*v_1[integralIndex](Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else { // D
factor += 0.5*(v_cc(Ind2[0], Ind1[0]) - v_cc(Ind1[0], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
}
}
}
return factor;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const TwoElectronArray& v_2, int integralIndex)
{
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, v_2, integralIndex);
double factor = 0.0;
vector<double>& iSz2 = op2.Szops[op2index];
bool found = false;
for (int ilz1=0; ilz1 <op1.rows; ilz1++)
for (int sz1=-op1.Spin; sz1< op1.Spin+1; sz1+=2) {
if (found) break;
int ilz2 = op2index/(op2.Spin+1);
int sz2index = (op2index - ilz2*(op2.Spin+1)), sz2 = op2.Spin - 2*sz2index;
std::vector<double>& iSz1 = op1.Szops[ilz1*(op1.Spin+1)+(-sz1+op1.Spin)/2];
//double cleb = cleb_(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
double cleb = clebsch(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == CD) {
factor += (-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]) +
v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
factor += 0.5*(v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
factor += v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[2], Ind1[1]) - v_2(Ind1[0], Ind2[0], Ind1[2], Ind1[1]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
//factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[1], Ind1[2]) - v_2(Ind1[0], Ind2[0], Ind1[1], Ind1[2]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == C) {
if (op1.dn() + op2.dn() == 0) {
factor += 0.5*v_1[integralIndex](Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else { // D
factor += 0.5*(v_cc(Ind2[0], Ind1[0]) - v_cc(Ind1[0], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
}
else {
abort();
}
}
}
return factor;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const CCCDArray& vcccd) {
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == CD) {
if (op2.dn() == 2) {
factor += 0.5*vcccd(Ind1[0],Ind2[0],Ind2[1],Ind1[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
factor += 0.5*vcccd(Ind2[1],Ind2[0],Ind1[1],Ind1[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == DD) {
if (op1.dn() == 2) {
factor += 0.5*vcccd(Ind1[0],Ind1[1],Ind2[0],Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else { // CC_comp
factor += 0.5*vcccd(Ind1[1],Ind1[0],Ind2[1],Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == CCD) { // two cases CDD and CCC
if (op1.dn() == 3) { // CCC
factor += (1./6) * vcccd(Ind1[0], Ind1[1], Ind1[2], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else { // CDD
factor += 0.5 * vcccd(Ind2[0], Ind1[2], Ind1[1], Ind1[0]) *iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == CDD) {
if (op1.dn() == -3) {
factor += (1./6) * vcccd(Ind1[2], Ind1[1], Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
factor += 0.5 * vcccd(Ind2[0], Ind1[0], Ind1[1], Ind1[2])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else {
abort();
}
}
}
return factor;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const CCCDArray& vcccd) {
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, vcccd);
pout << "Sorry, SpinAdapted BCS calculation not implemented" << endl;
abort();
return 0.;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const CCCCArray& vcccc) {
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == DD) {
factor += 0.25 * vcccc(Ind1[0], Ind1[1], Ind2[0], Ind2[1]) *iSz1.at(i1)*iSz2.at(i2)/cleb;
} else if (comp == CCD) {
factor += (1./6) * vcccc(Ind2[0], Ind1[2], Ind1[1], Ind1[0]) * iSz1.at(i1)*iSz2.at(i2)/cleb;
} else if (comp == CDD) {
factor += (1./6) * vcccc(Ind2[0], Ind1[0], Ind1[1], Ind1[2]) * iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
abort();
}
}
}
return factor;
}
double SpinAdapted::SparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const CCCCArray& vcccc) {
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, vcccc);
pout << "Sorry, SpinAdapted BCS calculation not implemented" << endl;
abort();
return 0.;
}
//******************CRE*****************
void SpinAdapted::Cre::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
const int i = get_orbs()[0];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE, deltaQuantum, i);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix>& op = rightBlock->get_op_rep(CRE, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
abort();
}
double SpinAdapted::Cre::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int Iirrep = SymmetryOfOrb(get_orbs()[0]).getirrep();;
IrrepSpace sym = deltaQuantum[0].get_symm();
bool finish = false;
bool write = false;
int Sign = 1;
TensorOp C(get_orbs()[0], 1);
for (int j = 0; j < deltaQuantum.size(); ++j) {
for (int i=0; i<ladder.size(); i++) {
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[j], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, C, ladder[i]) ;
element += MatElements[index]/cleb;
break;
}
else
continue;
}
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::Cre::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<Cre>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new Cre);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************DES*****************
void SpinAdapted::Des::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
const int i = get_orbs()[0];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(DES, deltaQuantum, i);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix>& op = rightBlock->get_op_rep(DES, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
//const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->getOverlap();
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
else
abort();
}
double SpinAdapted::Des::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int Iirrep = SymmetryOfOrb(get_orbs()[0]).getirrep();;
IrrepSpace sym = deltaQuantum[0].get_symm();
bool finish = false;
bool write = false;
int Sign = 1;
TensorOp D(get_orbs()[0], -1);
for (int iq=0; iq<deltaQuantum.size(); iq++)
for (int i=0; i<ladder.size(); i++)
{
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[iq], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, D, ladder[i]) ;
element = MatElements[index]/cleb;
break;
}
else
continue;
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::Des::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<Des>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new Des);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************CREDES*****************
void SpinAdapted::CreDes::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_DES).has(i, j))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE_DES, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(CRE_DES).has(i, j))
{
const boost::shared_ptr<SparseMatrix> op = rightBlock->get_op_rep(CRE_DES, deltaQuantum, i,j);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (rightBlock->has(DES) ) {
boost::shared_ptr<SparseMatrix> op2 = rightBlock->get_op_rep(DES, -getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0);
}
else {
Transposeview top2 = Transposeview(rightBlock->get_op_rep(CRE, getSpinQuantum(j), j));
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, top2, &b, &(b.get_stateInfo()), *this, 1.0);
}
}
else if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (leftBlock->has(DES) ) {
boost::shared_ptr<SparseMatrix> op2 = leftBlock->get_op_rep(DES, -getSpinQuantum(j), j);
double parity = getCommuteParity(op1->get_deltaQuantum()[0], op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0*parity);
}
else {
Transposeview top2 = Transposeview(leftBlock->get_op_rep(CRE, getSpinQuantum(j), j));
double parity = getCommuteParity(op1->get_deltaQuantum()[0], top2.get_deltaQuantum()[0], get_deltaQuantum()[0]);
// getCommuteParity doesn't depend on deltaQuantum.get_n()
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, top2, &b, &(b.get_stateInfo()), *this, 1.0*parity);
}
}
else
abort();
dmrginp.makeopsT -> stop();
}
double SpinAdapted::CreDes::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int I = get_orbs()[0],
J = get_orbs()[1]; //convert spatial id to spin id because slaters need that
IrrepSpace sym = deltaQuantum[0].get_symm();
int irrep = deltaQuantum[0].get_symm().getirrep();
int spin = deltaQuantum[0].get_s().getirrep();
TensorOp C(I, 1), D(J, -1);
TensorOp CD = C.product(D, spin, irrep);
for (int j = 0; j < deltaQuantum.size(); ++j) {
for (int i=0; i<ladder.size(); i++)
{
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[j], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, CD, ladder[i]) ;
element += MatElements[index]/cleb;
break;
}
else
continue;
}
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::CreDes::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<CreDes>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new CreDes);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************DESCRE*****************
void SpinAdapted::DesCre::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES_CRE).has(i, j))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(DES_CRE, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(DES_CRE).has(i, j))
{
const boost::shared_ptr<SparseMatrix> op = rightBlock->get_op_rep(DES_CRE, deltaQuantum, i,j);
//const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = leftBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op2, *op1, &b, &(b.get_stateInfo()), *this, 1.0);
}
else if (rightBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = rightBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = leftBlock->get_op_rep(CRE, getSpinQuantum(j), j);
double parity = getCommuteParity(op1->get_deltaQuantum()[0], op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0*parity);
}
else
abort();
dmrginp.makeopsT -> stop();
}
double SpinAdapted::DesCre::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int I = get_orbs()[0],
J = get_orbs()[1]; //convert spatial id to spin id because slaters need that
IrrepSpace sym = deltaQuantum[0].get_symm();
int irrep = deltaQuantum[0].get_symm().getirrep();
int spin = deltaQuantum[0].get_s().getirrep();
TensorOp D(I, -1), C(J, 1);
TensorOp CD = C.product(D, spin, irrep);
for (int j = 0; j < deltaQuantum.size(); ++j) {
for (int i=0; i<ladder.size(); i++)
{
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[j], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, CD, ladder[i]) ;
element += MatElements[index]/cleb;
break;
}
else
continue;
}
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::DesCre::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<DesCre>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new DesCre);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************CRECRE*****************
void SpinAdapted::CreCre::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_CRE).has(i, j))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE_CRE, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(CRE_CRE).has(i, j))
{
const boost::shared_ptr<SparseMatrix> op = rightBlock->get_op_rep(CRE_CRE, deltaQuantum, i,j);
//const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0);
}
else if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = leftBlock->get_op_rep(CRE, getSpinQuantum(j), j);
double parity = getCommuteParity(op1->get_deltaQuantum()[0], op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0*parity);
}
else
abort();
dmrginp.makeopsT -> stop();
}
double SpinAdapted::CreCre::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int I = get_orbs()[0],
J = get_orbs()[1]; //convert spatial id to spin id because slaters need that
IrrepSpace sym = deltaQuantum[0].get_symm();
int irrep = deltaQuantum[0].get_symm().getirrep();
int spin = deltaQuantum[0].get_s().getirrep();
TensorOp C1(I,1), C2(J,1);
TensorOp CC = C1.product(C2, spin, sym.getirrep(), I==J);
for (int j = 0; j < deltaQuantum.size(); ++j) {
for (int i=0; i<ladder.size(); i++)
{
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[j], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, CC, ladder[i]) ;
element += MatElements[index]/cleb;
break;
}
else
continue;
}
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::CreCre::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<CreCre>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new CreCre);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************DESDES*****************
void SpinAdapted::DesDes::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES_DES).has(i, j))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(DES_DES, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
dmrginp.makeopsT -> stop();
return;
}
if (rightBlock->get_op_array(DES_DES).has(i, j))
{
const boost::shared_ptr<SparseMatrix> op = rightBlock->get_op_rep(DES_DES, deltaQuantum, i,j);
//const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = leftBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = rightBlock->get_op_rep(DES, -getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0);
}
else if (rightBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<SparseMatrix> op1 = rightBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<SparseMatrix> op2 = leftBlock->get_op_rep(DES, -getSpinQuantum(j), j);
double parity = getCommuteParity(op1->get_deltaQuantum()[0], op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0*parity);
}
else
abort();
dmrginp.makeopsT -> stop();
}
double SpinAdapted::DesDes::redMatrixElement(Csf c1, vector<Csf>& ladder, const SpinBlock* b)
{
double element = 0.0;
int I = get_orbs()[0],
J = get_orbs()[1]; //convert spatial id to spin id because slaters need that
IrrepSpace sym = deltaQuantum[0].get_symm();
int irrep = deltaQuantum[0].get_symm().getirrep();
int spin = deltaQuantum[0].get_s().getirrep();
TensorOp D1(I,-1), D2(J,-1);
TensorOp DD = D1.product(D2, spin, sym.getirrep(), I==J);
for (int j = 0; j < deltaQuantum.size(); ++j) {
for (int i=0; i<ladder.size(); i++)
{
int index = 0; double cleb=0.0;
if (nonZeroTensorComponent(c1, deltaQuantum[j], ladder[i], index, cleb)) {
std::vector<double> MatElements = calcMatrixElements(c1, DD, ladder[i]) ;
element += MatElements[index]/cleb;
break;
}
else
continue;
}
}
return element;
}
boost::shared_ptr<SpinAdapted::SparseMatrix> SpinAdapted::DesDes::getworkingrepresentation(const SpinBlock* block)
{
//assert(this->get_initialised());
if (this->get_built())
{
return boost::shared_ptr<DesDes>(this, boostutils::null_deleter()); // boost::shared_ptr does not own op
}
else
{
boost::shared_ptr<SparseMatrix> rep(new DesDes);
*rep = *this;
rep->build(*block);
return rep;
}
}
//******************CREDESCOMP*****************
void SpinAdapted::CreDesComp::build(const SpinBlock& b)
{
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
IrrepSpace sym = deltaQuantum[0].get_symm();
int spin = deltaQuantum[0].get_s().getirrep();
const int i = get_orbs()[0];
const int j = get_orbs()[1];
TensorOp C(i,1), D(j,-1);
TensorOp CD1 = C.product(D, (-deltaQuantum[0].get_s()).getirrep(), (-sym).getirrep()); // the operator to be complimentaried
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_DESCOMP).has(i, j))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE_DESCOMP, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
else {
//const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, 1.0);
}
}
if (rightBlock->get_sites().size() == 0) {
//this is a special case where the right block is just a dummy block to make the effective wavefunction have spin 0
return;
}
if (rightBlock->get_op_array(CRE_DESCOMP).has(i, j))
{
const boost::shared_ptr<SparseMatrix> op = rightBlock->get_op_rep(CRE_DESCOMP, deltaQuantum, i,j);
//const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<SparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
}
// build CDcomp explicitely
for (int kx = 0; kx < leftBlock->get_sites().size(); ++kx)
for (int lx = 0; lx < rightBlock->get_sites().size(); ++lx) {
int k = leftBlock->get_sites()[kx];
int l = rightBlock->get_sites()[lx];
TensorOp CK(k,1), DL(l,-1);
TensorOp CD2 = CK.product(DL, spin, sym.getirrep());
if (!CD2.empty) {
double scaleV = calcCompfactor(CD1, CD2, CD,*(b.get_twoInt()), b.get_integralIndex());
if (leftBlock->get_op_array(CRE).has(k) && rightBlock->get_op_array(CRE).has(l) && fabs(scaleV) > dmrginp.twoindex_screen_tol()) {
boost::shared_ptr<SparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(k), k);
if (rightBlock->has(DES)) {
boost::shared_ptr<SparseMatrix> op2 = rightBlock->get_op_rep(DES, -getSpinQuantum(l), l);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, scaleV);
} else {
Transposeview top2 = Transposeview(rightBlock->get_op_rep(CRE, getSpinQuantum(l), l));
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, top2, &b, &(b.get_stateInfo()), *this, scaleV);
}
}
}
CK=TensorOp(l,1); DL=TensorOp(k,-1);
CD2 = CK.product(DL, spin, sym.getirrep());
if (!CD2.empty) {
double scaleV = calcCompfactor(CD1, CD2, CD,*(b.get_twoInt()), b.get_integralIndex());
if (leftBlock->get_op_array(CRE).has(k) && rightBlock->get_op_array(CRE).has(l) && fabs(scaleV) > dmrginp.twoindex_screen_tol()) {
boost::shared_ptr<SparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(l), l);
if (rightBlock->has(DES)) {
boost::shared_ptr<SparseMatrix> op2 = leftBlock->get_op_rep(DES, -getSpinQuantum(k), k);
double parity = getCommuteParity(op1->get_deltaQuantum()[0], op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, scaleV*parity);
} else {
Transposeview top2 = Transposeview(leftBlock->get_op_rep(CRE, getSpinQuantum(k), k));
double parity = getCommuteParity(op1->get_deltaQuantum()[0], top2.get_deltaQuantum()[0], get_deltaQuantum()[0]);
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, top2, &b, &(b.get_stateInfo()), *this, scaleV*parity);
}
}
}
if (dmrginp.hamiltonian() == BCS) {
CK = TensorOp(k, 1);
TensorOp CL(l, 1);