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4686 lines (4056 loc) · 202 KB
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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 "MatrixBLAS.h"
#include "StackMatrix.h"
#include "Stackspinblock.h"
#include "StackOperators.h"
#include "csf.h"
#include "couplingCoeffs.h"
#include "operatorfunctions.h"
#include "stackopxop.h"
#include "operatorloops.h"
#include "distribute.h"
#include "tensor_operator.h"
#include "SpinQuantum.h"
#include "pario.h"
#include "stackopxop.h"
#include "IntegralMatrix.h"
//******************CRE*****************
void SpinAdapted::StackCre::build(StackMatrix& m, int row, int col, const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0 || memoryUsed() != 0) {
m = operator_element(row, col);
return;
}
const int i = get_orbs()[0];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& op = leftBlock->get_op_rep(CRE, deltaQuantum, i);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTraceElement(leftBlock, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
else {
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
return;
}
if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& op = rightBlock->get_op_rep(CRE, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
return;
}
abort();
}
void SpinAdapted::StackCre::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
//check if we have enough memory
//assert(totalMemory == getRequiredMemory(b, deltaQuantum));
//check if the operatorMatrix has been initialized appropriately
//assert(operatorMatrix.nrows() == b.get_braStateInfo().quanta.size() && operatorMatrix.ncols() == b.get_ketStateInfo().quanta.size());
const int i = get_orbs()[0];
memset(data, 0, totalMemory * sizeof(double));
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> 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<StackSparseMatrix>& op = rightBlock->get_op_rep(CRE, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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::StackCre::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, C, ladder[i], backupSlater1, backupSlater2, index) ;
//std::vector<double> MatElements = calcMatrixElements(c1, C, ladder[i], backupSlater1, backupSlater2) ;
element += MatElements/cleb;
break;
}
else
continue;
}
}
return element;
}
//******************DES*****************
void SpinAdapted::StackDes::build(StackMatrix& m, int row, int col, const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0 || memoryUsed() != 0) {
m = operator_element(row, col);
return;
}
const int i = get_orbs()[0];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& op = leftBlock->get_op_rep(DES, deltaQuantum, i);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTraceElement(leftBlock, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
else {
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
return;
}
if (rightBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& op = rightBlock->get_op_rep(DES, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
return;
}
abort();
}
void SpinAdapted::StackDes::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
//check if we have enough memory
//assert(totalMemory == getRequiredMemory(b, deltaQuantum));
//check if the operatorMatrix has been initialized appropriately
//assert(operatorMatrix.nrows() == b.get_braStateInfo().quanta.size() && operatorMatrix.ncols() == b.get_ketStateInfo().quanta.size());
const int i = get_orbs()[0];
memset(data, 0, totalMemory * sizeof(double));
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix>& op = rightBlock->get_op_rep(DES, deltaQuantum, i);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
//const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->getOverlap();
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, 1.0);
dmrginp.makeopsT -> stop();
return;
}
else
abort();
}
double SpinAdapted::StackDes::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, D, ladder[i], backupSlater1, backupSlater2, index) ;
element = MatElements/cleb;
break;
}
else
continue;
}
return element;
}
//******************CREDES*****************
void SpinAdapted::StackCreDes::build(StackMatrix& m, int row, int col, const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0 || memoryUsed() != 0) {
m = operator_element(row, col);
return;
}
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_DES).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& op = leftBlock->get_op_rep(CRE_DES, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTraceElement(leftBlock, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
else {
//const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
return;
}
if (rightBlock->get_op_array(CRE_DES).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix> op = rightBlock->get_op_rep(CRE_DES, deltaQuantum, i,j);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(rightBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
return;
}
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (rightBlock->has(DES) ) {
boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(DES, -getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
else {
boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
//op2->set_conjugacy('t');
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op1, Transpose(*op2), &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
//op2->set_conjugacy('n');
}
}
else if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (leftBlock->has(DES) ) {
boost::shared_ptr<StackSparseMatrix> 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::TensorProductElement(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0*parity);
}
else {
boost::shared_ptr<StackSparseMatrix> op2 = leftBlock->get_op_rep(CRE, getSpinQuantum(j), j);
//op2->set_conjugacy('t');
double parity = getCommuteParity(op1->get_deltaQuantum()[0], -op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
// getCommuteParity doesn't depend on deltaQuantum.get_n()
SpinAdapted::operatorfunctions::TensorProductElement(rightBlock, *op1, Transpose(*op2), &b, &(b.get_stateInfo()), *this, m, row, col, 1.0*parity);
//op2->set_conjugacy('n');
}
}
else
abort();
}
void SpinAdapted::StackCreDes::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
//check if we have enough memory
//assert(totalMemory == getRequiredMemory(b, deltaQuantum));
//check if the operatorMatrix has been initialized appropriately
//assert(operatorMatrix.nrows() == b.get_braStateInfo().quanta.size() && operatorMatrix.ncols() == b.get_ketStateInfo().quanta.size());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
memset(data, 0, totalMemory * sizeof(double));
if (leftBlock->get_op_array(CRE_DES).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op = rightBlock->get_op_rep(CRE_DES, deltaQuantum, i,j);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (rightBlock->has(DES) ) {
boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(DES, -getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, 1.0);
}
else {
boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
//op2->set_conjugacy('t');
SpinAdapted::operatorfunctions::TensorProduct(leftBlock, *op1, Transpose(*op2), &b, &(b.get_stateInfo()), *this, 1.0);
//op2->set_conjugacy('n');
}
}
else if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
if (leftBlock->has(DES) ) {
boost::shared_ptr<StackSparseMatrix> 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 {
boost::shared_ptr<StackSparseMatrix> op2 = leftBlock->get_op_rep(CRE, getSpinQuantum(j), j);
//op2->set_conjugacy('t');
double parity = getCommuteParity(op1->get_deltaQuantum()[0], -op2->get_deltaQuantum()[0], get_deltaQuantum()[0]);
// getCommuteParity doesn't depend on deltaQuantum.get_n()
SpinAdapted::operatorfunctions::TensorProduct(rightBlock, *op1, Transpose(*op2), &b, &(b.get_stateInfo()), *this, 1.0*parity);
//op2->set_conjugacy('n');
}
}
else
abort();
dmrginp.makeopsT -> stop();
}
void SpinAdapted::StackCreDes::buildUsingCre(const StackSpinBlock* b) {
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
if (b->get_op_array(CRE).has(i) && b->get_op_array(CRE).has(j)) {
const boost::shared_ptr<StackSparseMatrix> op1 = b->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> op2 = b->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::Product(b, *op1, Transpose(*op2), *this, 1.0);
}
}
double SpinAdapted::StackCreDes::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, CD, ladder[i], backupSlater1, backupSlater2, index) ;
element += MatElements/cleb;
break;
}
else
continue;
}
}
return element;
}
//******************DESCRE*****************
void SpinAdapted::StackDesCre::build(StackMatrix& m, int row, int col, const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0 || memoryUsed() != 0) {
m = operator_element(row, col);
return;
}
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& op = leftBlock->get_op_rep(DES_CRE, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTraceElement(leftBlock, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
else {
//const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
return;
}
if (rightBlock->get_op_array(DES_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix> op = rightBlock->get_op_rep(DES_CRE, deltaQuantum, i,j);
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(rightBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
return;
}
if (leftBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = leftBlock->get_op_rep(DES, -getSpinQuantum(i), i);
boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
else if (rightBlock->get_op_array(DES).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = rightBlock->get_op_rep(DES, -getSpinQuantum(i), i);
boost::shared_ptr<StackSparseMatrix> 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::TensorProductElement(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0*parity);
}
else
abort();
}
void SpinAdapted::StackDesCre::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
//check if we have enough memory
//assert(totalMemory == getRequiredMemory(b, deltaQuantum));
//check if the operatorMatrix has been initialized appropriately
//assert(operatorMatrix.nrows() == b.get_braStateInfo().quanta.size() && operatorMatrix.ncols() == b.get_ketStateInfo().quanta.size());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op = rightBlock->get_op_rep(DES_CRE, deltaQuantum, i,j);
//const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = leftBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = rightBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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::StackDesCre::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, CD, ladder[i], backupSlater1, backupSlater2, index) ;
element += MatElements/cleb;
break;
}
else
continue;
}
}
return element;
}
//******************CRECRE*****************
void SpinAdapted::StackCreCre::build(StackMatrix& m, int row, int col, const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0 || memoryUsed() != 0) {
m = operator_element(row, col);
return;
}
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& op = leftBlock->get_op_rep(CRE_CRE, deltaQuantum, i,j);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTraceElement(leftBlock, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
else {
//const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = rightBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op, *Overlap, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
return;
}
if (rightBlock->get_op_array(CRE_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix> op = rightBlock->get_op_rep(CRE_CRE, deltaQuantum, i,j);
//const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->get_op_rep(OVERLAP, hq);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *Overlap, *op, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
dmrginp.makeopsT -> stop();
return;
}
if (leftBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> op2 = rightBlock->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::TensorProductElement(leftBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0);
}
else if (rightBlock->get_op_array(CRE).has(i))
{
const boost::shared_ptr<StackSparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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::TensorProductElement(rightBlock, *op1, *op2, &b, &(b.get_stateInfo()), *this, m, row, col, 1.0*parity);
}
else
abort();
}
void SpinAdapted::StackCreCre::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_CRE).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op = rightBlock->get_op_rep(CRE_CRE, deltaQuantum, i,j);
//const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = leftBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = rightBlock->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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();
}
void SpinAdapted::StackCreCre::buildUsingCre(const StackSpinBlock* b) {
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
if (b->get_op_array(CRE).has(i) && b->get_op_array(CRE).has(j)) {
const boost::shared_ptr<StackSparseMatrix> op1 = b->get_op_rep(CRE, getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> op2 = b->get_op_rep(CRE, getSpinQuantum(j), j);
SpinAdapted::operatorfunctions::Product(b, *op1, *op2, *this, 1.0);
}
}
double SpinAdapted::StackCreCre::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, CC, ladder[i], backupSlater1, backupSlater2, index) ;
element += MatElements/cleb;
break;
}
else
continue;
}
}
return element;
}
//******************DESDES*****************
void SpinAdapted::StackDesDes::build(const StackSpinBlock& b)
{
if (b.get_rightBlock() == 0) return; //cannot build
dmrginp.makeopsT -> start();
//check if we have enough memory
//assert(totalMemory == getRequiredMemory(b, deltaQuantum));
//check if the operatorMatrix has been initialized appropriately
//assert(operatorMatrix.nrows() == b.get_braStateInfo().quanta.size() && operatorMatrix.ncols() == b.get_ketStateInfo().quanta.size());
Sign = 1;
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
StackSpinBlock* leftBlock = b.get_leftBlock();
StackSpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(DES_DES).has(i, j))
{
const boost::shared_ptr<StackSparseMatrix>& 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<StackSparseMatrix> Overlap = rightBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op = rightBlock->get_op_rep(DES_DES, deltaQuantum, i,j);
//const boost::shared_ptr<StackSparseMatrix> Overlap = leftBlock->getOverlap();
SpinQuantum hq(0, SpinSpace(0), IrrepSpace(0));
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = leftBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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<StackSparseMatrix> op1 = rightBlock->get_op_rep(DES, -getSpinQuantum(i), i);
const boost::shared_ptr<StackSparseMatrix> 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::StackDesDes::redMatrixElement(Csf c1, vector<Csf>& ladder, const StackSpinBlock* 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);
int Slaterlength = c1.det_rep.begin()->first.size();
vector<bool> backupSlater1(Slaterlength,0), backupSlater2(Slaterlength,0);
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)) {
double MatElements = calcMatrixElements(c1, DD, ladder[i], backupSlater1, backupSlater2, index) ;
element += MatElements/cleb;
break;
}
else
continue;
}
}
return element;
}
//******************CREDESCOMP*****************
void SpinAdapted::StackCreDesComp::buildUsingCre(const StackSpinBlock* b) {
const int i = get_orbs()[0];
const int j = get_orbs()[1];
memset(data, 0, totalMemory * sizeof(double));
IrrepSpace sym = deltaQuantum[0].get_symm();
int spin = deltaQuantum[0].get_s().getirrep();
TensorOp C(i,1), D(j,-1);
TensorOp CD1 = C.product(D, (-deltaQuantum[0].get_s()).getirrep(), (-sym).getirrep()); // th
for (int kx = 0; kx < b->get_sites().size(); ++kx)
for (int lx = 0; lx < b->get_sites().size(); ++lx) {
int k = b->get_sites()[kx];
int l = b->get_sites()[lx];
if (!(b->get_op_array(CRE).has(k) && b->get_op_array(CRE).has(l))) continue;
if (dmrginp.hamiltonian() == BCS) {
// CC
{
TensorOp CK(k,1), CL(l,1);
TensorOp CC2 = CK.product(CL, spin, sym.getirrep(), k==l);
if (!CC2.empty) {
double scaleV = calcCompfactor(CD1, CC2, CD, v_cccd[b->get_integralIndex()]);
const boost::shared_ptr<StackSparseMatrix> op1 = b->get_op_rep(CRE, getSpinQuantum(k), k);
const boost::shared_ptr<StackSparseMatrix> op2 = b->get_op_rep(CRE, getSpinQuantum(l), l);
SpinAdapted::operatorfunctions::Product(b, *op1, *op2, *this, scaleV);
}
}
// DD
{
TensorOp DK(k,-1), DL(l,-1);
TensorOp DD2 = DK.product(DL, spin, sym.getirrep(), k==l);
if (!DD2.empty) {
double scaleV = calcCompfactor(CD1, DD2, CD, v_cccd[b->get_integralIndex()]);
const boost::shared_ptr<StackSparseMatrix> op1 = b->get_op_rep(CRE, getSpinQuantum(k), k);
const boost::shared_ptr<StackSparseMatrix> op2 = b->get_op_rep(CRE, getSpinQuantum(l), l);
SpinAdapted::operatorfunctions::Product(b, Transpose(*op1), Transpose(*op2), *this, scaleV);
}
}
}
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());
const boost::shared_ptr<StackSparseMatrix> op1 = b->get_op_rep(CRE, getSpinQuantum(k), k);
const boost::shared_ptr<StackSparseMatrix> op2 = b->get_op_rep(CRE, getSpinQuantum(l), l);
SpinAdapted::operatorfunctions::Product(b, *op1, Transpose(*op2), *this, scaleV);
}
}
}
void SpinAdapted::StackCreDesComp::buildfromCreDes(StackSpinBlock& b)
{
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];
memset(data, 0, totalMemory * sizeof(double));
//StackCreDesComp op_array = this;
//initiateMultiThread(this, op_array, numthrds);
TensorOp C(i,1), D(j,-1);
TensorOp CD1 = C.product(D, (-deltaQuantum[0].get_s()).getirrep(), (-sym).getirrep()); // the operator to be complimentaried
std::vector<boost::shared_ptr<StackSparseMatrix> > allops1;
int numCD = 0, numDC = 0;
std::vector<double> scaleCD, scaleCC;
if (dmrginp.hamiltonian() == BCS) scaleCC.resize(b.get_op_array(CRE_CRE).get_size()*2, 0.0);
//for each CD there is spin0, spin 1 and normal and transpose
if (dmrginp.spinAdapted()) scaleCD.resize(b.get_op_array(CRE_DES).get_size()*8, 0.0);
else scaleCD.resize(b.get_op_array(CRE_DES).get_size()*4, 0.0);
for (int ii=0; ii<b.get_op_array(CRE_DES).get_size(); ii++)
for (int ji=0; ji<b.get_op_array(CRE_DES).get_local_element(ii).size(); ji++)
if (b.get_op_array(CRE_DES).get_local_element(ii)[ji]->get_deltaQuantum(0) == deltaQuantum[0] ||
b.get_op_array(CRE_DES).get_local_element(ii)[ji]->get_deltaQuantum(0) == -deltaQuantum[0]) {
allops1.push_back(b.get_op_array(CRE_DES).get_local_element(ii)[ji]);
const int k = allops1.back()->get_orbs()[0];
const int l = allops1.back()->get_orbs()[1];
TensorOp CK(k,1), DL(l,-1);
TensorOp CD2 = CK.product(DL, spin, sym.getirrep());
if (!CD2.empty)
scaleCD[2*(allops1.size()-1)] = calcCompfactor(CD1, CD2, CD,*(b.get_twoInt()), b.get_integralIndex());
CK=TensorOp(l,1); DL=TensorOp(k,-1);
CD2 = CK.product(DL, spin, sym.getirrep());
if (!b.has(DES) && l!=k && !CD2.empty) {
double scaleV = calcCompfactor(CD1, CD2, CD,*(b.get_twoInt()), b.get_integralIndex());
if (dmrginp.spinAdapted()) {
scaleV *= getCommuteParity(getSpinQuantum(l), getSpinQuantum(k), get_deltaQuantum()[0]);
}
scaleCD[2*(allops1.size()-1) + 1] = scaleV;
}
}
numCD = allops1.size();
if(b.has(DES)) {
for (int ii=0; ii<b.get_op_array(DES_CRE).get_size(); ii++)
for (int ji=0; ji<b.get_op_array(DES_CRE).get_local_element(ii).size(); ji++)
if (b.get_op_array(DES_CRE).get_local_element(ii)[ji]->get_deltaQuantum(0) == -deltaQuantum[0]) {
allops1.push_back(b.get_op_array(DES_CRE).get_local_element(ii)[ji]);
const int l = allops1.back()->get_orbs()[0];
const int k = allops1.back()->get_orbs()[1];
if (k!=l) {
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 (dmrginp.spinAdapted()) {
scaleV *= getCommuteParity(getSpinQuantum(l), getSpinQuantum(k), get_deltaQuantum()[0]);
}
scaleCD[2*(allops1.size()-1)] = scaleV;
}
}
}
}
numDC = allops1.size();
if (dmrginp.hamiltonian() == BCS) {
for (int ii = 0; ii < b.get_op_array(CRE_CRE).get_size(); ++ii)
for (int ji = 0; ji < b.get_op_array(CRE_CRE).get_local_element(ii).size(); ++ji)
if (b.get_op_array(CRE_CRE).get_local_element(ii)[ji]->get_deltaQuantum(0).get_s() == deltaQuantum[0].get_s() ||
b.get_op_array(CRE_CRE).get_local_element(ii)[ji]->get_deltaQuantum(0).get_s() == -deltaQuantum[0].get_s()) {
allops1.push_back(b.get_op_array(CRE_CRE).get_local_element(ii)[ji]);
const int k = allops1.back()->get_orbs()[0];
const int l = allops1.back()->get_orbs()[1];
TensorOp CK(k,1), CL(l,1);
TensorOp CC2 = CK.product(CL, spin, sym.getirrep(), k == l);
if (!CC2.empty) {
// also consider CL*CK
CL = TensorOp(l,1);
CK = TensorOp(k,1);
TensorOp CC2_commute = CL.product(CK, spin, sym.getirrep(), k==l);