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opxop.C
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opxop.C
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#include "opxop.h"
#include "operatorfunctions.h"
#include "wavefunction.h"
#include "BaseOperator.h"
#include "tensor_operator.h"
#ifdef _OPENMP
#include <omp.h>
#else
#define omp_get_thread_num() 0
#endif
#include "guess_wavefunction.h"
#include "pario.h"
//using namespace operatorfunctions;
/********************************************
Formulas for making hamiltonian matrix while blocking a block with a dot block
********************************************/
void SpinAdapted::opxop::cdxcdcomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, SparseMatrix* o) {
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) { // this is CreDes_{ij}
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(CRE_DESCOMP).has_local_index(i,j))
return;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double factor = 1.0;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], factor, numthrds);
if (i != j) {
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (otherblock->has(DES_CRECOMP)) {
op1 = loopblock->get_op_array(DES_CRE).get_element(i,j).at(opind)->getworkingrepresentation(loopblock);
double parity = 1.0;
if (dmrginp.spinAdapted() == true && dmrginp.hamiltonian() != BCS)
parity = getCommuteParity(-getSpinQuantum(i), getSpinQuantum(j), op1->get_deltaQuantum()[0]);
op2 = otherblock->get_op_array(DES_CRECOMP).get_element(i,j).at(opind)->getworkingrepresentation(otherblock);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], factor*parity, numthrds);
} else {
SpinAdapted::operatorfunctions::TensorProduct(otherblock, Transposeview(*op2), Transposeview(*op1), b, &(b->get_stateInfo()), o[ilock], factor, numthrds);
}
}
}
}
void SpinAdapted::opxop::ddxcccomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, SparseMatrix* o)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock); // CC_{ij}
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(DES_DESCOMP).has_local_index(i,j))
return;
double factor = 2.0; if (i==j) factor = 1.0;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(DES_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
double parity = 1.0;
if (otherblock == b->get_leftBlock())
parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], parity*factor, numthrds);
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (otherblock->has(CRE_CRECOMP)) {
op2 = otherblock->get_op_array(CRE_CRECOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
op1 = loopblock->get_op_array(DES_DES).get_element(i, j).at(opind)->getworkingrepresentation(loopblock);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], parity*factor, numthrds);
} else {
Transposeview top1 = Transposeview(*op1);
Transposeview top2 = Transposeview(*op2);
SpinQuantum sq1 = op1->get_deltaQuantum(0);
SpinQuantum sq2 = op2->get_deltaQuantum(0);
double parity2 =TensorOp::getTransposeFactorDD(i, j, sq1.get_s().getirrep(), sq1.get_symm().getirrep());
parity2*=TensorOp::getTransposeFactorDD(i, j, sq2.get_s().getirrep(), sq2.get_symm().getirrep());
parity *= parity2;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, top2, top1, b, &(b->get_stateInfo()), o[ilock], parity*factor, numthrds);
}
}
}
void SpinAdapted::opxop::cxcddcomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, SparseMatrix* o)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock); // CRE_i
int i = op1->get_orbs(0);
if (!otherblock->get_op_array(CRE_CRE_DESCOMP).has_local_index(i))
return;
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (loopblock->has(DES)) {
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_DES_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
double parity = 1.0;
if (otherblock == b->get_leftBlock()) parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
else parity = 1.0;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], scale*parity, numthrds);
if (otherblock == b->get_rightBlock()) parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
else parity = 1.0;
op1 = loopblock->get_op_array(DES).get_element(i).at(opind)->getworkingrepresentation(loopblock);
op2 = otherblock->get_op_array(CRE_CRE_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], scale*parity, numthrds);
} else {
Transposeview top1 = Transposeview(op1); // DES_i
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_CRE_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock); // CCD_i
double scale = 1.0;
double parity = 1.0;
if (otherblock == b->get_rightBlock()) parity = getCommuteParity(-op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, top1, b, &(b->get_stateInfo()), o[ilock], scale*parity, numthrds);
// complex conjugate
Transposeview top2 = Transposeview(op2); // CDD_i
if (otherblock == b->get_leftBlock()) parity = getCommuteParity(-op2->get_deltaQuantum(0), op1->get_deltaQuantum(0), o->get_deltaQuantum(0));
else parity = 1.0;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, top2, *op1, b, &(b->get_stateInfo()), o[ilock], scale*parity, numthrds);
}
}
}
//***************************************************************************************
/********************************************
Formulas for multiplying hamiltonian with wavefunction without ever making the hamiltonian explicitly
********************************************/
void SpinAdapted::opxop::cdxcdcomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, Wavefunction& c, Wavefunction* v, const SpinQuantum& q)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
SpinQuantum hq(0,SpinSpace(0),IrrepSpace(0));
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(CRE_DESCOMP).has_local_index(i,j))
return;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double factor = 1.0;
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1, b, c, v[ilock], hq, factor);
if (i != j) {
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (otherblock->has(DES_CRECOMP)) {
op1 = loopblock->get_op_array(DES_CRE).get_element(i,j).at(opind)->getworkingrepresentation(loopblock);
double parity = 1.0;
if (dmrginp.spinAdapted() == true && dmrginp.hamiltonian() != BCS)
parity = getCommuteParity(-getSpinQuantum(i), getSpinQuantum(j), op1->get_deltaQuantum()[0]);
op2 = otherblock->get_op_array(DES_CRECOMP).get_element(i,j).at(opind)->getworkingrepresentation(otherblock);
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1, b, c, v[ilock], hq, parity*factor);
}
else
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, Transposeview(*op2), Transposeview(*op1), b, c, v[ilock], hq, factor);
}
}
}
void SpinAdapted::opxop::ddxcccomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, Wavefunction& c, Wavefunction* v, const SpinQuantum& q)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
SpinQuantum hq(0,SpinSpace(0),IrrepSpace(0));
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(DES_DESCOMP).has_local_index(i,j))
return;
double factor = 2.0; if (i==j) factor = 1.0;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(DES_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
double parity = 1.0;
if (otherblock == b->get_leftBlock())
parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), hq);
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1, b, c, v[ilock], hq, factor*parity);
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (otherblock->has(CRE_CRECOMP)) {
op2 = otherblock->get_op_array(CRE_CRECOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
op1 = loopblock->get_op_array(DES_DES).get_element(i, j).at(opind)->getworkingrepresentation(loopblock);
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1, b, c, v[ilock], hq, factor*parity);
} else {
Transposeview top1 = Transposeview(*op1);
Transposeview top2 = Transposeview(*op2);
SpinQuantum sq1 = op1->get_deltaQuantum(0);
SpinQuantum sq2 = op2->get_deltaQuantum(0);
double parity2 =TensorOp::getTransposeFactorDD(i, j, sq1.get_s().getirrep(), sq1.get_symm().getirrep());
parity2*=TensorOp::getTransposeFactorDD(i, j, sq2.get_s().getirrep(), sq2.get_symm().getirrep());
parity *= parity2;
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, top2, top1, b, c, v[ilock], hq, factor*parity);
}
}
}
void SpinAdapted::opxop::cxcddcomp(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, Wavefunction& c, Wavefunction* v, const SpinQuantum& q)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
SpinQuantum hq(0,SpinSpace(0),IrrepSpace(0)); // in get_parity, number part is not used
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind);
int i = op1->get_orbs(0);
if (!otherblock->get_op_array(CRE_CRE_DESCOMP).has_local_index(i))
return;
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (loopblock->has(DES) ) {
double scale = 1.0;
double parity = 1.0;
{
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_DES_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
boost::shared_ptr<SparseMatrix> op1rep = op1->getworkingrepresentation(loopblock);
if (otherblock == b->get_leftBlock())
parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), hq);
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1rep, b, c, v[ilock], hq, scale*parity);
}
{
boost::shared_ptr<SparseMatrix> op1 = loopblock->get_op_array(DES).get_element(i).at(opind)->getworkingrepresentation(loopblock);
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_CRE_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
if (otherblock == b->get_rightBlock()) parity = getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), hq);
else parity = 1.0;
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, *op1, b, c, v[ilock], hq, scale*parity);
}
} else {
boost::shared_ptr<SparseMatrix> op1rep = op1->getworkingrepresentation(loopblock);
Transposeview top1 = Transposeview(*op1rep);
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_CRE_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
double parity = 1.0;
if (otherblock == b->get_rightBlock())
parity = getCommuteParity(-op1rep->get_deltaQuantum(0), op2->get_deltaQuantum(0), hq);
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, *op2, top1, b, c, v[ilock], hq, scale*parity);
Transposeview top2 = Transposeview(*op2);
if (otherblock == b->get_leftBlock()) parity = getCommuteParity(op1rep->get_deltaQuantum(0), -op2->get_deltaQuantum(0), hq);
else parity = 1.0;
SpinAdapted::operatorfunctions::TensorMultiply(otherblock, top2, *op1rep, b, c, v[ilock], hq, scale*parity);
}
}
}
//***************************************************************************************************
/********************************************
Formulas for making diagonal hamiltonian matrix while blocking system and environment blocks
********************************************/
void SpinAdapted::opxop::cdxcdcomp_d(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, DiagonalMatrix* e)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(CRE_DESCOMP).has_local_index(i,j))
return;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double factor = 1.0;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), e[ilock], factor);
if (i != j)
SpinAdapted::operatorfunctions::TensorProduct(otherblock, Transposeview(*op2), Transposeview(*op1), b, &(b->get_stateInfo()), e[ilock], factor);
}
}
void SpinAdapted::opxop::ddxcccomp_d(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, DiagonalMatrix* e)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
SpinQuantum q(0,SpinSpace(0),IrrepSpace(0));
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
int j = op1->get_orbs(1);
if (!otherblock->get_op_array(DES_DESCOMP).has_local_index(i,j))
return;
double factor = 2.0; if (i==j) factor = 1.0;
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(DES_DESCOMP).get_element(i, j).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, *op1, b, &(b->get_stateInfo()), e[ilock], scale*factor);
Transposeview top1 = Transposeview(*op1);
Transposeview top2 = Transposeview(*op2);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, top2, top1, b, &(b->get_stateInfo()), e[ilock], scale*factor);
}
}
void SpinAdapted::opxop::cxcddcomp_d(const SpinBlock* otherblock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, DiagonalMatrix* e)
{
int ilock = omp_get_thread_num();
int numthrds = 1;//MAX_THRD;
const SpinBlock* loopblock = (otherblock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
int i = op1->get_orbs(0);
if (!otherblock->get_op_array(CRE_CRE_DESCOMP).has_local_index(i))
return;
Transposeview top1 = Transposeview(op1);
boost::shared_ptr<SparseMatrix> op2 = otherblock->get_op_array(CRE_CRE_DESCOMP).get_element(i).at(opind)->getworkingrepresentation(otherblock);
double scale = 1.0;
double parity = 1.0;
//if (otherblock == b->get_rightBlock())
//parity = getCommuteParity(op1->get_deltaQuantum(), op2->get_deltaQuantum(), q);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, *op2, top1, b, &(b->get_stateInfo()), e[ilock], scale*parity);
Transposeview top2 = Transposeview(op2);
SpinAdapted::operatorfunctions::TensorProduct(otherblock, top2, *op1, b, &(b->get_stateInfo()), e[ilock], scale*parity);
}
}
//************************************************************************************
/********************************************
Formulas for making CCdcomp operators while blocking a block with a dot block
********************************************/
void SpinAdapted::opxop::cxcdcomp(const SpinBlock* otherBlock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, int I, SparseMatrix* o, double scale)
{
int ilock = 0;//omp_get_thread_num();
int numthrds = 1;
const SpinBlock* loopblock = (otherBlock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
if (opvec1[0]->get_orbs(0) >= I) // opvec1 is CRE
{
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
if (!otherBlock->get_op_array(CRE_DESCOMP).has_local_index(op1->get_orbs(0), I)) // we have c_J d_I *c_K d_L
return;
const std::vector<boost::shared_ptr<SparseMatrix> >& opvec2 = otherBlock->get_op_array(CRE_DESCOMP).get_element(op1->get_orbs(0), I); // CD_comp(j,i) have multiple matrices because of spin adaption
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
boost::shared_ptr<SparseMatrix> op2 = opvec2.at(opind2)->getworkingrepresentation(otherBlock); // CD
vector<SpinQuantum> op2q = op2->get_deltaQuantum(), op1q = op1->get_deltaQuantum(), oq = o->get_deltaQuantum(); // o is the resulted CCD
int j2 = op2q[0].get_s().getirrep(), j1 = op1q[0].get_s().getirrep(), j21 = oq[0].get_s().getirrep();
int l2 = op2q[0].get_symm().getirrep(), l1 = op1q[0].get_symm().getirrep(), l21 = oq[0].get_symm().getirrep(), l3 = (-SymmetryOfOrb(I)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((2+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
if (otherBlock == b->get_rightBlock())
parity *= getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0)); // doesn't depend on nelec
factor*= parity;
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], factor*scale, numthrds); // CD*C
}
}
} else {
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
if (!otherBlock->get_op_array(CRE_DESCOMP).has_local_index(I, op1->get_orbs(0)))
return;
const std::vector< boost::shared_ptr<SparseMatrix> >& opvec2 = otherBlock->has(DES_CRECOMP) ? \
otherBlock->get_op_array(DES_CRECOMP).get_element(I, op1->get_orbs(0)) : \
otherBlock->get_op_array(CRE_DESCOMP).get_element(I, op1->get_orbs(0));
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
boost::shared_ptr<SparseMatrix> op2 = opvec2.at(opind2)->getworkingrepresentation(otherBlock);
vector<SpinQuantum> op2q = op2->get_deltaQuantum(), op1q = op1->get_deltaQuantum(), oq = o->get_deltaQuantum();
int j2 = op2q[0].get_s().getirrep(), j1 = op1q[0].get_s().getirrep(), j21 = oq[0].get_s().getirrep();
int l2 = (-op2q[0].get_symm()).getirrep(), l1 = op1q[0].get_symm().getirrep(), l21 = oq[0].get_symm().getirrep(), l3 = (-SymmetryOfOrb(I)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((1+1+0+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
if (otherBlock == b->get_rightBlock() && !otherBlock->has(DES_CRECOMP))
parity *= getCommuteParity(op1->get_deltaQuantum(0), -op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
else if (otherBlock == b->get_rightBlock())
parity *= getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0));
parity *= TensorOp::getTransposeFactorCD(I, op1->get_orbs(0), j2, l2);
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (!otherBlock->has(DES_CRECOMP)) {
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, Transposeview(*op2), *op1, b, &(b->get_stateInfo()), o[ilock], factor*scale*parity, numthrds);
} else {
double parity = 1.0;
if (otherBlock == b->get_rightBlock())
parity *= getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0)); // doesn't depend on nelec
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], factor*scale*parity, numthrds);
}
}
}
}
}
void SpinAdapted::opxop::dxcccomp(const SpinBlock* otherBlock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, int K, SparseMatrix* o, double scale)
{
int ilock = 0;//omp_get_thread_num();
int numthrds = 1;
//int numthrds = dmrginp.thrds_per_node()[mpigetrank()];
const SpinBlock* loopblock = (otherBlock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
//If we have all the operators we dont have to take transposes, useful for <bra|H|ket> evaluation
if (loopblock->has(DES) ) {
boost::shared_ptr<SparseMatrix> op1 = loopblock->get_op_array(DES).get_element(opvec1.at(opind)->get_orbs(0)).at(opind)->getworkingrepresentation(loopblock); // DES_j
bool transpose = false;
int k = K, i = op1->get_orbs(0); // P_{ij}=-P_{ji} so only one of them is stored --- P_{ij} where i>j
if (k < i) {
k=i; i=K; transpose = true;
}
SpinQuantum iq = getSpinQuantum(i), kq = getSpinQuantum(k);
if (!otherBlock->get_op_array(CRE_CRECOMP).has_local_index(k,i))
return;
const std::vector<boost::shared_ptr<SparseMatrix> >& opvec2 = otherBlock->get_op_array(CRE_CRECOMP).get_element(k,i); // P_{ki}
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
boost::shared_ptr<SparseMatrix> op2 = opvec2.at(opind2)->getworkingrepresentation(otherBlock); // P_{ki}^\dagger
SpinQuantum op2q = op2->get_deltaQuantum(0), op1q = op1->get_deltaQuantum(0), oq = o->get_deltaQuantum(0);
int j2 = op2q.get_s().getirrep(), j1 = op1q.get_s().getirrep(), j21 = oq.get_s().getirrep();
int l2 = op2q.get_symm().getirrep(), l1 = op1q.get_symm().getirrep(), l21 = oq.get_symm().getirrep(), l3 = (-SymmetryOfOrb(K)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((2+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
if (!transpose) //this is because when you go from CC_{ij} to CC_{ji} there is a phase factor
parity *= getCommuteParity(iq, kq, op2->get_deltaQuantum(0));
if (loopblock == b->get_leftBlock()) //this is because you have CC_{ji} d_j
parity*= getCommuteParity(-iq, op2->get_deltaQuantum(0), kq);
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], parity*factor*scale, numthrds);
}
} else {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock); // CRE_j
bool transpose = false;
int k = K, i = op1->get_orbs(0); // P_{ij}=-P_{ji} so only one of them is stored --- P_{ij} where i>j
if (k < i) {
k=i; i=K; transpose = true;
}
SpinQuantum iq = getSpinQuantum(i), kq = getSpinQuantum(k);
if (!otherBlock->get_op_array(DES_DESCOMP).has_local_index(k,i))
return;
const std::vector<boost::shared_ptr<SparseMatrix> >& opvec2 = otherBlock->get_op_array(DES_DESCOMP).get_element(k,i); // P_{ki}
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
Transposeview top = Transposeview(opvec2.at(opind2)->getworkingrepresentation(otherBlock)); // P_{ki}^\dagger
SpinQuantum op2q = top.get_deltaQuantum(0), op1q = -op1->get_deltaQuantum(0), oq = o->get_deltaQuantum(0);
int j2 = op2q.get_s().getirrep(), j1 = op1q.get_s().getirrep(), j21 = oq.get_s().getirrep();
int l2 = op2q.get_symm().getirrep(), l1 = op1q.get_symm().getirrep(), l21 = oq.get_symm().getirrep(), l3 = (-SymmetryOfOrb(K)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((2+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
//this is because DD_ij^dag = - CC_ij for spin 0 and certain spatial irreps
parity*=TensorOp::getTransposeFactorDD(K, op1->get_orbs(0), j2, l2);
if (transpose) //this is because when you go from CC_{ij} to CC_{ji} there is a phase factor
parity *= getCommuteParity(iq, kq, top.get_deltaQuantum(0));
if (loopblock == b->get_leftBlock()) //this is because you have CC_{ji} d_j
parity*= getCommuteParity(-iq, top.get_deltaQuantum(0), kq);
//pout << k<<" "<<i<<" "<<factor<<" "<<scale<<" "<<parity<<endl;
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, top, Transposeview(op1), b, &(b->get_stateInfo()), o[ilock], parity*factor*scale, numthrds);
}
}
}
}
/********************************************
Formulas for making Cddcomp operators while blocking a block with a dot block
********************************************/
void SpinAdapted::opxop::dxcdcomp(const SpinBlock* otherBlock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, int I, SparseMatrix* o, double scale)
{
int ilock = 0;//omp_get_thread_num();
int numthrds = 1;
const SpinBlock* loopblock = (otherBlock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock);
if (!otherBlock->get_op_array(CRE_DESCOMP).has_local_index(max(I, op1->get_orbs(0)), min(I, op1->get_orbs(0)))) // we have c_J d_I *c_K d_L
return;
std::vector<boost::shared_ptr<SparseMatrix> > opvec2 ;
if (I > opvec1[0]->get_orbs(0) ) // opvec1 is DES
opvec2 = otherBlock->get_op_array(CRE_DESCOMP).get_element(I, op1->get_orbs(0));
else
opvec2 = otherBlock->get_op_array(DES_CRECOMP).get_element(op1->get_orbs(0), I);
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
boost::shared_ptr<SparseMatrix> op2 = opvec2.at(opind2)->getworkingrepresentation(otherBlock); // CD
vector<SpinQuantum> op2q = op2->get_deltaQuantum(), op1q = op1->get_deltaQuantum(), oq = o->get_deltaQuantum(); // o is the resulted CCD
int j2 = op2q[0].get_s().getirrep(), j1 = op1q[0].get_s().getirrep(), j21 = oq[0].get_s().getirrep();
int l2 = op2q[0].get_symm().getirrep(), l1 = op1q[0].get_symm().getirrep(), l21 = oq[0].get_symm().getirrep(), l3 = (-SymmetryOfOrb(I)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((2+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
if (otherBlock == b->get_leftBlock())
parity *= getCommuteParity(op1->get_deltaQuantum(0), op2->get_deltaQuantum(0), o->get_deltaQuantum(0)); // doesn't depend on nelec
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], factor*scale*parity, numthrds); // CD*D
}
}
}
void SpinAdapted::opxop::cxddcomp(const SpinBlock* otherBlock, std::vector<boost::shared_ptr<SparseMatrix> >& opvec1, const SpinBlock* b, int K, SparseMatrix* o, double scale)
{
int ilock = 0;//omp_get_thread_num();
int numthrds = 1;
//int numthrds = dmrginp.thrds_per_node()[mpigetrank()];
const SpinBlock* loopblock = (otherBlock==b->get_leftBlock()) ? b->get_rightBlock() : b->get_leftBlock();
for (int opind=0; opind<opvec1.size(); opind++) {
boost::shared_ptr<SparseMatrix> op1 = opvec1.at(opind)->getworkingrepresentation(loopblock); // CRE_j
bool transpose = false;
int k = K, i = op1->get_orbs(0); // P_{ij}=-P_{ji} so only one of them is stored --- P_{ij} where i>j
if (k < i)
{ k=i; i=K; transpose = true;}
SpinQuantum iq = getSpinQuantum(i), kq = getSpinQuantum(k);
if (!otherBlock->get_op_array(DES_DESCOMP).has_local_index(k,i))
return;
const std::vector<boost::shared_ptr<SparseMatrix> >& opvec2 = otherBlock->get_op_array(DES_DESCOMP).get_element(k,i); // P_{ki}
for (int opind2 = 0; opind2<opvec2.size(); opind2++) {
boost::shared_ptr<SparseMatrix> op2 = opvec2.at(opind2)->getworkingrepresentation(otherBlock); // P_{ki}^\dagger
SpinQuantum op2q = op2->get_deltaQuantum(0), op1q = op1->get_deltaQuantum(0), oq = o->get_deltaQuantum(0);
int j2 = op2q.get_s().getirrep(), j1 = op1q.get_s().getirrep(), j21 = oq.get_s().getirrep();
int l2 = op2q.get_symm().getirrep(), l1 = op1q.get_symm().getirrep(), l21 = (-oq.get_symm()).getirrep(), l3 = (-SymmetryOfOrb(K)).getirrep();
double factor = dmrginp.spinAdapted() ? pow(-1.0, static_cast<int>((2+j2)/2)) * sixj(j2, j1, j21, 1, 0, j2) * sqrt((j21+1)*(j2+1)) : 1.0;
if (NonabelianSym)
factor *= Symmetry::spatial_sixj(l2, l1, l21, l3, 0, (-IrrepSpace(l2)).getirrep());
double parity = 1.0;
if (transpose) //this is because when you go from CC_{ij} to CC_{ji} there is a phase factor
parity *= getCommuteParity(iq, kq, -op2->get_deltaQuantum(0));
if (loopblock == b->get_rightBlock()) //this is because you have CC_{ij} d_j
parity*= getCommuteParity(iq, op2->get_deltaQuantum(0), -kq);
SpinAdapted::operatorfunctions::TensorProduct(otherBlock, *op2, *op1, b, &(b->get_stateInfo()), o[ilock], parity*factor*scale, numthrds);
}
}
}
//**********************************************************************************************************