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Stack_op_components.C
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Stack_op_components.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 "Stackspinblock.h"
#include "Stack_op_components.h"
#include "screen.h"
namespace SpinAdapted {
// -------------------- C_S1 ---------------------------
template<> string StackOp_component<StackCre>::get_op_string() const {
return "STACKCRE";
}
template<> long StackOp_component<StackCre>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.oneindex_screen_tol();
std::vector<int> screened_ix;
if(dmrginp.calc_type() == MPS_NEVPT)
{
if(b.nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2))
screened_ix = screened_cdd_c_indices(b.get_sites(),b.get_complementary_sites(), b.nonactive_orb()[0], vpt_1, vpt_2[Va], screen_tol);
else
screened_ix = screened_ccd_c_indices(b.get_sites(),b.get_complementary_sites(), b.nonactive_orb()[0], vpt_1, vpt_2[Vi], screen_tol);
}
else{
int integralIndex = b.get_integralIndex();
screened_ix = (dmrginp.hamiltonian() == BCS) ?
screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1[integralIndex], *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1[integralIndex], *b.get_twoInt(), screen_tol);
}
m_op.set_indices(screened_ix, dmrginp.last_site());
std::vector<int> orbs(1);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackCre>(new StackCre);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
op.set_deltaQuantum(1, getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
//op.set_deltaQuantum() = SpinQuantum(1, SpinOf(orbs[0]), SymmetryOf(orbs[0]));
op.set_quantum_ladder()["(C)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
return requiredMemory;
}
template<> void StackOp_component<StackCre>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_pair, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_indices(screened_c_ix, dmrginp.last_site());
std::vector<int> orbs(1);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackCre>(new StackCre);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
op.set_deltaQuantum(1, getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
//op.set_deltaQuantum() = SpinQuantum(1, SpinOf(orbs[0]), SymmetryOf(orbs[0]));
op.set_quantum_ladder()["(C)"] = { op.get_deltaQuantum(0) };
}
}
template<> std::vector< std::vector<int> > StackOp_component<StackCre>::get_array() const
{
std::vector<int> orbs(1);
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
for (int i=0; i<m_op.local_nnz(); i++)
{
orbs[0] = m_op.get_local_indices()[i];
ret_val[i] = orbs;
}
return ret_val;
}
template<> void StackOp_component<StackCre>::add_local_indices(int i, int j , int k)
{
m_op.add_local_index(i);
std::vector<boost::shared_ptr<StackCre> >& vec = m_op(i);
vec.resize(1);
vec[0]=boost::shared_ptr<StackCre>(new StackCre);
}
//usually not needed, because it can be calculated as a transpose of C, but
//when the bra and ket state in the block are different than transpose cannot be used
// -------------------- D_S1 ---------------------------
template<> string StackOp_component<StackDes>::get_op_string() const {
return "STACKDES";
}
template<> long StackOp_component<StackDes>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
double screen_tol = dmrginp.oneindex_screen_tol();
std::vector<int> screened_ix;
if(dmrginp.calc_type() == MPS_NEVPT)
{
if(b.nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2))
screened_ix = screened_cdd_d_indices(b.get_sites(),b.get_complementary_sites(), b.nonactive_orb()[0], vpt_1, vpt_2[Va], screen_tol);
else
screened_ix = screened_ccd_d_indices(b.get_sites(),b.get_complementary_sites(), b.nonactive_orb()[0], vpt_1, vpt_2[Vi], screen_tol);
}
else
{
int integralIndex = b.get_integralIndex();
screened_ix = (dmrginp.hamiltonian() == BCS) ?
screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1[integralIndex], *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1[integralIndex], *b.get_twoInt(), screen_tol);
}
m_op.set_indices(screened_ix, dmrginp.last_site());
std::vector<int> orbs(1);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackDes>(new StackDes);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
op.set_deltaQuantum(1, -getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
op.set_quantum_ladder()["(D)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
return requiredMemory;
}
template<> void StackOp_component<StackDes>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_d_ix, std::vector<std::pair<int, int> >& screened_pair, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_indices(screened_d_ix, dmrginp.last_site());
std::vector<int> orbs(1);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackDes>(new StackDes);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
op.set_deltaQuantum(1, -getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
op.set_quantum_ladder()["(D)"] = { op.get_deltaQuantum(0) };
}
}
template<> std::vector< std::vector<int> > StackOp_component<StackDes>::get_array() const
{
std::vector<int> orbs(1);
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
for (int i=0; i<m_op.local_nnz(); i++)
{
orbs[0] = m_op.get_local_indices()[i];
ret_val[i] = orbs;
}
return ret_val;
}
template<> void StackOp_component<StackDes>::add_local_indices(int i, int j , int k)
{
m_op.add_local_index(i);
std::vector<boost::shared_ptr<StackDes> >& vec = m_op(i);
vec.resize(1);
vec[0]=boost::shared_ptr<StackDes>(new StackDes);
}
// -------------------- Cd_ ---------------------------
template<> string StackOp_component<StackCreDes>::get_op_string() const {
return "STACKCREDES";
}
template<> long StackOp_component<StackCreDes>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
int integralIndex = b.get_integralIndex();
const double screen_tol = dmrginp.twoindex_screen_tol();
vector< pair<int, int> > screened_cd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreDes> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1-spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreDes>(new StackCreDes);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(CD)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
return requiredMemory;
}
template<> void StackOp_component<StackCreDes>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_cd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreDes> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1-spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreDes>(new StackCreDes);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(CD)"] = { op.get_deltaQuantum(0) };
}
}
}
// -------------------- dC_ ---------------------------
template<> string StackOp_component<StackDesCre>::get_op_string() const {
return "STACKDESCRE";
}
template<> long StackOp_component<StackDesCre>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
int integralIndex = b.get_integralIndex();
const double screen_tol = dmrginp.twoindex_screen_tol();
vector< pair<int, int> > screened_cd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesCre> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin2-spin1;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesCre>(new StackDesCre);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(DC)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
return requiredMemory;
}
template<> void StackOp_component<StackDesCre>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_cd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesCre> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin2-spin1;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesCre>(new StackDesCre);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(DC)"] = { op.get_deltaQuantum(0) };
}
}
}
// -------------------- Cc_ ---------------------------
template<> string StackOp_component<StackCreCre>::get_op_string() const {
return "STACKCRECRE";
}
template<> long StackOp_component<StackCreCre>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
int integralIndex = b.get_integralIndex();
const double screen_tol = dmrginp.twoindex_screen_tol();
vector< pair<int, int> > screened_dd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_dd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_dd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory =0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreCre> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreCre>(new StackCreCre);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(CC)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
return requiredMemory;
}
template<> void StackOp_component<StackCreCre>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_dd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreCre> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreCre>(new StackCreCre);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(CC)"] = { op.get_deltaQuantum(0) };
}
}
}
// -------------------- Dd_ ---------------------------
template<> string StackOp_component<StackDesDes>::get_op_string() const {
return "STACKDESDES";
}
template<> long StackOp_component<StackDesDes>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< pair<int, int> > screened_dd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_dd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_dd_indices(b.get_sites(), b.get_complementary_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory=0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesDes> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = -getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = -getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesDes>(new StackDesDes);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(DD)"] = { op.get_deltaQuantum(0) };
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
return requiredMemory;
}
template<> void StackOp_component<StackDesDes>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_dd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesDes> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = -getSpinQuantum(orbs[0]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]));
SpinQuantum spin2 = -getSpinQuantum(orbs[1]);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[1]));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesDes>(new StackDesDes);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
op.set_deltaQuantum(1, spinvec[j]);
op.set_quantum_ladder()["(DD)"] = { op.get_deltaQuantum(0) };
}
}
}
// -------------------- Cdcomp_ ---------------------------
template<> string StackOp_component<StackCreDesComp>::get_op_string() const {
return "STACKCREDES_COMP";
}
template<> long StackOp_component<StackCreDesComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< pair<int, int> > screened_cd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cd_indices( b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cd_indices( b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreDesComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin2-spin1;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreDesComp>(new StackCreDesComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(2, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
} else {
op.set_deltaQuantum(1, spinvec[j]);
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
}
return requiredMemory;
}
template<> void StackOp_component<StackCreDesComp>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_cd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreDesComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin2-spin1;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreDesComp>(new StackCreDesComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(2, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
} else {
op.set_deltaQuantum(1, spinvec[j]);
}
}
}
}
template<> void StackOp_component<StackCreDesComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<StackCreDesComp> >& vec = m_op(i,j);
SpinQuantum spin1 = getSpinQuantum(i);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(i));
SpinQuantum spin2 = getSpinQuantum(j);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(j));
std::vector<SpinQuantum> spinvec = spin2-spin1;
vec.resize(spinvec.size());
vector<int> orbs(2); orbs[0] = i; orbs[1] = j;
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreDesComp>(new StackCreDesComp);
vec[j]->set_orbs() = orbs;
vec[j]->set_initialised() = true;
vec[j]->set_fermion() = false;
vec[j]->set_deltaQuantum(1, spinvec[j]);
}
}
// -------------------- dCcomp_ ---------------------------
template<> string StackOp_component<StackDesCreComp>::get_op_string() const {
return "STACKDESCRE_COMP";
}
template<> long StackOp_component<StackDesCreComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< pair<int, int> > screened_cd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cd_indices( b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cd_indices( b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesCreComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1-spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesCreComp>(new StackDesCreComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(2, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
} else {
op.set_deltaQuantum(1, spinvec[j]);
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
}
return requiredMemory;
}
template<> void StackOp_component<StackDesCreComp>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_cd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_cd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesCreComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1-spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesCreComp>(new StackDesCreComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(2, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
} else {
op.set_deltaQuantum(1, spinvec[j]);
}
}
}
}
template<> void StackOp_component<StackDesCreComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<StackDesCreComp> >& vec = m_op(i,j);
SpinQuantum spin1 = getSpinQuantum(i);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(i));
SpinQuantum spin2 = getSpinQuantum(j);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(j));
std::vector<SpinQuantum> spinvec = spin1-spin2;
vec.resize(spinvec.size());
vector<int> orbs(2); orbs[0] = i; orbs[1] = j;
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesCreComp>(new StackDesCreComp);
vec[j]->set_orbs() = orbs;
vec[j]->set_initialised() = true;
vec[j]->set_fermion() = false;
vec[j]->set_deltaQuantum(1, spinvec[j]);
}
}
// -------------------- Ddcomp_ ---------------------------
template<> string StackOp_component<StackDesDesComp>::get_op_string() const {
return "STACKDESDES_COMP";
}
template<> long StackOp_component<StackDesDesComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< pair<int, int> > screened_dd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory=0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesDesComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesDesComp>(new StackDesDesComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = -spinvec[j];
op.set_deltaQuantum(1) = -SpinQuantum(0, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = -SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
} else {
op.set_deltaQuantum(1, -spinvec[j]);
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
}
return requiredMemory;
}
template<> void StackOp_component<StackDesDesComp>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_dd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackDesDesComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesDesComp>(new StackDesDesComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = -spinvec[j];
op.set_deltaQuantum(1) = -SpinQuantum(0, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = -SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
} else {
op.set_deltaQuantum(1, -spinvec[j]);
}
}
}
}
template<> void StackOp_component<StackDesDesComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<StackDesDesComp> >& vec = m_op(i,j);
SpinQuantum spin1 = getSpinQuantum(i);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(i));
SpinQuantum spin2 = getSpinQuantum(j);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(j));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
vector<int> orbs(2); orbs[0] = i; orbs[1] = j;
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackDesDesComp>(new StackDesDesComp);
vec[j]->set_orbs() = orbs;
vec[j]->set_initialised() = true;
vec[j]->set_fermion() = false;
vec[j]->set_deltaQuantum(1, -spinvec[j]);
}
}
// -------------------- CCcomp_ ---------------------------
template<> string StackOp_component<StackCreCreComp>::get_op_string() const {
return "STACKCRECRE_COMP";
}
template<> long StackOp_component<StackCreCreComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.twoindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< pair<int, int> > screened_dd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), screen_tol);
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreCreComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreCreComp>(new StackCreCreComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(0, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
} else {
op.set_deltaQuantum(1, spinvec[j]);
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
}
return requiredMemory;
}
template<> void StackOp_component<StackCreCreComp>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_dd_ix, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site());
std::vector<int> orbs(2);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<StackCreCreComp> >& vec = m_op.get_local_element(i);
SpinQuantum spin1 = getSpinQuantum(orbs[0]);
SpinQuantum spin2 = getSpinQuantum(orbs[1]);
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreCreComp>(new StackCreCreComp);
StackSparseMatrix& op = *vec[j];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(3);
op.set_deltaQuantum(0) = spinvec[j];
op.set_deltaQuantum(1) = SpinQuantum(0, spinvec[j].get_s(), spinvec[j].get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-2, spinvec[j].get_s(), spinvec[j].get_symm());
} else {
op.set_deltaQuantum(1, spinvec[j]);
}
}
}
}
template<> void StackOp_component<StackCreCreComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<StackCreCreComp> >& vec = m_op(i,j);
SpinQuantum spin1 = getSpinQuantum(i);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(i));
SpinQuantum spin2 = getSpinQuantum(j);//SpinQuantum(1, 1, SymmetryOfSpatialOrb(j));
std::vector<SpinQuantum> spinvec = spin1+spin2;
vec.resize(spinvec.size());
vector<int> orbs(2); orbs[0] = i; orbs[1] = j;
for (int j=0; j<spinvec.size(); j++) {
vec[j]=boost::shared_ptr<StackCreCreComp>(new StackCreCreComp);
vec[j]->set_orbs() = orbs;
vec[j]->set_initialised() = true;
vec[j]->set_fermion() = false;
vec[j]->set_deltaQuantum(1, spinvec[j]);
}
}
// -------------------- Ccdcomp_ ---------------------------
template<> string StackOp_component<StackCreCreDesComp>::get_op_string() const {
return "STACKCRECREDES_COMP";
}
template<> long StackOp_component<StackCreCreDesComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.oneindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< int > screened_cdd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1[integralIndex], *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1[integralIndex], *b.get_twoInt(), screen_tol);
m_op.set_indices(screened_cdd_ix, dmrginp.last_site());
std::vector<int> orbs(1);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackCreCreDesComp>(new StackCreCreDesComp);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(4);
SpinQuantum qorb = getSpinQuantum(orbs[0]);
op.set_deltaQuantum(0) = qorb;
op.set_deltaQuantum(1) = SpinQuantum(3, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-1, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(3) = SpinQuantum(-3, qorb.get_s(), qorb.get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
} else {
op.set_deltaQuantum(1, getSpinQuantum(orbs[0]));
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
}
}
return requiredMemory;
}
template<> void StackOp_component<StackCreCreDesComp>::build_iterators(StackSpinBlock& b, std::vector<int>& screened_cdd_ix, std::vector<std::pair<int, int> >& screened_pair, std::map< std::tuple<int, int, int>, int>& tuple)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
m_op.set_indices(screened_cdd_ix, dmrginp.last_site());
std::vector<int> orbs(1);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackCreCreDesComp>(new StackCreCreDesComp);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(4);
SpinQuantum qorb = getSpinQuantum(orbs[0]);
op.set_deltaQuantum(0) = qorb;
op.set_deltaQuantum(1) = SpinQuantum(3, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(2) = SpinQuantum(-1, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(3) = SpinQuantum(-3, qorb.get_s(), qorb.get_symm());
} else {
op.set_deltaQuantum(1, getSpinQuantum(orbs[0]));
}
}
}
template<> std::vector<std::vector<int> > StackOp_component<StackCreCreDesComp>::get_array() const
{
std::vector<int> orbs(1);
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
for (int i=0; i<m_op.local_nnz(); i++)
{
orbs[0] = m_op.get_local_indices()[i];
ret_val[i] = orbs;
}
return ret_val;
}
template<> void StackOp_component<StackCreCreDesComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_index(i);
std::vector<boost::shared_ptr<StackCreCreDesComp> >& vec = m_op(i);
vec.resize(1);
vec[0]=boost::shared_ptr<StackCreCreDesComp>(new StackCreCreDesComp);
}
//usually not needed, because it can be calculated as a transpose of CCDcomp, but
//when the bra and ket state in the block are different than transpose cannot be used
// -------------------- Cddcomp_ ---------------------------
template<> string StackOp_component<StackCreDesDesComp>::get_op_string() const {
return "STACKCREDESDES_COMP";
}
template<> long StackOp_component<StackCreDesDesComp>::build_iterators(StackSpinBlock& b, bool calcMem)
{
if (b.get_sites().size () == 0) return 0; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
const double screen_tol = dmrginp.oneindex_screen_tol();
int integralIndex = b.get_integralIndex();
vector< int > screened_cdd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1[integralIndex], *b.get_twoInt(), v_cc[integralIndex], v_cccc[integralIndex], v_cccd[integralIndex], screen_tol) :
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1[integralIndex], *b.get_twoInt(), screen_tol);
m_op.set_indices(screened_cdd_ix, dmrginp.last_site());
std::vector<int> orbs(1);
long requiredMemory = 0;
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs[0] = m_op.get_local_indices()[i];
m_op.get_local_element(i).resize(1);
m_op.get_local_element(i)[0]=boost::shared_ptr<StackCreDesDesComp>(new StackCreDesDesComp);
StackSparseMatrix& op = *m_op.get_local_element(i)[0];
op.set_orbs() = orbs;
op.set_initialised() = true;
op.set_fermion() = true;
if (dmrginp.hamiltonian() == BCS) {
op.resize_deltaQuantum(4);
SpinQuantum qorb = getSpinQuantum(orbs[0]);
op.set_deltaQuantum(0) = -qorb;
op.set_deltaQuantum(1) = -SpinQuantum(3, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(2) = -SpinQuantum(-1, qorb.get_s(), qorb.get_symm());
op.set_deltaQuantum(3) = -SpinQuantum(-3, qorb.get_s(), qorb.get_symm());
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
else
requiredMemory = 0;
} else {
op.set_deltaQuantum(1, -getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]) );
if (calcMem)
requiredMemory += SpinAdapted::getRequiredMemory(b.get_braStateInfo(), b.get_ketStateInfo(), op.get_deltaQuantum());
else
requiredMemory = 0;