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op_components.C
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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 "spinblock.h"
#include "op_components.h"
#include "screen.h"
namespace SpinAdapted {
// -------------------- C_S1 ---------------------------
template<> string Op_component<Cre>::get_op_string() const {
return "CRE";
}
template<> void Op_component<Cre>::build_iterators(SpinBlock& b)
{
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.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, v_cccc, v_cccd, 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);
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<Cre>(new Cre);
SparseMatrix& 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> > Op_component<Cre>::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 Op_component<Cre>::add_local_indices(int i, int j , int k)
{
m_op.add_local_index(i);
std::vector<boost::shared_ptr<Cre> >& vec = m_op(i);
vec.resize(1);
vec[0]=boost::shared_ptr<Cre>(new Cre);
}
//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 Op_component<Des>::get_op_string() const {
return "DES";
}
template<> void Op_component<Des>::build_iterators(SpinBlock& b)
{
if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL)
int integralIndex = b.get_integralIndex();
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_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{
screened_ix = (dmrginp.hamiltonian() == BCS) ?
screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1[integralIndex], *b.get_twoInt(), v_cc, v_cccc, v_cccd, 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);
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<Des>(new Des);
SparseMatrix& 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> > Op_component<Des>::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 Op_component<Des>::add_local_indices(int i, int j , int k)
{
m_op.add_local_index(i);
std::vector<boost::shared_ptr<Des> >& vec = m_op(i);
vec.resize(1);
vec[0]=boost::shared_ptr<Des>(new Des);
}
// -------------------- Cd_ ---------------------------
template<> string Op_component<CreDes>::get_op_string() const {
return "CREDES";
}
template<> void Op_component<CreDes>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<CreDes> >& 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<CreDes>(new CreDes);
SparseMatrix& 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) };
}
}
}
template<> void Op_component<CreDes>::add_local_indices(int i, int j , int k) {};
// -------------------- dC_ ---------------------------
template<> string Op_component<DesCre>::get_op_string() const {
return "DESCRE";
}
template<> void Op_component<DesCre>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<DesCre> >& 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<DesCre>(new DesCre);
SparseMatrix& 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) };
}
}
}
template<> void Op_component<DesCre>::add_local_indices(int i, int j , int k) {};
// -------------------- Cc_ ---------------------------
template<> string Op_component<CreCre>::get_op_string() const {
return "CRECRE";
}
template<> void Op_component<CreCre>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<CreCre> >& 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<CreCre>(new CreCre);
SparseMatrix& 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) };
}
}
}
template<> void Op_component<CreCre>::add_local_indices(int i, int j , int k) {};
// -------------------- Dd_ ---------------------------
template<> string Op_component<DesDes>::get_op_string() const {
return "DESDES";
}
template<> void Op_component<DesDes>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<DesDes> >& 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<DesDes>(new DesDes);
SparseMatrix& 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) };
}
}
}
template<> void Op_component<DesDes>::add_local_indices(int i, int j , int k) {};
// -------------------- Cdcomp_ ---------------------------
template<> string Op_component<CreDesComp>::get_op_string() const {
return "CREDES_COMP";
}
template<> void Op_component<CreDesComp>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<CreDesComp> >& 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<CreDesComp>(new CreDesComp);
SparseMatrix& 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 Op_component<CreDesComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<CreDesComp> >& 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());
for (int j=0; j<spinvec.size(); j++)
vec[j]=boost::shared_ptr<CreDesComp>(new CreDesComp);
}
// -------------------- dCcomp_ ---------------------------
template<> string Op_component<DesCreComp>::get_op_string() const {
return "DESCRE_COMP";
}
template<> void Op_component<DesCreComp>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<DesCreComp> >& 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<DesCreComp>(new DesCreComp);
SparseMatrix& 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 Op_component<DesCreComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<DesCreComp> >& 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());
for (int j=0; j<spinvec.size(); j++)
vec[j]=boost::shared_ptr<DesCreComp>(new DesCreComp);
}
// -------------------- Ddcomp_ ---------------------------
template<> string Op_component<DesDesComp>::get_op_string() const {
return "DESDES_COMP";
}
template<> void Op_component<DesDesComp>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<DesDesComp> >& 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<DesDesComp>(new DesDesComp);
SparseMatrix& 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 Op_component<DesDesComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<DesDesComp> >& 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());
for (int j=0; j<spinvec.size(); j++)
vec[j]=boost::shared_ptr<DesDesComp>(new DesDesComp);
}
// -------------------- CCcomp_ ---------------------------
template<> string Op_component<CreCreComp>::get_op_string() const {
return "CRECRE_COMP";
}
template<> void Op_component<CreCreComp>::build_iterators(SpinBlock& b)
{
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();
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, v_cccc, v_cccd, 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);
for (int i = 0; i < m_op.local_nnz(); ++i)
{
orbs = m_op.unmap_local_index(i);
std::vector<boost::shared_ptr<CreCreComp> >& 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<CreCreComp>(new CreCreComp);
SparseMatrix& 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 Op_component<CreCreComp>::add_local_indices(int i, int j , int k)
{
m_op.add_local_indices(i,j);
std::vector<boost::shared_ptr<CreCreComp> >& 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());
for (int j=0; j<spinvec.size(); j++)
vec[j]=boost::shared_ptr<CreCreComp>(new CreCreComp);
}
// -------------------- Ccdcomp_ ---------------------------
template<> string Op_component<CreCreDesComp>::get_op_string() const {
return "CRECREDES_COMP";
}
template<> void Op_component<CreCreDesComp>::build_iterators(SpinBlock& b)
{
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.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, v_cccc, v_cccd, 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);
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<CreCreDesComp>(new CreCreDesComp);
SparseMatrix& 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> > Op_component<CreCreDesComp>::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 Op_component<CreCreDesComp>::add_local_indices(int i, int j , int k) {};
//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 Op_component<CreDesDesComp>::get_op_string() const {
return "CREDESDES_COMP";
}
template<> void Op_component<CreDesDesComp>::build_iterators(SpinBlock& b)
{
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.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, v_cccc, v_cccd, 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);
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<CreDesDesComp>(new CreDesDesComp);
SparseMatrix& 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]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0]) );
}
}
}
template<> std::vector<std::vector<int> > Op_component<CreDesDesComp>::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 Op_component<CreDesDesComp>::add_local_indices(int i, int j , int k) {};
// -------------------- HAM ---------------------------
template<> string Op_component<Ham>::get_op_string() const {
return "HAM";
}
template<> void Op_component<Ham>::build_iterators(SpinBlock& b)
{
m_op.set_indices();
m_op(0).resize(1);
m_op(0)[0]=boost::shared_ptr<Ham>(new Ham);
m_op(0)[0]->set_orbs() = std::vector<int>();
m_op(0)[0]->set_initialised() = true;
m_op(0)[0]->set_fermion() = false;
if (dmrginp.hamiltonian() == BCS) {
m_op(0)[0]->resize_deltaQuantum(5);
for (int i = 0; i <5; ++i) {
m_op(0)[0]->set_deltaQuantum(i) = SpinQuantum(2*(i-2), SpinSpace(0), IrrepSpace(0) );
}
} else {
m_op(0)[0]->set_deltaQuantum(1, SpinQuantum(0, SpinSpace(0), IrrepSpace(0)));
}
}
template<> std::vector<std::vector<int> > Op_component<Ham>::get_array() const
{
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
return ret_val;
}
template<> void Op_component<Ham>::add_local_indices(int i, int j , int k) {};
// -------------------- Overlap ---------------------------
template<> string Op_component<Overlap>::get_op_string() const {
return "OVERLAP";
}
template<> void Op_component<Overlap>::build_iterators(SpinBlock& b)
{
m_op.set_indices();
m_op(0).resize(1);
m_op(0)[0]=boost::shared_ptr<Overlap>(new Overlap);
m_op(0)[0]->set_orbs() = std::vector<int>();
m_op(0)[0]->set_initialised() = true;
m_op(0)[0]->set_fermion() = false;
m_op(0)[0]->set_deltaQuantum(1, SpinQuantum(0, SpinSpace(0), IrrepSpace(0)));
}
template<> std::vector<std::vector<int> > Op_component<Overlap>::get_array() const
{
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
return ret_val;
}
template<> void Op_component<Overlap>::add_local_indices(int i, int j , int k) {};
// three-index opertors
template<> void Op_component<CreCreDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreCreCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<DesCreDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<DesDesCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<DesCreCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<DesDesDes>::add_local_indices(int i, int j , int k) {};
// four-index opertors
template<> void Op_component<CreCreDesDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesCreDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesDesCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesDesDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreCreCreDes>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreCreDesCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreDesCreCre>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<CreCreCreCre>::add_local_indices(int i, int j , int k) {};
// NPDM
template<> void Op_component<RI3index>::add_local_indices(int i, int j , int k) {};
template<> void Op_component<RI4index>::add_local_indices(int i, int j , int k) {};
// Added by NN, 2016-06-14
template<> void Op_component<CDD_sum>::add_local_indices(int, int, int) { }
template<> void Op_component<CDD_CreDesComp>::add_local_indices(int, int, int) { }
template<> void Op_component<CDD_DesDesComp>::add_local_indices(int, int, int) { }
template<> void Op_component<CCD_sum>::add_local_indices(int, int, int) { }
template<> void Op_component<CCD_CreDesComp>::add_local_indices(int, int, int) { }
template<> void Op_component<CCD_CreCreComp>::add_local_indices(int, int, int) { }
}