void mpsxx::fermionic::generate_qc_operators
(mpsxx::MPO<mpsxx::fermionic::Quantum>& mpos, const btas::DArray<2>& oneint, const btas::DArray<4>& twoint, bool enable_swap_sweep_dir, const std::string& prefix)
{
size_t N = mpos.size();
// check integral size
assert(oneint.shape() == btas::shape(N,N));
assert(twoint.shape() == btas::shape(N,N,N,N));
// left operator indices
boundary_opinfo l_ops(0, N);
// right operator indices
boundary_opinfo s_ops;
// right operator indices
boundary_opinfo r_ops;
std::vector<size_t> l_indxs;
std::vector<size_t> r_indxs;
for(size_t i = N-1; i > 0; --i) r_indxs.push_back(i);
size_t nnz = 0;
for(int i = 0; i < N; ++i) {
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tSITE [ " << std::setw(3) << i << " ] " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
// get boundary operators
s_ops.reset(i); r_ops.reset(i+1, N, enable_swap_sweep_dir);
std::cout << "\t\tL-BLOCK: " << std::setw(3) << l_indxs.size() << " sites ( " << std::setw(6) << l_ops.size() << " ops. ) " << std::endl;
std::cout << "\t\tR-BLOCK: " << std::setw(3) << r_indxs.size() << " sites ( " << std::setw(6) << r_ops.size() << " ops. ) " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
// resize mpo array
std::cout << "\t\tresizing site operator array..." << std::flush;
mpos[i].clear();
bool swap_sweep_dir = (l_ops.direction() != r_ops.direction());
btas::Dshapes l_dshape(l_ops.size(), 0);
btas::Dshapes s_dshape(MpSite<Quantum>::quanta().size(), 1);
btas::Dshapes r_dshape(r_ops.size(), 0);
if(enable_swap_sweep_dir) {
if (swap_sweep_dir)
mpos[i].resize(Quantum::zero(), btas::make_array( l_ops.get_qshape(), MpSite<Quantum>::quanta(),-MpSite<Quantum>::quanta(), r_ops.get_qshape()), btas::make_array(l_dshape, s_dshape, s_dshape, r_dshape), false);
else if(l_ops.direction() == boundary_opinfo::FORWARD)
mpos[i].resize(Quantum::zero(), btas::make_array( l_ops.get_qshape(), MpSite<Quantum>::quanta(),-MpSite<Quantum>::quanta(),-r_ops.get_qshape()), btas::make_array(l_dshape, s_dshape, s_dshape, r_dshape), false);
else
mpos[i].resize(Quantum::zero(), btas::make_array(-l_ops.get_qshape(), MpSite<Quantum>::quanta(),-MpSite<Quantum>::quanta(), r_ops.get_qshape()), btas::make_array(l_dshape, s_dshape, s_dshape, r_dshape), false);
}
else {
mpos[i].resize(Quantum::zero(), btas::make_array( l_ops.get_qshape(), MpSite<Quantum>::quanta(),-MpSite<Quantum>::quanta(),-r_ops.get_qshape()), btas::make_array(l_dshape, s_dshape, s_dshape, r_dshape), false);
}
std::cout << "done" << std::endl;
// 'dot with sys' in Block code
size_t nnz_local = 0;
if(l_ops.direction() == boundary_opinfo::FORWARD) {
std::cout << "\t\tgenerating site operators (fwd)..." << std::flush;
for(auto l = l_ops.begin(); l != l_ops.end(); ++l) {
for(auto s = s_ops.begin(); s != s_ops.end(); ++s) {
// prod. operator O_l*O_s
std::vector<BIT_OPERATOR_TYPE> ls_ops = get_product_ops(l->first, s->first, r_indxs, swap_sweep_dir);
// create operator
for(size_t j = 0; j < ls_ops.size(); ++j) {
auto r = r_ops.find(ls_ops[j]);
if(r != r_ops.end()) {
++nnz_local;
// if(nnz_local % 100 == 0) std::cout << nnz_local / 100 << "..." << std::flush;
// if(nnz_local % 1000 == 0) std::cout << std::endl << "\t\t ..." << std::flush;
// std::cout << "DEBUG[generate_qc_operators]: " << translate(l->first) << " x " << translate(s->first) << " -> " << translate(r->first) << std::endl;
generate_site_operator(mpos[i], l->first, l->second, s->first, r->first, r->second, oneint, twoint);
// std::cout << translate(l->first) << " x " << translate(s->first) << " -> " << translate(r->first) << std::endl;
}
}
}
}
}
// 'dot with env'
else {
std::cout << "\t\tgenerating site operators (bwd)..." << std::flush;
for(auto r = r_ops.begin(); r != r_ops.end(); ++r) {
for(auto s = s_ops.begin(); s != s_ops.end(); ++s) {
// prod. operator O_s*O_r
std::vector<BIT_OPERATOR_TYPE> rs_ops = get_product_ops(r->first, s->first, l_indxs, swap_sweep_dir);
// create operator
for(size_t j = 0; j < rs_ops.size(); ++j) {
auto l = l_ops.find(rs_ops[j]);
if(l != l_ops.end()) {
++nnz_local;
// if(nnz_local % 100 == 0) std::cout << nnz_local / 100 << "..." << std::flush;
// if(nnz_local % 1000 == 0) std::cout << std::endl << "\t\t ..." << std::flush;
// std::cout << "DEBUG[generate_qc_operators]: " << translate(l->first) << " <- " << translate(s->first) << " x " << translate(r->first) << std::endl;
generate_site_operator(mpos[i], l->first, l->second, s->first, r->first, r->second, oneint, twoint);
// std::cout << translate(l->first) << " <- " << translate(s->first) << " x " << translate(r->first) << std::endl;
}
}
}
}
}
nnz += nnz_local;
std::cout << "done ( " << nnz_local << " ops. are generated ) " << std::endl;
std::cout << "\t\tremoving zero contributed terms (fwd)..." << std::flush;
btas::TVector<btas::Dshapes, 4> mpo_dshape = mpos[i].check_net_dshape();
btas::TVector<btas::Dshapes, 4> nz_indices;
for(size_t x = 0; x < mpo_dshape[0].size(); ++x) nz_indices[0].push_back(x);
for(size_t x = 0; x < mpo_dshape[1].size(); ++x) nz_indices[1].push_back(x);
for(size_t x = 0; x < mpo_dshape[2].size(); ++x) nz_indices[2].push_back(x);
for(size_t x = 0; x < mpo_dshape[3].size(); ++x) if(mpo_dshape[3][x] > 0) nz_indices[3].push_back(x);
mpos[i] = mpos[i].subarray(nz_indices);
r_ops.clean(mpo_dshape[3]);
std::cout << "done ( non-zero elements: " << mpos[i].nnz() << " ) " << std::endl;
l_ops = r_ops;
l_indxs.push_back(i); r_indxs.pop_back();
std::cout << "\t\tsaving site operator array..." << std::flush;
save(mpos[i], get_mpofile(prefix, i));
mpos[i].clear();
std::cout << "done" << std::endl;
}
btas::Dshapes r_nz_index(1, 0);
for(int i = N-1; i >= 0; --i) {
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tSITE [ " << std::setw(3) << i << " ] " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
std::cout << "\t\tloading site operator array..." << std::flush;
load(mpos[i], get_mpofile(prefix, i));
std::cout << "done" << std::endl;
std::cout << "\t\tremoving zero contributed terms (bwd)..." << std::flush;
btas::TVector<btas::Dshapes, 4> mpo_dshape = mpos[i].check_net_dshape();
btas::TVector<btas::Dshapes, 4> nz_indices;
for(size_t x = 0; x < mpo_dshape[0].size(); ++x) if(mpo_dshape[0][x] > 0) nz_indices[0].push_back(x);
for(size_t x = 0; x < mpo_dshape[1].size(); ++x) nz_indices[1].push_back(x);
for(size_t x = 0; x < mpo_dshape[2].size(); ++x) nz_indices[2].push_back(x);
nz_indices[3] = r_nz_index;
mpos[i] = mpos[i].subarray(nz_indices);
btas::Dshapes nz_index_save = nz_indices[0];
mpo_dshape = mpos[i].check_net_dshape();
nz_indices[0].clear(); r_nz_index.clear();
for(size_t x = 0; x < mpo_dshape[0].size(); ++x)
if(mpo_dshape[0][x] > 0) {
nz_indices[0].push_back(x);
r_nz_index.push_back(nz_index_save[x]);
}
nz_indices[3].clear();
for(size_t x = 0; x < mpo_dshape[3].size(); ++x) nz_indices[3].push_back(x);
mpos[i] = mpos[i].subarray(nz_indices);
std::cout << "done ( non-zero elements: " << mpos[i].nnz() << " ) " << std::endl;
std::cout << "\t\tsaving site operator array..." << std::flush;
save(mpos[i], get_mpofile(prefix, i));
mpos[i].clear();
std::cout << "done" << std::endl;
}
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tTotal number of operator elements: " << nnz << std::endl;
}
void mpsxx::gen_qc_operators (
const size_t& N,
const double& Ecore,
const btas::TArray<double,2>& oneint,
const btas::TArray<double,4>& twoint,
const std::string& opname,
const std::string& prefix,
const bool& ENABLE_SWAP_SWEEP)
{
// check integral size
assert(oneint.shape() == btas::shape(N,N));
assert(twoint.shape() == btas::shape(N,N,N,N));
// MPO tensor
btas::QSTArray<double,4,fermion> mpo;
// left operator indices
boundary_opinfo l_ops(0,N);
// right operator indices
boundary_opinfo s_ops;
// right operator indices
boundary_opinfo r_ops;
std::vector<size_t> l_indxs;
std::vector<size_t> r_indxs;
for(size_t i = N-1; i > 0; --i) r_indxs.push_back(i);
size_t nnz = 0;
for(int i = 0; i < N; ++i) {
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tSITE [ " << std::setw(3) << i << " ] " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
// get boundary operators
s_ops.reset(i); r_ops.reset(i+1,N,ENABLE_SWAP_SWEEP);
std::cout << "\t\tL-BLOCK: " << std::setw(3) << l_indxs.size() << " sites ( " << std::setw(6) << l_ops.size() << " ops. ) " << std::endl;
std::cout << "\t\tR-BLOCK: " << std::setw(3) << r_indxs.size() << " sites ( " << std::setw(6) << r_ops.size() << " ops. ) " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
// resize mpo array
std::cout << "\t\tresizing site operator array..." << std::flush;
mpo.clear();
bool swap_sweep_dir = ENABLE_SWAP_SWEEP && (l_ops.direction() != r_ops.direction());
btas::Dshapes l_dshape(l_ops.size(),0);
btas::Dshapes s_dshape(MpSite<fermion>::quanta().size(),1);
btas::Dshapes r_dshape(r_ops.size(),0);
if(ENABLE_SWAP_SWEEP) {
if(swap_sweep_dir)
mpo.resize(fermion::zero(),
btas::make_array(l_ops.get_qshape(),MpSite<fermion>::quanta(),-MpSite<fermion>::quanta(),r_ops.get_qshape()),
btas::make_array(l_dshape,s_dshape,s_dshape,r_dshape),false);
else if(l_ops.direction() == boundary_opinfo::FORWARD)
mpo.resize(fermion::zero(),
btas::make_array(l_ops.get_qshape(),MpSite<fermion>::quanta(),-MpSite<fermion>::quanta(),-r_ops.get_qshape()),
btas::make_array(l_dshape,s_dshape,s_dshape,r_dshape),false);
else
mpo.resize(fermion::zero(),
btas::make_array(-l_ops.get_qshape(),MpSite<fermion>::quanta(),-MpSite<fermion>::quanta(),r_ops.get_qshape()),
btas::make_array(l_dshape,s_dshape,s_dshape,r_dshape),false);
}
else {
mpo.resize(fermion::zero(),
btas::make_array(l_ops.get_qshape(),MpSite<fermion>::quanta(),-MpSite<fermion>::quanta(),-r_ops.get_qshape()),
btas::make_array(l_dshape,s_dshape,s_dshape,r_dshape),false);
}
std::cout << "done" << std::endl;
// std::cout << "DEBUG :: l_ops " << std::endl << l_ops << std::endl;
// std::cout << "DEBUG :: s_ops " << std::endl << s_ops << std::endl;
// std::cout << "DEBUG :: r_ops " << std::endl << r_ops << std::endl;
// 'dot with sys' in Block code
size_t nnz_local = 0;
if(l_ops.direction() == boundary_opinfo::FORWARD) {
std::cout << "\t\tgenerating site operators (fwd)..." << std::flush;
for(auto l = l_ops.begin(); l != l_ops.end(); ++l) {
for(auto s = s_ops.begin(); s != s_ops.end(); ++s) {
// prod. operator O_l*O_s
std::vector<mpogen::BIT_OPERATOR_TYPE> ls_ops = mpogen::get_product_ops(l->first,s->first,r_indxs,swap_sweep_dir);
// create operator
for(size_t j = 0; j < ls_ops.size(); ++j) {
auto r = r_ops.find(ls_ops[j]);
if(r != r_ops.end()) {
++nnz_local;
gen_site_operator(mpo,l->first,l->second,s->first,r->first,r->second,Ecore,oneint,twoint);
}
}
}
}
}
// 'dot with env'
else {
std::cout << "\t\tgenerating site operators (bwd)..." << std::flush;
for(auto r = r_ops.begin(); r != r_ops.end(); ++r) {
for(auto s = s_ops.begin(); s != s_ops.end(); ++s) {
// prod. operator O_s*O_r
std::vector<mpogen::BIT_OPERATOR_TYPE> rs_ops = mpogen::get_product_ops(r->first,s->first,l_indxs,swap_sweep_dir);
// create operator
for(size_t j = 0; j < rs_ops.size(); ++j) {
auto l = l_ops.find(rs_ops[j]);
if(l != l_ops.end()) {
++nnz_local;
gen_site_operator(mpo,l->first,l->second,s->first,r->first,r->second,Ecore,oneint,twoint);
}
}
}
}
}
nnz += nnz_local;
std::cout << "done ( " << nnz_local << " ops. are generated ) " << std::endl;
std::cout << "\t\tremoving zero contributed terms (fwd)..." << std::flush;
btas::TVector<btas::Dshapes,4> mpo_dshape = mpo.check_net_dshape();
btas::TVector<btas::Dshapes,4> nz_indices;
for(size_t x = 0; x < mpo_dshape[0].size(); ++x) nz_indices[0].push_back(x);
for(size_t x = 0; x < mpo_dshape[1].size(); ++x) nz_indices[1].push_back(x);
for(size_t x = 0; x < mpo_dshape[2].size(); ++x) nz_indices[2].push_back(x);
for(size_t x = 0; x < mpo_dshape[3].size(); ++x) if(mpo_dshape[3][x] > 0) nz_indices[3].push_back(x);
mpo = mpo.subarray(nz_indices);
r_ops.clean(mpo_dshape[3]);
std::cout << "done ( non-zero elements: " << mpo.nnz() << " ) " << std::endl;
l_ops = r_ops;
l_indxs.push_back(i); r_indxs.pop_back();
std::cout << "\t\tsaving site operator array..." << std::flush;
save(mpo,getfile(opname,prefix,i));
mpo.clear();
std::cout << "done" << std::endl;
}
btas::Dshapes r_nz_index(1,0);
for(int i = N-1; i >= 0; --i) {
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tSITE [ " << std::setw(3) << i << " ] " << std::endl;
std::cout << "\t----------------------------------------------------------------------------------------------------" << std::endl;
std::cout << "\t\tloading site operator array..." << std::flush;
load(mpo,getfile(opname,prefix,i));
std::cout << "done" << std::endl;
std::cout << "\t\tremoving zero contributed terms (bwd)..." << std::flush;
btas::TVector<btas::Dshapes,4> mpo_dshape = mpo.check_net_dshape();
btas::TVector<btas::Dshapes,4> nz_indices;
for(size_t x = 0; x < mpo_dshape[0].size(); ++x) if(mpo_dshape[0][x] > 0) nz_indices[0].push_back(x);
for(size_t x = 0; x < mpo_dshape[1].size(); ++x) nz_indices[1].push_back(x);
for(size_t x = 0; x < mpo_dshape[2].size(); ++x) nz_indices[2].push_back(x);
nz_indices[3] = r_nz_index;
mpo = mpo.subarray(nz_indices);
btas::Dshapes nz_index_save = nz_indices[0];
mpo_dshape = mpo.check_net_dshape();
nz_indices[0].clear(); r_nz_index.clear();
for(size_t x = 0; x < mpo_dshape[0].size(); ++x)
if(mpo_dshape[0][x] > 0) {
nz_indices[0].push_back(x);
r_nz_index.push_back(nz_index_save[x]);
}
nz_indices[3].clear();
for(size_t x = 0; x < mpo_dshape[3].size(); ++x) nz_indices[3].push_back(x);
mpo = mpo.subarray(nz_indices);
size_t ldim = std::accumulate(mpo_dshape[0].begin(),mpo_dshape[0].end(),0);
size_t rdim = std::accumulate(mpo_dshape[3].begin(),mpo_dshape[3].end(),0);
std::cout << "done" << std::endl;
std::cout << "\t\tL::" << std::setw(6) << ldim << ", R::" << std::setw(6) << rdim << " ( elements: " << mpo.nnz() << " ) " << std::endl;
std::cout << "\t\tsaving site operator array..." << std::flush;
save(mpo,getfile(opname,prefix,i));
mpo.clear();
std::cout << "done" << std::endl;
}
std::cout << "\t====================================================================================================" << std::endl;
std::cout << "\t\tTotal number of operator elements: " << nnz << std::endl;
}