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();
vector< int > screened_cdd_ix = (dmrginp.hamiltonian() == BCS) ?
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1, *b.get_twoInt(), v_cc, v_cccc, v_cccd, screen_tol) :
screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1, *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;
//op.set_deltaQuantum() = SpinQuantum(1, SpinOf(orbs[0]), SymmetryOfSpatialOrb(orbs[0]) );
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<> 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;
op.set_deltaQuantum(1, spinvec[j]);
}
}
}
void do_4index_2_2_tensor_products( bool forwards, const opTypes& optype, const opTypes& rhsType, const opTypes& lhsType,
SpinBlock& big, SpinBlock* rhsBlock, SpinBlock* lhsBlock, std::ofstream& ofs,
const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo )
{
Op_component_base& rhs_array = rhsBlock->get_op_array(rhsType);
Op_component_base& lhs_array = lhsBlock->get_op_array(lhsType);
assert ( (rhs_array.get_size() == 1) || (lhs_array.get_size() == 1) );
// Loop over all rhs operator indices //FIXME copy or reference?
std::vector<boost::shared_ptr<SparseMatrix> > rhs_ops;
for (int iidx = 0; iidx < rhs_array.get_size(); ++iidx) {
rhs_ops = rhs_array.get_local_element(iidx);
// Loop over all lhs operator indices
std::vector<boost::shared_ptr<SparseMatrix> > lhs_ops;
for (int idx = 0; idx < lhs_array.get_size(); ++idx) {
lhs_ops = lhs_array.get_local_element(idx);
int i = rhs_ops[0]->get_orbs()[0]; int j = rhs_ops[0]->get_orbs()[1];
int k = lhs_ops[0]->get_orbs()[0]; int l = lhs_ops[0]->get_orbs()[1];
// In parallel calculations not all operators are built on each proc
if ( ! big.get_op_array(optype).has_local_index(i,j,k,l) ) continue;
//pout << "p" << mpigetrank() << "; i,j,k,l = " << i << "," << j << "," << k << "," << l << endl;
std::vector<boost::shared_ptr<SparseMatrix> > vec = big.get_op_array(optype).get_element(i,j,k,l);
// Loop over rhs spin-op components
for (int jjdx=0; jjdx < rhs_ops.size(); jjdx++) {
boost::shared_ptr<SparseMatrix>& rhs_op = rhs_ops[jjdx];
assert( rhs_op->get_built() );
const SpinQuantum& spin_12 = rhs_op->get_deltaQuantum(0);
// Loop over lhs spin-op components
for (int jdx=0; jdx < lhs_ops.size(); jdx++) {
boost::shared_ptr<SparseMatrix>& lhs_op = lhs_ops[jdx];
assert( lhs_op->get_built() );
std::string build_12 = rhs_op->get_build_pattern();
std::string build_34 = lhs_op->get_build_pattern();
std::string build_pattern = "(" + build_12 + build_34 + ")";
const SpinQuantum& spin_34 = lhs_op->get_deltaQuantum(0);
// Allocate and build new operator
for (int sx=0; sx < vec.size(); sx++) {
boost::shared_ptr<SparseMatrix>& op = vec[sx];
std::vector<SpinQuantum> s1 = { op->get_quantum_ladder().at(build_pattern).at(0), op->get_quantum_ladder().at(build_pattern).at(1) };
std::vector<SpinQuantum> s2 = { spin_12, spin_34 };
// Select relevant spin components
if ( s1 == s2 ) {
finish_tensor_product( big, rhsBlock, *rhs_op, *lhs_op, *op, forwards, build_pattern );
// Renormalise operator
op->renormalise_transform( rotateMatrix, stateinfo );
}
}
}
}
// Store spin-batch on disk
if ( ! dmrginp.do_npdm_in_core() ) store_ops_on_disk( ofs, vec );
}
}
}
void SpinAdapted::InitBlocks::InitNewSystemBlock(SpinBlock &system, SpinBlock &systemDot, SpinBlock &newSystem, int leftState, int rightState, const int& sys_add, const bool &direct, int integralIndex, const Storagetype &storage, bool haveNormops, bool haveCompops, int constraint)
{
newSystem.set_integralIndex() = integralIndex;
newSystem.default_op_components(direct, system, systemDot, haveNormops, haveCompops, leftState==rightState);
newSystem.setstoragetype(storage);
newSystem.BuildSumBlock (constraint, system, systemDot);
p2out << "\t\t\t NewSystem block " << endl << newSystem << endl;
newSystem.printOperatorSummary();
}
void SpinAdapted::InitBlocks::InitNewSystemBlock(SpinBlock &system, SpinBlock &systemDot, SpinBlock &newSystem, int leftState, int rightState, const int& sys_add, const bool &direct, int integralIndex, const Storagetype &storage, bool haveNormops, bool haveCompops, int constraint, const std::vector<SpinQuantum>& braquanta, const std::vector<SpinQuantum>& ketquanta)
{
newSystem.set_integralIndex() = integralIndex;
newSystem.default_op_components(direct, system, systemDot, haveNormops, haveCompops, leftState==rightState);
newSystem.setstoragetype(storage);
newSystem.BuildSumBlock (constraint, system, systemDot,braquanta,ketquanta);
if (dmrginp.outputlevel() > 0) {
pout << "\t\t\t NewSystem block " << endl << newSystem << endl;
newSystem.printOperatorSummary();
}
}
void finish_tensor_trace( SpinBlock& b, SpinBlock* sysdot, SparseMatrix& sysdot_op, SparseMatrix& op, std::string& build_pattern )
{
// Build and store new operator
assert( ! op.get_built() );
op.set_built() = true;
op.set_build_pattern() = build_pattern;
//FIXME magic number 2
op.set_deltaQuantum(1, op.get_quantum_ladder().at( build_pattern ).at(2) );
op.allocate(b.get_stateInfo());
SpinAdapted::operatorfunctions::TensorTrace(sysdot, sysdot_op, &b, &(b.get_stateInfo()), op);
}
void do_4index_tensor_trace( const opTypes& optype, SpinBlock& big, SpinBlock* sysdot, std::ofstream& ofs,
const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo )
{
// Get pointer to sparse operator array
Op_component_base& sysdot_array = sysdot->get_op_array(optype);
// Open filesystem if necessary
std::ifstream ifs;
if ( (! dmrginp.do_npdm_in_core()) && sysdot->size() > 1 ) ifs.open( sysdot_array.get_filename().c_str(), std::ios::binary );
//FIXME need reference? don't want to copy?
// Loop over all operator indices
std::vector<boost::shared_ptr<SparseMatrix> > sysdot_ops;
for (int idx = 0; idx < sysdot_array.get_size(); ++idx) {
if ( dmrginp.do_npdm_in_core() || sysdot->size() <= 1)
sysdot_ops = sysdot_array.get_local_element(idx);
else
//FIXME size
sysdot_ops = get_ops_from_disk( ifs, sysdot_array.get_local_element(0).size() );
// Loop over spin-op components
int i = sysdot_ops[0]->get_orbs()[0]; int j = sysdot_ops[0]->get_orbs()[1];
int k = sysdot_ops[0]->get_orbs()[2]; int l = sysdot_ops[0]->get_orbs()[3];
// In parallel calculations not all operators are built on each proc
if ( ! big.get_op_array(optype).has_local_index(i,j,k,l) ) continue;
//pout << "p" << mpigetrank() << "; i,j,k,l = " << i << "," << j << "," << k << "," << l << endl;
std::vector<boost::shared_ptr<SparseMatrix> > new_ops = big.get_op_array(optype).get_element(i,j,k,l);
for (int jdx=0; jdx < sysdot_ops.size(); jdx++) {
boost::shared_ptr<SparseMatrix>& sysdot_op = sysdot_ops[jdx];
assert( sysdot_op->get_built() );
std::string build_pattern = sysdot_op->get_build_pattern();
// Allocate and build new operator
for (int sx=0; sx < new_ops.size(); sx++) {
boost::shared_ptr<SparseMatrix>& op = new_ops[sx];
std::vector<SpinQuantum> s1 = sysdot_op->get_quantum_ladder().at(build_pattern);
std::vector<SpinQuantum> s2 = op->get_quantum_ladder().at(build_pattern);
// Store spin component in correct location
if ( s1 == s2 ) {
finish_tensor_trace( big, sysdot, *sysdot_op, *op, build_pattern );
// Renormalise operator
op->renormalise_transform( rotateMatrix, stateinfo );
}
}
}
// Store spin-batch on disk
if ( ! dmrginp.do_npdm_in_core() ) store_ops_on_disk( ofs, new_ops );
}
// Close filesystem if necessary
if ( ifs.is_open() ) ifs.close();
}
void SpinBlock::store (bool forward, const vector<int>& sites, SpinBlock& b, int left, int right, char *name)
{
Timer disktimer;
std::string file;
if(dmrginp.spinAdapted()) {
if (forward)
file = str(boost::format("%s%s%d%s%d%s%d%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-forward-"% sites[0] % "-" % sites[sites.size()-1] % "." % left % "." % right % "." %b.integralIndex % "." % mpigetrank() % ".tmp" );
else
file = str(boost::format("%s%s%d%s%d%s%d%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-backward-"% sites[0] % "-" % sites[sites.size()-1] % "." % left % "." % right % "." %b.integralIndex % "." % mpigetrank() % ".tmp" );
}
else {
if (forward)
file = str(boost::format("%s%s%d%s%d%s%d%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-forward-"% (sites[0]/2) % "-" % (sites[sites.size()-1]/2) % "." % left % "." % right % "." %b.integralIndex % "." % mpigetrank() % ".tmp" );
else
file = str(boost::format("%s%s%d%s%d%s%d%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-backward-"% (sites[0]/2) % "-" % (sites[sites.size()-1]/2) % "." % left % "." % right % "." %b.integralIndex % "." % mpigetrank() % ".tmp" );
}
p1out << "\t\t\t Saving block file :: " << file << endl;
std::ofstream ofs(file.c_str(), std::ios::binary);
int lstate = left;
int rstate = right;
if (mpigetrank()==0) {
StateInfo::store(forward, sites, b.braStateInfo, lstate);
StateInfo::store(forward, sites, b.ketStateInfo, rstate);
}
b.Save (ofs);
ofs.close();
//p1out << "\t\t\t block save disk time " << disktimer.elapsedwalltime() << " " << disktimer.elapsedcputime() << endl;
}
double SweepOnepdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize)
{
SpinBlock system;
const int nroots = dmrginp.nroots();
std::vector<double> finalEnergy(nroots,0.);
std::vector<double> finalEnergy_spins(nroots,0.);
double finalError = 0.;
Matrix onepdm(2*dmrginp.last_site(), 2*dmrginp.last_site());onepdm=0.0;
for (int i=0; i<nroots; i++)
for (int j=0; j<=i; j++)
save_onepdm_binary(onepdm, i ,j);
sweepParams.set_sweep_parameters();
// a new renormalisation sweep routine
pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
pout << "\t\t\t ============================================================================ " << endl;
InitBlocks::InitStartingBlock (system,forward, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp);
sweepParams.set_block_iter() = 0;
pout << "\t\t\t Starting block is :: " << endl << system << endl;
SpinBlock::store (forward, system.get_sites(), system); // if restart, just restoring an existing block --
sweepParams.savestate(forward, system.get_sites().size());
bool dot_with_sys = true;
sweepParams.set_guesstype() = TRANSPOSE;
SpinBlock newSystem;
BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys);
pout.precision(12);
pout << "\t\t\t The lowest sweep energy : "<< sweepParams.get_lowest_energy()[0]+dmrginp.get_coreenergy()<<endl;
pout << "\t\t\t ============================================================================ " << endl;
for (int i=0; i<nroots; i++)
for (int j=0; j<=i; j++) {
load_onepdm_binary(onepdm, i ,j);
accumulate_onepdm(onepdm);
save_onepdm_spatial_text(onepdm, i ,j);
save_onepdm_text(onepdm, i ,j);
save_onepdm_spatial_binary(onepdm, i ,j);
}
return sweepParams.get_lowest_energy()[0];
}
void build_3index_ops( const opTypes& optype, SpinBlock& big,
const opTypes& lhsType1, const opTypes& lhsType2,
const opTypes& rhsType1, const opTypes& rhsType2,
const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo )
{
// 3-index output file
//pout << "build_3index_op, ofs =" << big.get_op_array(optype).get_filename() << endl;
std::ofstream ofs;
if ( ! dmrginp.do_npdm_in_core() ) ofs.open( big.get_op_array(optype).get_filename().c_str(), std::ios::binary );
SpinBlock* sysBlock = big.get_leftBlock();
SpinBlock* dotBlock = big.get_rightBlock();
// All 3 orbitals on sys or dot block
do_3index_tensor_trace( optype, big, sysBlock, ofs, rotateMatrix, stateinfo );
do_3index_tensor_trace( optype, big, dotBlock, ofs, rotateMatrix, stateinfo );
bool forwards = ! ( sysBlock->get_sites().at(0) > dotBlock->get_sites().at(0) );
// 2,1 partitioning
if ( forwards ) {
do_3index_1_2_tensor_products( forwards, optype, lhsType1, rhsType2, big, dotBlock, sysBlock, ofs, rotateMatrix, stateinfo );
do_3index_2_1_tensor_products( forwards, optype, lhsType2, rhsType1, big, dotBlock, sysBlock, ofs, rotateMatrix, stateinfo );
} else {
do_3index_1_2_tensor_products( forwards, optype, lhsType1, rhsType2, big, sysBlock, dotBlock, ofs, rotateMatrix, stateinfo );
do_3index_2_1_tensor_products( forwards, optype, lhsType2, rhsType1, big, sysBlock, dotBlock, ofs, rotateMatrix, stateinfo );
}
if ( ofs.is_open() ) ofs.close();
}
double SparseMatrix::memoryUsed(const SpinBlock& b)
{
StateInfo stateinfo = b.get_stateInfo();
double memory = 0.0;
for (int i=0; i < stateinfo.quanta.size(); i++)
for (int j=0; j<stateinfo.quanta.size(); j++)
if (allowedQuantaMatrix(i,j) ) {
memory += 8.0*operatorMatrix(i,j).Storage();
}
return memory;
}
//-------------------------------------------------------------------------------------------------------------------------------------------------------------
// (Cre,Cre,Cre,Cre)
//-------------------------------------------------------------------------------------------------------------------------------------------------------------
void SpinAdapted::CreCreCreCre::build(const SpinBlock& b) {
dmrginp.makeopsT -> start();
built = true;
allocate(b.get_braStateInfo(), b.get_ketStateInfo());
const int i = get_orbs()[0];
const int j = get_orbs()[1];
const int k = get_orbs()[2];
const int l = get_orbs()[3];
SpinBlock* leftBlock = b.get_leftBlock();
SpinBlock* rightBlock = b.get_rightBlock();
if (leftBlock->get_op_array(CRE_CRE_CRE_CRE).has(i,j,k,l))
{
const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE_CRE_CRE_CRE, quantum_ladder, i,j,k,l);
if (rightBlock->get_sites().size() == 0)
SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this);
dmrginp.makeopsT -> stop();
return;
}
assert(false && "Only build CRECRECRECRE in the starting block when spin-embeding is used");
}
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)
const double screen_tol = dmrginp.oneindex_screen_tol();
std::vector<int> screened_d_ix = screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1, *b.get_twoInt(), screen_tol);
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<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) };
}
}
/*
void SpinAdapted::operatorfunctions::TensorMultiply(const SpinBlock *ablock, const Baseoperator<Matrix>& a, const Baseoperator<Matrix>& b, const SpinBlock *cblock, Wavefunction& c, Wavefunction& v, const SpinQuantum opQ, double scale)
{
// can be used for situation with different bra and ket
const int leftBraOpSz = cblock->get_leftBlock()->get_braStateInfo().quanta.size ();
const int leftKetOpSz = cblock->get_leftBlock()->get_ketStateInfo().quanta.size ();
const int rightBraOpSz = cblock->get_rightBlock()->get_braStateInfo().quanta.size ();
const int rightKetOpSz = cblock->get_rightBlock()->get_ketStateInfo().quanta.size ();
const StateInfo* lbraS = cblock->get_braStateInfo().leftStateInfo, *rbraS = cblock->get_braStateInfo().rightStateInfo;
const StateInfo* lketS = cblock->get_ketStateInfo().leftStateInfo, *rketS = cblock->get_ketStateInfo().rightStateInfo;
const char conjC = (cblock->get_leftBlock() == ablock) ? 'n' : 't';
const Baseoperator<Matrix>& leftOp = (conjC == 'n') ? a : b; // an ugly hack to support the release memory optimisation
const Baseoperator<Matrix>& rightOp = (conjC == 'n') ? b : a;
const char leftConj = (conjC == 'n') ? a.conjugacy() : b.conjugacy();
const char rightConj = (conjC == 'n') ? b.conjugacy() : a.conjugacy();
Wavefunction u;
u.resize(leftBraOpSz*leftKetOpSz, rightKetOpSz);
int totalmem =0;
{
for (int lQrQPrime = 0; lQrQPrime<leftBraOpSz*rightKetOpSz; ++lQrQPrime)
{
int rQPrime = lQrQPrime%rightKetOpSz, lQ = lQrQPrime/rightKetOpSz;
for (int lQPrime = 0; lQPrime < leftKetOpSz; lQPrime++)
if (leftOp.allowed(lQ, lQPrime) && c.allowed(lQPrime, rQPrime))
{
int lindex = lQ*leftKetOpSz+lQPrime;
u.allowed(lindex, rQPrime) = true;
u(lindex,rQPrime).ReSize(lbraS->getquantastates(lQ), rketS->getquantastates(rQPrime));
double factor = leftOp.get_scaling(lbraS->quanta[lQ], lketS->quanta[lQPrime]);
MatrixMultiply (leftOp.operator_element(lQ, lQPrime), leftConj, c.operator_element(lQPrime, rQPrime), 'n',
u.operator_element(lindex, rQPrime), factor, 0.);
}
}
}
pout << "after first step in tensormultiply"<<endl;
mcheck("before davidson but after all blocks are built");
{
for (int lQrQ = 0; lQrQ<leftBraOpSz*rightBraOpSz; ++lQrQ)
{
int rQ = lQrQ%rightBraOpSz, lQ=lQrQ/rightBraOpSz;
if (v.allowed(lQ, rQ))
for (int rQPrime = 0; rQPrime < rightKetOpSz; rQPrime++)
if (rightOp.allowed(rQ, rQPrime))
for (int lQPrime = 0; lQPrime < leftKetOpSz; lQPrime++)
if (leftOp.allowed(lQ, lQPrime) && u.allowed(lQ*leftKetOpSz+lQPrime, rQPrime))
{
int lindex = lQ*leftKetOpSz+lQPrime;
double factor = scale;
factor *= dmrginp.get_ninej()(lketS->quanta[lQPrime].get_s().getirrep(), rketS->quanta[rQPrime].get_s().getirrep() , c.get_deltaQuantum(0).get_s().getirrep(),
leftOp.get_spin().getirrep(), rightOp.get_spin().getirrep(), opQ.get_s().getirrep(),
lbraS->quanta[lQ].get_s().getirrep(), rbraS->quanta[rQ].get_s().getirrep() , v.get_deltaQuantum(0).get_s().getirrep());
factor *= Symmetry::spatial_ninej(lketS->quanta[lQPrime].get_symm().getirrep() , rketS->quanta[rQPrime].get_symm().getirrep(), c.get_symm().getirrep(),
leftOp.get_symm().getirrep(), rightOp.get_symm().getirrep(), opQ.get_symm().getirrep(),
lbraS->quanta[lQ].get_symm().getirrep() , rbraS->quanta[rQ].get_symm().getirrep(), v.get_symm().getirrep());
int parity = rightOp.get_fermion() && IsFermion(lketS->quanta[lQPrime]) ? -1 : 1;
factor *= rightOp.get_scaling(rbraS->quanta[rQ], rketS->quanta[rQPrime]);
MatrixMultiply (u.operator_element(lindex, rQPrime), 'n',
rightOp(rQ, rQPrime), TransposeOf(rightOp.conjugacy()), v.operator_element(lQ, rQ), factor*parity);
}
}
}
}
*/
void SpinAdapted::operatorfunctions::OperatorScaleAdd(double scaleV, const SpinBlock& b, const Baseoperator<Matrix>& op1, Baseoperator<Matrix>& op2)
{
const StateInfo& s = b.get_stateInfo();
for (int lQ = 0; lQ< op2.nrows(); lQ++)
for (int rQ = 0; rQ<op2.ncols(); rQ++)
if (op2.allowed(lQ, rQ) && op1.allowed(lQ,rQ))
{
double factor = op1.get_scaling(s.quanta[lQ], s.quanta[rQ]);
if (op1.conjugacy() == 't')
MatrixScaleAdd(scaleV*factor, op1.operator_element(lQ,rQ).t(), op2.operator_element(lQ,rQ));
else
MatrixScaleAdd(scaleV*factor, op1.operator_element(lQ,rQ), op2.operator_element(lQ,rQ));
}
}
void SpinAdapted::InitBlocks::InitBigBlock(SpinBlock &leftBlock, SpinBlock &rightBlock, SpinBlock &big, const std::vector<SpinQuantum>& braquanta, const std::vector<SpinQuantum>& ketquanta)
{
//set big block components
big.set_integralIndex() = leftBlock.get_integralIndex();
big.nonactive_orb() = leftBlock.nonactive_orb();
big.set_big_components();
// build the big block
if (dmrginp.hamiltonian() == BCS) {
if(braquanta.size()!=0)
big.BuildSumBlock(SPIN_NUMBER_CONSTRAINT, leftBlock, rightBlock,braquanta,ketquanta);
else
big.BuildSumBlock(SPIN_NUMBER_CONSTRAINT, leftBlock, rightBlock);
} else {
if(braquanta.size()!=0)
big.BuildSumBlock(PARTICLE_SPIN_NUMBER_CONSTRAINT, leftBlock, rightBlock,braquanta,ketquanta);
else
big.BuildSumBlock(PARTICLE_SPIN_NUMBER_CONSTRAINT, leftBlock, rightBlock);
}
}
void SparseMatrix::buildUsingCsf(const SpinBlock& b, vector< vector<Csf> >& ladders, std::vector< Csf >& s)
{
StateInfo stateinfo = b.get_stateInfo();
built = true;
allocate(stateinfo);
for (int i=0; i < stateinfo.quanta.size(); i++)
for (int j=0; j<stateinfo.quanta.size(); j++)
if (allowedQuantaMatrix(i,j) )
for (int jq =stateinfo.unBlockedIndex[j]; jq < stateinfo.unBlockedIndex[j]+stateinfo.quantaStates[j]; jq++)
{
for (int iq =stateinfo.unBlockedIndex[i]; iq < stateinfo.unBlockedIndex[i]+stateinfo.quantaStates[i]; iq++)
operatorMatrix(i,j)(iq-stateinfo.unBlockedIndex[i]+1, jq-stateinfo.unBlockedIndex[j]+1) = redMatrixElement(s[iq], ladders[jq], &b);
}
}
void finish_tensor_product( SpinBlock& b, SpinBlock* sysdot,
const SparseMatrix& sysdot_op1, const SparseMatrix& sysdot_op2, SparseMatrix& op,
bool include_parity, std::string& build_pattern )
{
// Build and store new operator
assert( ! op.get_built() );
op.set_built() = true;
op.set_build_pattern() = build_pattern;
op.set_deltaQuantum(1, op.get_quantum_ladder().at( build_pattern ).at(2) );
op.allocate(b.get_stateInfo());
// Do tensor product
double parity = 1.0;
if ( include_parity ) parity = getCommuteParity( sysdot_op1.get_deltaQuantum(0), sysdot_op2.get_deltaQuantum(0), op.get_deltaQuantum(0) );
SpinAdapted::operatorfunctions::TensorProduct(sysdot, sysdot_op1, sysdot_op2, &b, &(b.get_stateInfo()), op, parity);
}
void SpinBlock::store (bool forward, const vector<int>& sites, SpinBlock& b)
{
Timer disktimer;
std::string file;
if (forward)
file = str(boost::format("%s%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-forward-"% sites[0] % "-" % sites[sites.size()-1] % "." % mpigetrank() % ".tmp" );
else
file = str(boost::format("%s%s%d%s%d%s%d%s") % dmrginp.save_prefix() % "/SpinBlock-backward-"% sites[0] % "-" % sites[sites.size()-1] % "." % mpigetrank() % ".tmp" );
if (dmrginp.outputlevel() > 0)
pout << "\t\t\t Saving block file :: " << file << endl;
std::ofstream ofs(file.c_str(), std::ios::binary);
b.Save (ofs);
ofs.close();
//pout << "\t\t\t block save disk time " << disktimer.elapsedwalltime() << " " << disktimer.elapsedcputime() << endl;
}
void SparseMatrix::allocate(const SpinBlock& b)
{
allocate(b.get_stateInfo());
}
void SpinAdapted::InitBlocks::InitNewEnvironmentBlock(SpinBlock &environment, SpinBlock& environmentDot, SpinBlock &newEnvironment,
const SpinBlock &system, SpinBlock &systemDot, int leftState, int rightState,
const int &sys_add, const int &env_add, const bool &forward, const bool &direct,
const bool &onedot, const bool &nexact, const bool &useSlater, int integralIndex,
bool haveNormops, bool haveCompops, const bool& dot_with_sys, int constraint, const std::vector<SpinQuantum>& braquanta, const std::vector<SpinQuantum>& ketquanta) {
// now initialise environment Dot
int systemDotStart, systemDotEnd, environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
int systemDotSize = sys_add - 1;
int environmentDotSize = env_add - 1;
if (forward) {
systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
systemDotEnd = systemDotStart + systemDotSize;
environmentDotStart = systemDotEnd + 1;
environmentDotEnd = environmentDotStart + environmentDotSize;
environmentStart = environmentDotEnd + 1;
environmentEnd = dmrginp.spinAdapted() ? dmrginp.last_site() - 1 : dmrginp.last_site()/2 - 1;
} else {
systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
systemDotEnd = systemDotStart - systemDotSize;
environmentDotStart = systemDotEnd - 1;
environmentDotEnd = environmentDotStart - environmentDotSize;
environmentStart = environmentDotEnd - 1;
environmentEnd = 0;
}
std::vector<int> environmentSites;
environmentSites.resize(abs(environmentEnd - environmentStart) + 1);
for (int i = 0; i < abs(environmentEnd - environmentStart) + 1; ++i) *(environmentSites.begin () + i) = min(environmentStart,environmentEnd) + i;
// now initialise environment
if (useSlater) { // for FCI
StateInfo system_stateinfo = system.get_stateInfo();
StateInfo sysdot_stateinfo = systemDot.get_stateInfo();
StateInfo tmp;
TensorProduct (system_stateinfo, sysdot_stateinfo, tmp, NO_PARTICLE_SPIN_NUMBER_CONSTRAINT);
// tmp has the system+dot quantum numbers
tmp.CollectQuanta ();
// exact environment
if (dmrginp.do_fci() || environmentSites.size() == nexact) {
if ((!dot_with_sys && onedot) || !onedot) { // environment has dot
environment.set_integralIndex() = integralIndex;
environment.default_op_components(!forward, leftState==rightState);
environment.setstoragetype(DISTRIBUTED_STORAGE);
environment.BuildTensorProductBlock(environmentSites); // exact block
SpinBlock::store (true, environmentSites, environment, leftState, rightState);
}
else { // environment has no dot, so newEnv = Env
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.default_op_components(!forward, leftState==rightState);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildTensorProductBlock(environmentSites);
SpinBlock::store (true, environmentSites, newEnvironment, leftState, rightState);
}
} else if (dmrginp.warmup() == LOCAL2 || dmrginp.warmup() == LOCAL3 || dmrginp.warmup() == LOCAL4) {
int nactiveSites, ncoreSites;
if (dmrginp.warmup() == LOCAL2) {
nactiveSites = 1;
} else if (dmrginp.warmup() == LOCAL3) {
nactiveSites = 2;
} else if (dmrginp.warmup() == LOCAL4) {
nactiveSites = 3;
}
if (dot_with_sys && onedot) {
nactiveSites += 1;
}
if (nactiveSites > environmentSites.size()) {
nactiveSites = environmentSites.size();
}
ncoreSites = environmentSites.size() - nactiveSites;
// figure out what sites are in the active and core sites
int environmentActiveEnd = forward ? environmentStart + nactiveSites - 1 : environmentStart - nactiveSites + 1;
int environmentCoreStart = forward ? environmentActiveEnd + 1 : environmentActiveEnd - 1;
std::vector<int> activeSites(nactiveSites), coreSites(ncoreSites);
for (int i = 0; i < nactiveSites; ++i) {
activeSites[i] = min(environmentStart,environmentActiveEnd) + i;
}
for (int i = 0; i < ncoreSites; ++i) {
coreSites[i] = min(environmentCoreStart,environmentEnd) + i;
}
SpinBlock environmentActive, environmentCore;
environmentActive.nonactive_orb() = system.nonactive_orb();
environmentCore.nonactive_orb() = system.nonactive_orb();
if (coreSites.size() > 0) {
environmentActive.set_integralIndex() = integralIndex;
environmentCore.set_integralIndex() = integralIndex;
environmentActive.default_op_components(!forward, leftState==rightState);
environmentActive.setstoragetype(DISTRIBUTED_STORAGE);
environmentCore.default_op_components(!forward, leftState==rightState);
environmentCore.setstoragetype(DISTRIBUTED_STORAGE);
environmentActive.BuildTensorProductBlock(activeSites);
environmentCore.BuildSingleSlaterBlock(coreSites);
dmrginp.datatransfer -> start();
environmentCore.addAdditionalCompOps();
environmentActive.addAdditionalCompOps();
dmrginp.datatransfer -> stop();
if ((!dot_with_sys && onedot) || !onedot) {
environment.set_integralIndex() = integralIndex;
environment.default_op_components(!forward, leftState == rightState);
environment.setstoragetype(DISTRIBUTED_STORAGE);
environment.BuildSumBlock(constraint, environmentCore, environmentActive,braquanta,ketquanta);
} else {
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.default_op_components(direct, environmentCore, environmentActive, haveNormops, haveCompops, leftState == rightState);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildSumBlock(constraint, environmentCore, environmentActive,braquanta,ketquanta);
if (dmrginp.outputlevel() > 0) {
pout << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl;
newEnvironment.printOperatorSummary();
}
}
} else { // no core
if ((!dot_with_sys && onedot) || !onedot) {
environment.set_integralIndex() = integralIndex;
environment.default_op_components(!forward, leftState==rightState);
environment.setstoragetype(DISTRIBUTED_STORAGE);
environment.BuildTensorProductBlock(environmentSites); // exact block
} else {
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.default_op_components(!forward, leftState==rightState);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildTensorProductBlock(environmentSites);
}
}
} else { //used for warmup guess environemnt
std::vector<SpinQuantum> quantumNumbers;
std::vector<int> distribution;
std::map<SpinQuantum, int> quantaDist;
std::map<SpinQuantum, int>::iterator quantaIterator;
bool environmentComplementary = !forward;
StateInfo tmp2;
// tmp is the quantum numbers of newSystem (sys + sysdot)
if (onedot) tmp.quanta_distribution (quantumNumbers, distribution, true);
else {
StateInfo environmentdot_stateinfo = environmentDot.get_stateInfo();
TensorProduct (tmp, environmentdot_stateinfo, tmp2, constraint);
tmp2.CollectQuanta ();
tmp2.quanta_distribution (quantumNumbers, distribution, true);
}
for (int i = 0; i < distribution.size (); ++i) {
quantaIterator = quantaDist.find(quantumNumbers[i]);
if (quantaIterator != quantaDist.end()) distribution[i] += quantaIterator->second;
distribution [i] /= 4; distribution [i] += 1;
if (distribution [i] > dmrginp.nquanta()) distribution [i] = dmrginp.nquanta();
if(quantaIterator != quantaDist.end()) {
quantaIterator->second = distribution[i];
} else {
quantaDist[quantumNumbers[i]] = distribution[i];
}
}
if (dmrginp.outputlevel() > 0) pout << "\t\t\t Quantum numbers and states used for warm up :: " << endl << "\t\t\t ";
quantumNumbers.clear(); quantumNumbers.reserve(distribution.size());
distribution.clear();distribution.reserve(quantumNumbers.size());
std::map<SpinQuantum, int>::iterator qit = quantaDist.begin();
for (; qit != quantaDist.end(); qit++) {
quantumNumbers.push_back( qit->first); distribution.push_back(qit->second);
if (dmrginp.outputlevel() > 0) {
pout << quantumNumbers.back() << " = " << distribution.back() << ", ";
if (! (quantumNumbers.size() - 6) % 6) pout << endl << "\t\t\t ";
}
}
pout << endl;
if(dot_with_sys && onedot) {
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.BuildSlaterBlock (environmentSites, quantumNumbers, distribution, false, false);
} else {
environment.set_integralIndex() = integralIndex;
environment.BuildSlaterBlock (environmentSites, quantumNumbers, distribution, false, haveNormops);
}
}
} else {
if (dmrginp.outputlevel() > 0) pout << "\t\t\t Restoring block of size " << environmentSites.size () << " from previous iteration" << endl;
if(dot_with_sys && onedot) {
newEnvironment.set_integralIndex() = integralIndex;
SpinBlock::restore (!forward, environmentSites, newEnvironment, leftState, rightState);
} else {
environment.set_integralIndex() = integralIndex;
SpinBlock::restore (!forward, environmentSites, environment, leftState, rightState);
}
if (dmrginp.outputlevel() > 0)
mcheck("");
}
// now initialise newEnvironment
if (!dot_with_sys || !onedot) {
dmrginp.datatransfer -> start();
environment.addAdditionalCompOps();
dmrginp.datatransfer -> stop();
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.default_op_components(direct, environment, environmentDot, haveNormops, haveCompops, leftState==rightState);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildSumBlock (constraint, environment, environmentDot,braquanta,ketquanta);
if (dmrginp.outputlevel() > -1) {
pout << "\t\t\t Environment block " << endl << environment << endl;
environment.printOperatorSummary();
pout << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl;
newEnvironment.printOperatorSummary();
}
} else if (dmrginp.outputlevel() > 0) {
pout << "\t\t\t Environment block " << endl << newEnvironment << endl;
newEnvironment.printOperatorSummary();
}
}
void do_3index_1_2_tensor_products( bool forwards, const opTypes& optype, const opTypes& rhsType, const opTypes& lhsType,
SpinBlock& big, SpinBlock* rhsBlock, SpinBlock* lhsBlock, std::ofstream& ofs,
const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo )
{
// (i | j,k ) partition
//-------------------------
Op_component_base& rhs_array = rhsBlock->get_op_array(rhsType);
Op_component_base& lhs_array = lhsBlock->get_op_array(lhsType);
assert ( (rhs_array.get_size() == 1) || (lhs_array.get_size() == 1) );
//pout << "tensor_1_2: rhs_size = " << rhs_array.get_size() << "; op = " << rhs_array.get_op_string() << endl;
//pout << "tensor_1_2: lhs_size = " << lhs_array.get_size() << "; op = " << lhs_array.get_op_string() << endl;
// Initialize filesystem
std::ifstream lhsifs;
if (( ! dmrginp.do_npdm_in_core()) && lhsBlock->size() > 1) lhsifs.open( lhs_array.get_filename().c_str(), std::ios::binary );
// Loop over all lhs operator indices
for (int idx = 0; idx < lhs_array.get_size(); ++idx) {
std::vector<boost::shared_ptr<SparseMatrix> > lhs_ops;
// Assume 2-index operators are available on this processor in core
lhs_ops = lhs_array.get_local_element(idx);
// Loop over all rhs operator indices
for (int iidx = 0; iidx < rhs_array.get_size(); ++iidx) {
std::vector<boost::shared_ptr<SparseMatrix> > rhs_ops = rhs_array.get_local_element(iidx);
int i = rhs_ops[0]->get_orbs()[0];
int j = lhs_ops[0]->get_orbs()[0]; int k = lhs_ops[0]->get_orbs()[1];
//pout << "i = " << i << endl;
//pout << "j,k = " << j << "," << k << endl;
// In parallel calculations not all operators are built on each proc
if ( ! big.get_op_array(optype).has_local_index(i,j,k) ) continue;
//pout << "building i,j,k = " << i << "," << j << "," << k << endl;
std::vector<boost::shared_ptr<SparseMatrix> > vec = big.get_op_array(optype).get_element(i,j,k);
//pout << "got i,j,k\n";
// Loop over lhs spin-op components
for (int jdx=0; jdx < lhs_ops.size(); jdx++) {
boost::shared_ptr<SparseMatrix>& lhs_op = lhs_ops[jdx];
assert( lhs_op->get_built() );
std::string build_23 = lhs_op->get_build_pattern();
//pout << build_23 << endl;
//pout << "getting spin_23\n";
std::vector<SpinQuantum> spin_23 = lhs_op->get_quantum_ladder().at(build_23);
//pout << "got spin_23\n";
// Loop over rhs spin-op components
for (int jjdx=0; jjdx < rhs_ops.size(); jjdx++) {
boost::shared_ptr<SparseMatrix>& rhs_op = rhs_ops[jjdx];
assert( rhs_op->get_built() );
std::string build_1 = rhs_op->get_build_pattern();
std::string build_pattern = "(" + build_1 + build_23 + ")";
// Allocate and build new operator
for (int sx=0; sx < vec.size(); sx++) {
boost::shared_ptr<SparseMatrix>& op = vec[sx];
// Select relevant spin component
std::vector<SpinQuantum> s = { op->get_quantum_ladder().at(build_pattern).at(0) };
if ( s == spin_23 ) {
finish_tensor_product( big, rhsBlock, *rhs_op, *lhs_op, *op, forwards, build_pattern );
// Renormalise operator
op->renormalise_transform( rotateMatrix, stateinfo );
}
}
}
}
// Store spin-batch on disk
if ( ! dmrginp.do_npdm_in_core() ) store_ops_on_disk( ofs, vec );
}
}
if ( lhsifs.is_open() ) lhsifs.close();
}
double SweepTwopdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, int state)
{
Timer sweeptimer;
int integralIndex = 0;
if (dmrginp.hamiltonian() == BCS) {
pout << "Two PDM with BCS calculations is not implemented" << endl;
exit(0);
}
pout.precision(12);
SpinBlock system;
const int nroots = dmrginp.nroots();
std::vector<double> finalEnergy(nroots,0.);
std::vector<double> finalEnergy_spins(nroots,0.);
double finalError = 0.;
sweepParams.set_sweep_parameters();
// a new renormalisation sweep routine
pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
pout << "\t\t\t ============================================================================ " << endl;
InitBlocks::InitStartingBlock (system,forward, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp, integralIndex);
if(!restart)
sweepParams.set_block_iter() = 0;
pout << "\t\t\t Starting block is :: " << endl << system << endl;
if (!restart)
SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root()); // if restart, just restoring an existing block --
sweepParams.savestate(forward, system.get_sites().size());
bool dot_with_sys = true;
array_4d<double> twopdm(2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site());
twopdm.Clear();
save_twopdm_binary(twopdm, state, state);
for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); )
{
pout << "\n\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
pout << "\t\t\t ----------------------------" << endl;
if (forward)
p1out << "\t\t\t Current direction is :: Forwards " << endl;
else
p1out << "\t\t\t Current direction is :: Backwards " << endl;
//if (SHOW_MORE) pout << "system block" << endl << system << endl;
if (dmrginp.no_transform())
sweepParams.set_guesstype() = BASIC;
else if (!warmUp && sweepParams.get_block_iter() != 0)
sweepParams.set_guesstype() = TRANSFORM;
else if (!warmUp && sweepParams.get_block_iter() == 0 &&
((dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter() != sweepParams.get_sweep_iter()) ||
dmrginp.algorithm_method() != TWODOT_TO_ONEDOT))
sweepParams.set_guesstype() = TRANSPOSE;
else
sweepParams.set_guesstype() = BASIC;
p1out << "\t\t\t Blocking and Decimating " << endl;
SpinBlock newSystem;
BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys, state);
for(int j=0;j<nroots;++j)
pout << "\t\t\t Total block energy for State [ " << j <<
" ] with " << sweepParams.get_keep_states()<<" :: " << sweepParams.get_lowest_energy()[j] <<endl;
finalEnergy_spins = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy_spins() : finalEnergy_spins);
finalEnergy = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy() : finalEnergy);
finalError = max(sweepParams.get_lowest_error(),finalError);
system = newSystem;
pout << system<<endl;
SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root());
p1out << "\t\t\t saving state " << system.get_sites().size() << endl;
++sweepParams.set_block_iter();
//sweepParams.savestate(forward, system.get_sites().size());
}
//for(int j=0;j<nroots;++j)
{int j = state;
pout << "\t\t\t Finished Sweep with " << sweepParams.get_keep_states() << " states and sweep energy for State [ " << j
<< " ] with Spin [ " << dmrginp.molecule_quantum().get_s() << " ] :: " << finalEnergy[j] << endl;
}
pout << "\t\t\t Largest Error for Sweep with " << sweepParams.get_keep_states() << " states is " << finalError << endl;
pout << "\t\t\t ============================================================================ " << endl;
int i = state, j = state;
//for (int j=0; j<=i; j++) {
load_twopdm_binary(twopdm, i, j);
//calcenergy(twopdm, i);
save_twopdm_text(twopdm, i, j);
save_spatial_twopdm_text(twopdm, i, j);
save_spatial_twopdm_binary(twopdm, i, j);
// update the static number of iterations
++sweepParams.set_sweep_iter();
ecpu = sweeptimer.elapsedcputime(); ewall = sweeptimer.elapsedwalltime();
pout << "\t\t\t Elapsed Sweep CPU Time (seconds): " << setprecision(3) << ecpu << endl;
pout << "\t\t\t Elapsed Sweep Wall Time (seconds): " << setprecision(3) << ewall << endl;
return finalEnergy[0];
}
void SpinAdapted::InitBlocks::InitNewOverlapEnvironmentBlock(SpinBlock &environment, SpinBlock& environmentDot, SpinBlock &newEnvironment,
const SpinBlock &system, SpinBlock &systemDot, int leftState, int rightState,
const int &sys_add, const int &env_add, const bool &forward, int integralIndex,
const bool &onedot, const bool& dot_with_sys, int constraint)
{
// now initialise environment Dot
int systemDotStart, systemDotEnd, environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
int systemDotSize = sys_add - 1;
int environmentDotSize = env_add - 1;
if (forward)
{
systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
systemDotEnd = systemDotStart + systemDotSize;
environmentDotStart = systemDotEnd + 1;
environmentDotEnd = environmentDotStart + environmentDotSize;
environmentStart = environmentDotEnd + 1;
environmentEnd = dmrginp.spinAdapted() ? dmrginp.last_site() - 1 : dmrginp.last_site()/2 - 1;
}
else
{
systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
systemDotEnd = systemDotStart - systemDotSize;
environmentDotStart = systemDotEnd - 1;
environmentDotEnd = environmentDotStart - environmentDotSize;
environmentStart = environmentDotEnd - 1;
environmentEnd = 0;
}
std::vector<int> environmentSites;
environmentSites.resize(abs(environmentEnd - environmentStart) + 1);
for (int i = 0; i < abs(environmentEnd - environmentStart) + 1; ++i) *(environmentSites.begin () + i) = min(environmentStart,environmentEnd) + i;
p2out << "\t\t\t Restoring block of size " << environmentSites.size () << " from previous iteration" << endl;
if(dot_with_sys && onedot) {
newEnvironment.set_integralIndex() = integralIndex;
SpinBlock::restore (!forward, environmentSites, newEnvironment, leftState, rightState);
}
else {
environment.set_integralIndex() = integralIndex;
SpinBlock::restore (!forward, environmentSites, environment, leftState, rightState);
}
if (dmrginp.outputlevel() > 0)
mcheck("");
// now initialise newEnvironment
if (!dot_with_sys || !onedot)
{
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.initialise_op_array(OVERLAP, false);
//newEnvironment.set_op_array(OVERLAP) = boost::shared_ptr<Op_component<Overlap> >(new Op_component<Overlap>(false));
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildSumBlock (constraint, environment, environmentDot);
p2out << "\t\t\t Environment block " << endl << environment << endl;
environment.printOperatorSummary();
p2out << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl;
newEnvironment.printOperatorSummary();
}
else {
p2out << "\t\t\t Environment block " << endl << newEnvironment << endl;
newEnvironment.printOperatorSummary();
}
}
void SweepOnepdm::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys)
{
//mcheck("at the start of block and decimate");
// figure out if we are going forward or backwards
dmrginp.guessgenT -> start();
bool forward = (system.get_sites() [0] == 0);
SpinBlock systemDot;
SpinBlock envDot;
int systemDotStart, systemDotEnd;
int systemDotSize = sweepParams.get_sys_add() - 1;
if (forward)
{
systemDotStart = *system.get_sites().rbegin () + 1;
systemDotEnd = systemDotStart + systemDotSize;
}
else
{
systemDotStart = system.get_sites() [0] - 1;
systemDotEnd = systemDotStart - systemDotSize;
}
vector<int> spindotsites(2);
spindotsites[0] = systemDotStart;
spindotsites[1] = systemDotEnd;
systemDot = SpinBlock(systemDotStart, systemDotEnd);
SpinBlock environment, environmentDot, newEnvironment;
int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();
system.addAdditionalCompOps();
InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.get_sys_add(), dmrginp.direct(), DISTRIBUTED_STORAGE, true, true);
InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot,
sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
sweepParams.get_onedot(), nexact, useSlater, true, true, true);
SpinBlock big;
newSystem.set_loopblock(true);
system.set_loopblock(false);
newEnvironment.set_loopblock(false);
InitBlocks::InitBigBlock(newSystem, newEnvironment, big);
const int nroots = dmrginp.nroots();
std::vector<Wavefunction> solutions(nroots);
for(int i=0;i<nroots;++i)
{
StateInfo newInfo;
solutions[i].LoadWavefunctionInfo (newInfo, newSystem.get_sites(), i);
}
#ifndef SERIAL
mpi::communicator world;
mpi::broadcast(world,solutions,0);
#endif
#ifdef SERIAL
const int numprocs = 1;
#endif
#ifndef SERIAL
const int numprocs = world.size();
#endif
compute_onepdm(solutions, system, systemDot, newSystem, newEnvironment, big, numprocs);
}
void SpinAdapted::mps_nevpt::type1::Startup(const SweepParams &sweepParams, const bool &forward, perturber& pb, int baseState) {
#ifndef SERIAL
mpi::communicator world;
#endif
assert(forward);
SpinBlock system;
system.nonactive_orb() =pb.orb();
bool restart=false, warmUp = false;
int forward_starting_size=1, backward_starting_size=0, restartSize =0;
InitBlocks::InitStartingBlock(system, forward, pb.wavenumber(), baseState, forward_starting_size, backward_starting_size, restartSize, restart, warmUp, 0,pb.braquanta, pb.ketquanta);
SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
for (int i=0; i<mps_nevpt::sweepIters; i++) {
SpinBlock newSystem;
SpinBlock dotSystem(i+1,i+1,pb.orb(),false);
system.addAdditionalCompOps();
//newSystem.default_op_components(true, system, dotSystem, true, true, false);
newSystem.perturb_op_components(false, system, dotSystem, pb);
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock(LessThanQ, system, dotSystem, pb.braquanta, pb.ketquanta);
newSystem.printOperatorSummary();
//SpinBlock Environment, big;
//SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment, baseState, baseState);
//TODO
//SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment,sweepParams.current_root(),sweepParams.current_root());
//big.BuildSumBlock(PARTICLE_SPIN_NUMBER_CONSTRAINT, newSystem, Environment, pb.braquanta, pb.ketquanta);
//StateInfo envStateInfo;
StateInfo ketStateInfo;
StateInfo braStateInfo;
StateInfo halfbraStateInfo;// It has the same left and right StateInfo as braStateInfo. However, its total quanta is pb.ketquanta.
// It is used to project solution into to braStateInfo.
std::vector<Wavefunction> solution; solution.resize(1);
std::vector<Wavefunction> outputState; outputState.resize(1);
std::vector<Wavefunction> solutionprojector; solutionprojector.resize(1);
solution[0].LoadWavefunctionInfo(ketStateInfo, newSystem.get_sites(), baseState);
#ifndef SERIAL
broadcast(world, ketStateInfo, 0);
broadcast(world, solution, 0);
#endif
outputState[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta);
outputState[0].set_onedot(solution[0].get_onedot());
outputState[0].Clear();
solutionprojector[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta);
solutionprojector[0].set_onedot(solution[0].get_onedot());
solutionprojector[0].Clear();
//TensorProduct (newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
//TODO
//TensorProduct do not support const StateInfo&
TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta[0], EqualQ, halfbraStateInfo);
//StateInfo::restore(forward, environmentsites, envStateInfo, baseState);
//DiagonalMatrix e;
//if(i == 0)
// GuessWave::guess_wavefunctions(solution, e, big, TRANSPOSE, true, true, 0.0, baseState);
//else
// GuessWave::guess_wavefunctions(solution, e, big, TRANSFORM, true, true, 0.0, baseState);
//SpinAdapted::operatorfunctions::Product(&newSystem, ccd, solution[0], &ketStateInfo, stateb.getw(), temp, SpinQuantum(0, SpinSpace(0), IrrepSpace(0)), true, 1.0);
boost::shared_ptr<SparseMatrix> O;
if (pb.type() == TwoPerturbType::Va)
O = newSystem.get_op_array(CDD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
if (pb.type() == TwoPerturbType::Vi)
O = newSystem.get_op_array(CCD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
boost::shared_ptr<SparseMatrix> overlap = newSystem.get_op_array(OVERLAP).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
SpinAdapted::operatorfunctions::TensorMultiply(*O, &braStateInfo, &ketStateInfo , solution[0], outputState[0], pb.delta, true, 1.0);
SpinAdapted::operatorfunctions::TensorMultiply(*overlap, &halfbraStateInfo, &ketStateInfo , solution[0], solutionprojector[0], overlap->get_deltaQuantum(0), true, 1.0);
DensityMatrix bratracedMatrix(newSystem.get_braStateInfo());
bratracedMatrix.allocate(newSystem.get_braStateInfo());
double norm = DotProduct(outputState[0], outputState[0]);
if(norm > NUMERICAL_ZERO)
SpinAdapted::operatorfunctions::MultiplyProduct(outputState[0], Transpose(const_cast<Wavefunction&> (outputState[0])), bratracedMatrix, 0.5/norm);
SpinAdapted::operatorfunctions::MultiplyProduct(solutionprojector[0], Transpose(const_cast<Wavefunction&> (solutionprojector[0])), bratracedMatrix, 0.5);
std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
LoadRotationMatrix (newSystem.get_sites(), ketrotateMatrix, baseState);
double error;
if (!mpigetrank())
error = makeRotateMatrix(bratracedMatrix, brarotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
#ifndef SERIAL
broadcast(world, ketrotateMatrix, 0);
broadcast(world, brarotateMatrix, 0);
#endif
SaveRotationMatrix (newSystem.get_sites(), brarotateMatrix, pb.wavenumber());
newSystem.transform_operators(brarotateMatrix,ketrotateMatrix);
SpinBlock::store (forward, newSystem.get_sites(), newSystem, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
system=newSystem;
}
//TODO
//It seems that there is no need to do Last Step of Sweep.
}
void SpinAdapted::InitBlocks::InitStartingBlock (SpinBlock& startingBlock, const bool &forward, int leftState, int rightState,
const int & forward_starting_size, const int &backward_starting_size,
const int& restartSize, const bool &restart, const bool& warmUp, int integralIndex, const vector<SpinQuantum>& braquanta, const vector<SpinQuantum>& ketquanta)
{
if (restart && restartSize != 1)
{
int len = restart? restartSize : forward_starting_size;
vector<int> sites(len);
if (forward)
for (int i=0; i<len; i++)
sites[i] = i;
else
for (int i=0; i<len; i++)
sites[i] = dmrginp.last_site() - len +i ;
if (restart)
SpinBlock::restore (forward, sites, startingBlock, leftState, rightState);
else
SpinBlock::restore (true, sites, startingBlock, leftState, rightState);
}
else if (forward)
{
if(startingBlock.nonactive_orb().size()!=0)
startingBlock = SpinBlock(0, forward_starting_size - 1,startingBlock.nonactive_orb() , true);
else
startingBlock = SpinBlock(0, forward_starting_size - 1, integralIndex, leftState==rightState, true);
if (dmrginp.add_noninteracting_orbs() && dmrginp.molecule_quantum().get_s().getirrep() != 0 && dmrginp.spinAdapted())
{
SpinQuantum s = dmrginp.molecule_quantum();
s = SpinQuantum(s.get_s().getirrep(), s.get_s(), IrrepSpace(0));
int qs = 1, ns = 1;
StateInfo addstate(ns, &s, &qs);
SpinBlock dummyblock(addstate, integralIndex);
SpinBlock newstartingBlock;
newstartingBlock.set_integralIndex() = integralIndex;
newstartingBlock.default_op_components(false, startingBlock, dummyblock, true, true, leftState==rightState);
newstartingBlock.setstoragetype(LOCAL_STORAGE);
if( braquanta.size()!= 0)
newstartingBlock.BuildSumBlock(NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, startingBlock, dummyblock,braquanta,ketquanta);
else
newstartingBlock.BuildSumBlock(NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, startingBlock, dummyblock);
startingBlock.clear();
startingBlock = newstartingBlock;
}
}
else
{
std::vector<int> backwardSites;
if(dmrginp.spinAdapted()) {
for (int i = 0; i < backward_starting_size; ++i)
backwardSites.push_back (dmrginp.last_site() - i - 1);
}
else {
for (int i = 0; i < backward_starting_size; ++i)
backwardSites.push_back (dmrginp.last_site()/2 - i - 1);
}
sort (backwardSites.begin (), backwardSites.end ());
startingBlock.set_integralIndex() = integralIndex;
startingBlock.default_op_components(false, leftState==rightState);
startingBlock.BuildTensorProductBlock (backwardSites);
}
}
//before you start optimizing each state you want to initalize all the overlap matrices
void Sweep::InitializeOverlapSpinBlocks(SweepParams &sweepParams, const bool &forward, int stateA, int stateB)
{
SpinBlock system;
sweepParams.set_sweep_parameters();
if (forward)
pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in forwards direction"<<endl;
else
pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in backwards direction" << endl;
pout << "\t\t\t ============================================================================ " << endl;
int restartSize = 0; bool restart = false, warmUp = false;
InitBlocks::InitStartingBlock (system,forward, stateA, stateB, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp);
sweepParams.set_block_iter() = 0;
if (dmrginp.outputlevel() > 0)
pout << "\t\t\t Starting block is :: " << endl << system << endl;
SpinBlock::store (forward, system.get_sites(), system, stateA, stateB); // if restart, just restoring an existing block --
sweepParams.savestate(forward, system.get_sites().size());
bool dot_with_sys = true;
vector<int> syssites = system.get_sites();
if (dmrginp.outputlevel() > 0)
mcheck("at the very start of sweep"); // just timer
for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); ) // get_n_iters() returns the number of blocking iterations needed in one sweep
{
pout << "\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
pout << "\t\t\t ----------------------------" << endl;
if (dmrginp.outputlevel() > 0) {
if (forward) pout << "\t\t\t Current direction is :: Forwards " << endl;
else pout << "\t\t\t Current direction is :: Backwards " << endl;
}
SpinBlock systemDot, environmentDot;
int systemDotStart, systemDotEnd;
int systemDotSize = sweepParams.get_sys_add() - 1;
if (forward)
{
systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
systemDotEnd = systemDotStart + systemDotSize;
}
else
{
systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
systemDotEnd = systemDotStart - systemDotSize;
}
systemDot = SpinBlock(systemDotStart, systemDotEnd, true);
SpinBlock newSystem; // new system after blocking and decimating
newSystem.initialise_op_array(OVERLAP, false);
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, system, systemDot);
std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
LoadRotationMatrix(newSystem.get_sites(), brarotateMatrix, stateA);
LoadRotationMatrix(newSystem.get_sites(), ketrotateMatrix, stateB);
newSystem.transform_operators(brarotateMatrix, ketrotateMatrix);
system = newSystem;
if (dmrginp.outputlevel() > 0){
pout << system<<endl;
}
SpinBlock::store (forward, system.get_sites(), system, stateA, stateB);
++sweepParams.set_block_iter();
sweepParams.savestate(forward, syssites.size());
if (dmrginp.outputlevel() > 0)
mcheck("at the end of sweep iteration");
}
pout << "\t\t\t ============================================================================ " << endl;
// update the static number of iterations
return ;
}
void do_4index_3_1_tensor_products( bool forwards, const opTypes& optype, const opTypes& rhsType, const opTypes& lhsType,
SpinBlock& big, SpinBlock* rhsBlock, SpinBlock* lhsBlock, std::ofstream& ofs,
const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo )
{
// (i,j,k | l ) partition
//-------------------------
Op_component_base& rhs_array = rhsBlock->get_op_array(rhsType);
Op_component_base& lhs_array = lhsBlock->get_op_array(lhsType);
assert ( (rhs_array.get_size() == 1) || (lhs_array.get_size() == 1) );
// Initialize filesystem
std::ifstream rhsifs;
if ( (! dmrginp.do_npdm_in_core()) && rhsBlock->size() > 1 ) rhsifs.open( rhs_array.get_filename().c_str(), std::ios::binary );
// Loop over all rhs operator indices
for (int idx = 0; idx < rhs_array.get_size(); ++idx) {
std::vector<boost::shared_ptr<SparseMatrix> > rhs_ops;
if ( dmrginp.do_npdm_in_core() || rhsBlock->size() <= 1 )
rhs_ops = rhs_array.get_local_element(idx);
else
rhs_ops = get_ops_from_disk( rhsifs, rhs_array.get_local_element(0).size() );
// Loop over all lhs operator indices
for (int iidx = 0; iidx < lhs_array.get_size(); ++iidx) {
std::vector<boost::shared_ptr<SparseMatrix> > lhs_ops = lhs_array.get_local_element(iidx);
int i = rhs_ops[0]->get_orbs()[0]; int j = rhs_ops[0]->get_orbs()[1]; int k = rhs_ops[0]->get_orbs()[2];
int l = lhs_ops[0]->get_orbs()[0];
// In parallel calculations not all operators are built on each proc
if ( ! big.get_op_array(optype).has_local_index(i,j,k,l) ) continue;
//pout << "p" << mpigetrank() << "; i,j,k,l = " << i << "," << j << "," << k << "," << l << endl;
std::vector<boost::shared_ptr<SparseMatrix> > vec = big.get_op_array(optype).get_element(i,j,k,l);
// Loop over rhs spin-op components
for (int jdx=0; jdx < rhs_ops.size(); jdx++) {
boost::shared_ptr<SparseMatrix>& rhs_op = rhs_ops[jdx];
assert( rhs_op->get_built() );
std::string build_123 = rhs_op->get_build_pattern();
std::vector<SpinQuantum> spin_123 = rhs_op->get_quantum_ladder().at(build_123);
// Loop over lhs spin-op components //FIXME
for (int jjdx=0; jjdx < lhs_ops.size(); jjdx++) {
boost::shared_ptr<SparseMatrix>& lhs_op = lhs_ops[jjdx];
assert( lhs_op->get_built() );
std::string build_4 = lhs_op->get_build_pattern();
std::string build_pattern = "(" + build_123 + build_4 + ")";
// Allocate and build new operator
for (int sx=0; sx < vec.size(); sx++) {
boost::shared_ptr<SparseMatrix>& op = vec[sx];
// Select relevant spin components
std::vector<SpinQuantum> s = { op->get_quantum_ladder().at(build_pattern).at(0), op->get_quantum_ladder().at(build_pattern).at(1) };
// if ( s == spin_123 ) finish_tensor_product( big, rhsBlock, *rhs_op, Transposeview(lhs_op), *op, forwards, build_pattern );
if ( s == spin_123 ) {
finish_tensor_product( big, rhsBlock, *rhs_op, *lhs_op, *op, forwards, build_pattern );
// Renormalise operator
op->renormalise_transform( rotateMatrix, stateinfo );
}
}
}
}
// Store spin-batch on disk
if ( ! dmrginp.do_npdm_in_core() ) store_ops_on_disk( ofs, vec );
}
}
if ( rhsifs.is_open() ) rhsifs.close();
}
void SweepTwopdm::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int state)
{
//mcheck("at the start of block and decimate");
// figure out if we are going forward or backwards
dmrginp.guessgenT -> start();
bool forward = (system.get_sites() [0] == 0);
SpinBlock systemDot;
SpinBlock envDot;
int systemDotStart, systemDotEnd;
int systemDotSize = sweepParams.get_sys_add() - 1;
if (forward)
{
systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
systemDotEnd = systemDotStart + systemDotSize;
}
else
{
systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
systemDotEnd = systemDotStart - systemDotSize;
}
vector<int> spindotsites(2);
spindotsites[0] = systemDotStart;
spindotsites[1] = systemDotEnd;
//if (useSlater) {
systemDot = SpinBlock(systemDotStart, systemDotEnd, system.get_integralIndex(), true);
//SpinBlock::store(true, systemDot.get_sites(), systemDot);
//}
//else
//SpinBlock::restore(true, spindotsites, systemDot);
SpinBlock environment, environmentDot, newEnvironment;
int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();
system.addAdditionalCompOps();
InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_sys_add(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, true, true);
InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot, sweepParams.current_root(), sweepParams.current_root(),
sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
sweepParams.get_onedot(), nexact, useSlater, system.get_integralIndex(), true, true, true);
SpinBlock big;
newSystem.set_loopblock(true);
system.set_loopblock(false);
newEnvironment.set_loopblock(false);
InitBlocks::InitBigBlock(newSystem, newEnvironment, big);
const int nroots = dmrginp.nroots();
std::vector<Wavefunction> solution(1);
DiagonalMatrix e;
GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.get_guesstype(), true, state, true, 0.0);
#ifndef SERIAL
mpi::communicator world;
mpi::broadcast(world, solution, 0);
#endif
std::vector<Matrix> rotateMatrix;
DensityMatrix tracedMatrix(newSystem.get_stateInfo());
tracedMatrix.allocate(newSystem.get_stateInfo());
tracedMatrix.makedensitymatrix(solution, big, std::vector<double>(1,1.0), 0.0, 0.0, false);
rotateMatrix.clear();
if (!mpigetrank())
double error = makeRotateMatrix(tracedMatrix, rotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
#ifndef SERIAL
mpi::broadcast(world,rotateMatrix,0);
#endif
#ifdef SERIAL
const int numprocs = 1;
#endif
#ifndef SERIAL
const int numprocs = world.size();
#endif
if (sweepParams.get_block_iter() == 0)
compute_twopdm_initial(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);
compute_twopdm_sweep(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);
if (sweepParams.get_block_iter() == sweepParams.get_n_iters() - 1)
compute_twopdm_final(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);
SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);
//for(int i=0;i<dmrginp.nroots();++i)
solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);
newSystem.transform_operators(rotateMatrix);
}
void SpinAdapted::mps_nevpt::type1::calcHamiltonianAndOverlap(const MPS& statea, double& h, double& o, perturber& pb) {
#ifndef SERIAL
mpi::communicator world;
#endif
SpinBlock system, siteblock;
bool forward = true, restart=false, warmUp = false;
int leftState=0, rightState=0, forward_starting_size=1, backward_starting_size=1, restartSize =0;
InitBlocks::InitStartingBlock(system, forward, leftState, rightState, forward_starting_size, backward_starting_size, restartSize, restart, warmUp, 0,statea.getw().get_deltaQuantum(), statea.getw().get_deltaQuantum());
if (dmrginp.outputlevel() > 0)
pout << system<<endl;
system.transform_operators(const_cast<std::vector<Matrix>&>(statea.getSiteTensors(0)),
const_cast<std::vector<Matrix>&>(statea.getSiteTensors(0)), false, false );
int sys_add = true; bool direct = true;
for (int i=0; i<mps_nevpt::sweepIters-1; i++) {
SpinBlock newSystem;
system.addAdditionalCompOps();
InitBlocks::InitNewSystemBlock(system, siteBlocks_noDES[i+1], newSystem, leftState, rightState, sys_add, direct, 0, DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
newSystem.transform_operators(const_cast<std::vector<Matrix>&>(statea.getSiteTensors(i+1)),
const_cast<std::vector<Matrix>&>(statea.getSiteTensors(i+1)), false );
system = newSystem;
}
SpinBlock newSystem, big;
system.addAdditionalCompOps();
//system.printOperatorSummary();
//To set implicit_transpose to true.
//The last site spinblock should have implicit_transpose true.
InitBlocks::InitNewSystemBlock(system, siteBlocks_noDES[mps_nevpt::sweepIters], newSystem, leftState, rightState, sys_add, direct, 0, DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
newSystem.set_loopblock(false); system.set_loopblock(false);
newSystem.addAdditionalCompOps();
//siteBlocks_noDES[mps_nevpt::sweepIters+1].set_loopblock(false);
InitBlocks::InitBigBlock(newSystem, siteBlocks_noDES[mps_nevpt::sweepIters+1], big,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
//FIXME
//Assume statea.getw() has only one deltaquantum.
//Spin Embeding for zero order wavefunction is needed.
Wavefunction temp = statea.getw();
temp.Clear();
big.multiplyH(const_cast<Wavefunction&>(statea.getw()), &temp, 1);
if (mpigetrank() == 0)
h = DotProduct(statea.getw(), temp);
temp.Clear();
big.multiplyOverlap(const_cast<Wavefunction&>(statea.getw()), &temp, 1);
if (mpigetrank() == 0)
o = DotProduct(statea.getw(), temp);
if(dmrginp.spinAdapted())
{
double cg= 0.0;
//TODO
//Assume the zero order wavefunction has a spin zero.
//Spin Embeding must be used.
SpinQuantum wQ= statea.getw().get_deltaQuantum(0);
//cg*= dmrginp.get_ninej()(wQ.get_s().getirrep(), 1, dmrginp.effective_molecule_quantum().get_s().getirrep(),
// pb.delta.get_s().getirrep(), pb.delta.get_s().getirrep(), 0,
// dmrginp.effective_molecule_quantum().get_s().getirrep(), 0, dmrginp.effective_molecule_quantum().get_s().getirrep());
//cg*= Symmetry::spatial_ninej(wQ.get_symm().getirrep(), -pb.delta.get_symm().getirrep(), dmrginp.effective_molecule_quantum().get_symm().getirrep(),
// pb.delta.get_symm().getirrep(), -pb.delta.get_symm().getirrep(), 0,
// dmrginp.effective_molecule_quantum().get_symm().getirrep(), 0, dmrginp.effective_molecule_quantum().get_symm().getirrep());
cg += pow(clebsch(wQ.get_s().getirrep(),-1,1,1,0,0),2);
cg += pow(clebsch(wQ.get_s().getirrep(),1,1,-1,0,0),2);
//cout << "cg coefficient: " <<cg<<endl;
h*= cg*cg;
o*= cg*cg;
}
#ifndef SERIAL
mpi::broadcast(world, h, 0);
mpi::broadcast(world, o, 0);
#endif
return;
}
