void SpinAdapted::Sweep::fullci(double sweep_tol)
{
int integralIndex = 0;
SweepParams sweepParams;
sweepParams.set_sweep_parameters();
StackSpinBlock system, sysdot;
InitBlocks::InitStartingBlock(system, true, 0, 0, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), 0, false, true, integralIndex);
int numsites = dmrginp.spinAdapted() ? dmrginp.last_site() : dmrginp.last_site()/2;
int forwardsites = numsites/2+numsites%2;
int backwardsites = numsites - forwardsites;
SpinQuantum hq(0,SpinSpace(0),IrrepSpace(0));
StackSpinBlock newSystem;
for (int i=0; i<forwardsites-1; i++) {
sysdot = StackSpinBlock(i+1, i+1, integralIndex, true);
system.addAdditionalOps();
newSystem.set_integralIndex() = integralIndex;
if (i == forwardsites-2)
newSystem.default_op_components(true, true, false, true);
else
newSystem.default_op_components(false, true, false, true);
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, system, sysdot);
long memoryToFree = newSystem.getdata() - system.getdata();
long newsysMemory = newSystem.memoryUsed();
if (i != forwardsites-2) {
if (i != 0) {
newSystem.moveToNewMemory(system.getdata());
Stackmem[0].deallocate(newSystem.getdata()+newSystem.memoryUsed(), memoryToFree);
}
system.clear();
system = newSystem;
}
}
StackSpinBlock environment, newEnvironment, envdot;
InitBlocks::InitStartingBlock(environment, false, 0, 0, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), 0, false, true, integralIndex);
for (int i=0;i <backwardsites-1; i++) {
envdot = StackSpinBlock(numsites-2-i, numsites-2-i, integralIndex, true);
environment.addAdditionalOps();
newEnvironment.set_integralIndex() = integralIndex;
if (i == backwardsites-2)
newEnvironment.default_op_components(true, false, true, true);
else
newEnvironment.default_op_components(false, false, true, true);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, environment, envdot);
if (i!=backwardsites-2) {
if (i != 0) {
long memoryToFree = newEnvironment.getdata() - environment.getdata();
long newenvMemory = newEnvironment.memoryUsed();
newEnvironment.moveToNewMemory(environment.getdata());
Stackmem[0].deallocate(newEnvironment.getdata()+newEnvironment.memoryUsed(), memoryToFree);
}
environment.clear();
environment = newEnvironment;
}
}
pout <<"\t\t\t System Block :: "<< newSystem;
pout <<"\t\t\t Environment Block :: "<< newEnvironment;
newSystem.set_loopblock(true); newEnvironment.set_loopblock(false);
StackSpinBlock big;
InitBlocks::InitBigBlock(newSystem, newEnvironment, big);
int nroots = dmrginp.nroots(0);
std::vector<StackWavefunction> solution(nroots);
solution[0].initialise(dmrginp.effective_molecule_quantum_vec(), big.get_leftBlock()->get_stateInfo(), big.get_rightBlock()->get_stateInfo(), false);
solution[0].Clear();
if (mpigetrank() == 0) {
for (int i=1; i<nroots; i++) {
solution[i].initialise(dmrginp.effective_molecule_quantum_vec(), big.get_leftBlock()->get_stateInfo(), big.get_rightBlock()->get_stateInfo(), false);
solution[i].Clear();
}
}
std::vector<double> energies(nroots);
double tol = sweepParams.get_davidson_tol();
pout << "\t\t\t Solving the Wavefunction "<<endl;
int currentState = 0;
std::vector<StackWavefunction> lowerStates;
Solver::solve_wavefunction(solution, energies, big, tol, BASIC, false, true, false, false, sweepParams.get_additional_noise(), currentState, lowerStates);
pout << "tensormultiply "<<*dmrginp.tensormultiply<<endl;
for (int i=0; i<nroots; i++) {
pout << "fullci energy "<< energies[i]<<endl;
}
if (!mpigetrank())
{
#ifndef MOLPRO
FILE* f = fopen("dmrg.e", "wb");
#else
std::string efile;
efile = str(boost::format("%s%s") % dmrginp.load_prefix() % "/dmrg.e" );
FILE* f = fopen(efile.c_str(), "wb");
#endif
for(int j=0;j<nroots;++j) {
double e = energies[j];
fwrite( &e, 1, sizeof(double), f);
}
fclose(f);
}
if (mpigetrank() == 0) {
for (int i=nroots-1; i>0; i--)
solution[i].deallocate();
}
solution[0].deallocate();
}
