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157 lines (131 loc) · 4.82 KB
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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 "sweep.h"
#include "global.h"
#include "solver.h"
#include "initblocks.h"
#include "initblocks.h"
#include "MatrixBLAS.h"
#include <boost/format.hpp>
#include "op_components.h"
#ifndef SERIAL
#include <boost/mpi/communicator.hpp>
#include <boost/mpi.hpp>
#endif
using namespace boost;
using namespace std;
void SpinAdapted::Sweep::fullci(double sweep_tol)
{
int integralIndex = 0;
SweepParams sweepParams;
sweepParams.set_sweep_parameters();
SpinBlock system;
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));
for (int i=0; i<forwardsites-1; i++) {
SpinBlock sysdot(i+1, i+1, integralIndex, true);
SpinBlock newSystem;
system.addAdditionalCompOps();
newSystem.set_integralIndex() = integralIndex;
newSystem.default_op_components(false, system, sysdot, false, true, true);
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, system, sysdot);
system = newSystem;
}
SpinBlock environment;
InitBlocks::InitStartingBlock(environment, false, 0, 0, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), 0, false, true, integralIndex);
pout << environment<<endl;
for (int i=0;i <backwardsites-1; i++) {
SpinBlock envdot(numsites-2-i, numsites-2-i, integralIndex, true);
SpinBlock newEnvironment;
environment.addAdditionalCompOps();
newEnvironment.set_integralIndex() = integralIndex;
newEnvironment.default_op_components(false, environment, envdot, true, true, true);
newEnvironment.setstoragetype(DISTRIBUTED_STORAGE);
newEnvironment.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, environment, envdot);
environment = newEnvironment;
}
pout <<"\t\t\t System Block :: "<< system;
pout <<"\t\t\t Environment Block :: "<< environment;
SpinBlock big;
InitBlocks::InitBigBlock(system, environment, big);
//SpinBlock systemp(0,1), envtmp(2,3);
//InitBlocks::InitBigBlock(systemp, envtmp, big);
int nroots = dmrginp.nroots(0);
std::vector<Wavefunction> solution(nroots);
std::vector<double> energies(nroots);
double tol = sweepParams.get_davidson_tol();
pout << "\t\t\t Solving the Wavefunction "<<endl;
int currentState = 0;
std::vector<Wavefunction> lowerStates;
Solver::solve_wavefunction(solution, energies, big, tol, BASIC, false, true, false, sweepParams.get_additional_noise(), currentState, lowerStates);
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);
}
}
void SpinAdapted::Sweep::tiny(double sweep_tol)
{
#ifndef SERIAL
if(mpigetrank() == 0) {
#endif
pout.precision(12);
int nroots = dmrginp.nroots(0);
SweepParams sweepParams;
sweepParams.set_sweep_parameters();
SpinBlock system(0,dmrginp.last_site()-1, 0, true);
const StateInfo& sinfo = system.get_stateInfo();
SpinQuantum hq(0,SpinSpace(0),IrrepSpace(0));
for (int i=0; i<sinfo.totalStates; i++) {
if (sinfo.quanta[i] == dmrginp.molecule_quantum()) {
Matrix& h = system.get_op_rep(HAM, hq)->operator_element(i,i);
DiagonalMatrix energies(h.Nrows()); energies = 0.0;
Matrix vec(h.Nrows(), h.Ncols()); vec = 0.0;
diagonalise(h, energies, vec);
for (int x=0; x<nroots; x++)
pout << "fullci energy "<< energies(x+1)<<endl;
if (mpigetrank() == 0)
{
#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+1);
fwrite( &e, 1, sizeof(double), f);
}
fclose(f);
}
return;
}
}
pout << "The wavefunction symmetry is not possible with the orbitals supplied."<<endl;
abort();
#ifndef SERIAL
}
#endif
}