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491 lines (411 loc) · 16.1 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 "density.h"
#include "wavefunction.h"
#include "operatorloops.h"
#include "operatorfunctions.h"
#ifdef _OPENMP
#include <omp.h>
#else
#define omp_get_thread_num() 0
#endif
#include "guess_wavefunction.h"
#include "distribute.h"
#include <boost/format.hpp>
#include "pario.h"
namespace SpinAdapted{
using namespace operatorfunctions;
void DensityMatrix::makedensitymatrix(const std::vector<Wavefunction>& wave_solutions, SpinBlock &big,
const std::vector<double> &wave_weights, const double noise, const double additional_noise, bool warmup)
{
for(int i=0;i<wave_weights.size()&& mpigetrank() == 0;++i) {
makedensitymatrix(wave_solutions[i], big, wave_weights[i]);
}
#ifndef SERIAL
boost::mpi::communicator world;
boost::mpi::broadcast(world, *this, 0);
#endif
if(noise > NUMERICAL_ZERO) {
/* check normalisation */
double norm = 0.0;
for(int lQ=0;lQ<nrows();++lQ)
if(allowed(lQ,lQ))
for(int i=0;i<(*this)(lQ,lQ).Nrows();++i)
norm += (*this)(lQ,lQ)(i+1,i+1);
p2out << "\t\t\t norm before modification " << norm << endl;
int nroots = wave_solutions.size();
#ifndef SERIAL
boost::mpi::communicator world;
boost::mpi::broadcast(world, nroots, 0);
#endif
for (int i=0; i<nroots; i++) {
this->add_onedot_noise(wave_solutions[i], big, (1.0*noise)/nroots);
}
norm = 0.0;
for(int lQ=0;lQ<nrows();++lQ)
if(this->allowed(lQ,lQ))
for(int i=0;i<(*this)(lQ,lQ).Nrows();++i)
norm += (*this)(lQ,lQ)(i+1,i+1);
p2out << "\t\t\t norm after modification " << norm << endl;
}
if(additional_noise > NUMERICAL_ZERO) {
int nroots = wave_solutions.size();
#ifndef SERIAL
boost::mpi::communicator world;
boost::mpi::broadcast(world, nroots, 0);
#endif
for (int i=0; i<nroots; i++) {
this->add_twodot_noise(big, (1.0*noise)/nroots);
}
}
}
void DensityMatrix::makedensitymatrix(const Wavefunction& wave_solution, SpinBlock &big,
const double &wave_weight)
{
MultiplyProduct (wave_solution, Transpose(const_cast<Wavefunction&> (wave_solution)), *this, wave_weight);
}
void DensityMatrix::add_twodot_noise(const SpinBlock &big, const double noise)
{
p1out << "\t\t\t adding noise " << noise << endl;
double norm = 0.0;
for(int lQ=0;lQ<this->nrows();++lQ)
for(int rQ=0;rQ<this->ncols();++rQ)
if(this->allowed(lQ,rQ))
for(int i=0;i<(*this)(lQ,rQ).Nrows();++i)
norm += (*this)(lQ,rQ)(i+1,i+1);
p2out << "\t\t\t norm before modification " << norm << endl;
Wavefunction noiseMatrix;
double reweight = 0.;
DensityMatrix noisedm = *this;
noisedm.Clear();
vector<SpinQuantum> toadd;
{
int particlenumber = dmrginp.total_particle_number();
if (dmrginp.hamiltonian() == BCS) {
particlenumber /= 2;
} // FIXME do I need to use all particle numbers when doing BCS?
const int spinnumber = dmrginp.total_spin_number().getirrep();
const IrrepSpace& symmetrynumber = dmrginp.total_symmetry_number();
toadd.push_back(SpinQuantum(particlenumber + 1, SpinSpace(spinnumber + 1), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber - 1, SpinSpace(spinnumber + 1), symmetrynumber));
if (spinnumber >= 1) {
toadd.push_back(SpinQuantum(particlenumber + 1, SpinSpace(spinnumber - 1), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber - 1, SpinSpace(spinnumber - 1), symmetrynumber));
}
toadd.push_back(SpinQuantum(particlenumber + 2, SpinSpace(spinnumber + 2), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber, SpinSpace(spinnumber + 2), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber - 2, SpinSpace(spinnumber + 2), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber + 2, SpinSpace(spinnumber), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber - 2, SpinSpace(spinnumber), symmetrynumber));
if (spinnumber >= 2) {
toadd.push_back(SpinQuantum(particlenumber + 2, SpinSpace(spinnumber - 2), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber, SpinSpace(spinnumber - 2), symmetrynumber));
toadd.push_back(SpinQuantum(particlenumber - 2, SpinSpace(spinnumber - 2), symmetrynumber));
}
}
for (int q = 0; q < toadd.size(); ++q)
{
noiseMatrix.initialise(toadd[q], &big, false);
noiseMatrix.Randomise();
double norm = DotProduct(noiseMatrix, noiseMatrix);
if (abs(norm) > NUMERICAL_ZERO)
{
Scale(1./sqrt(norm), noiseMatrix);
MultiplyProduct(noiseMatrix, Transpose(noiseMatrix), noisedm, noise/toadd.size());
noiseMatrix.CleanUp();
}
else
{
noiseMatrix.CleanUp();
//pout << "\t\t\t no noise for quantum " << toadd[q] << endl;
}
}
//Scale(1. - reweight, *this);
*this += noisedm;
norm = 0.0;
for(int lQ=0;lQ<this->nrows();++lQ)
for(int rQ=0;rQ<this->ncols();++rQ)
if(this->allowed(lQ,rQ))
for(int i=0;i<(*this)(lQ,rQ).Nrows();++i)
norm += (*this)(lQ,rQ)(i+1,i+1);
p2out << "\t\t\t norm after modification " << norm << endl;
}
DensityMatrix& DensityMatrix::operator+=(const DensityMatrix& other)
{
for (int i = 0; i < nrows(); ++i)
for (int j = 0; j < ncols(); ++j)
if (allowed(i, j))
{
assert(other.allowed(i, j));
MatrixScaleAdd(1., other.operator_element(i, j), operator_element(i, j));
}
return *this;
}
class onedot_noise_f
{
private:
const Wavefunction& wavefunction;
vector<DensityMatrix>& dm;
const SpinBlock& big;
const double scale;
const int num_threads;
opTypes optype, optype2;
bool distributed;
bool synced;
public:
onedot_noise_f(vector<DensityMatrix>& dm_, const Wavefunction& wavefunction_, const SpinBlock& big_, const double scale_, const int num_threads_)
: distributed(false), synced(true), wavefunction(wavefunction_), dm(dm_), big(big_), scale(scale_), num_threads(num_threads_) { }
void set_opType(const opTypes &optype_)
{
optype = optype_;
distributed = !big.get_leftBlock()->get_op_array(optype).is_local();
if(distributed) synced = false;
}
void operator()(const std::vector<boost::shared_ptr<SparseMatrix> >& opvec) const
{
if ((mpigetrank() == 0 || distributed))// && op.get_deltaQuantum().particleNumber != 0)
{
for (int opind=0; opind<opvec.size(); opind++) {
SparseMatrix& op = *opvec[opind];
#ifndef SERIAL
boost::mpi::communicator world;
if (op.get_orbs().size() == 1 && op.get_orbs()[0]%world.size() != mpigetrank())
continue;
#endif
vector<SpinQuantum> wQ = wavefunction.get_deltaQuantum();
vector<SpinQuantum> oQ = op.get_deltaQuantum();
vector<IrrepSpace> vec = wQ[0].get_symm() + oQ[0].get_symm();
vector<SpinSpace> spinvec = wQ[0].get_s()+oQ[0].get_s();
for (int k=0; k<wQ.size(); ++k)
for (int l=0; l<oQ.size(); ++l)
for (int j=0; j<vec.size(); j++)
for (int i=0; i<spinvec.size(); i++)
{
SpinQuantum q = SpinQuantum(wQ[k].get_n()+oQ[l].get_n(), spinvec[i], vec[j]);
const boost::shared_ptr<SparseMatrix> fullop = op.getworkingrepresentation(big.get_leftBlock());
if (dmrginp.hamiltonian() != BCS || q.get_n() <= dmrginp.effective_molecule_quantum().get_n()) {
Wavefunction opxwave = Wavefunction(q, &big, wavefunction.get_onedot());
opxwave.Clear();
TensorMultiply(big.get_leftBlock(), *fullop, &big, const_cast<Wavefunction&> (wavefunction), opxwave, dmrginp.molecule_quantum(), 1.0);
double norm = DotProduct(opxwave, opxwave);
if (abs(norm) > NUMERICAL_ZERO) {
Scale(1./sqrt(norm), opxwave);
MultiplyProduct(opxwave, Transpose(opxwave), dm[omp_get_thread_num()], scale);
}
}
q = SpinQuantum(wQ[k].get_n()-oQ[l].get_n(), spinvec[i], vec[j]);
if (dmrginp.hamiltonian() != BCS || q.get_n() >= 0) {
Wavefunction opxwave2 = Wavefunction(q, &big, wavefunction.get_onedot());
opxwave2.Clear();
TensorMultiply(big.get_leftBlock(),Transpose(*fullop),&big, const_cast<Wavefunction&> (wavefunction), opxwave2, dmrginp.molecule_quantum(), 1.0);
double norm = DotProduct(opxwave2, opxwave2);
if (abs(norm) >NUMERICAL_ZERO) {
Scale(1./sqrt(norm), opxwave2);
MultiplyProduct(opxwave2, Transpose(opxwave2), dm[omp_get_thread_num()], scale);
}
}
}
}
}
}
void syncaccumulate(int toproc = 0)
{
for(int i=1;i<num_threads;++i)
dm[0] += dm[i];
distributedaccumulate(dm[0]);
synced = true;
}
};
class onedot_noise_f_compression
{
private:
const Wavefunction& wavefunction;
vector<DensityMatrix>& dm;
const SpinBlock& big;
const double scale;
const int num_threads;
opTypes optype, optype2;
bool distributed;
bool synced;
public:
onedot_noise_f_compression(vector<DensityMatrix>& dm_, const Wavefunction& wavefunction_, const SpinBlock& big_, const double scale_, const int num_threads_)
: distributed(false), synced(true), wavefunction(wavefunction_), dm(dm_), big(big_), scale(scale_), num_threads(num_threads_) { }
void set_opType(const opTypes &optype_)
{
optype = optype_;
distributed = !big.get_leftBlock()->get_op_array(optype).is_local();
if(distributed) synced = false;
}
void operator()(const std::vector<boost::shared_ptr<SparseMatrix> >& opvec) const
{
if ((mpigetrank() == 0 || distributed))// && op.get_deltaQuantum().particleNumber != 0)
{
for (int opind=0; opind<opvec.size(); opind++) {
SparseMatrix& op = *opvec[opind];
#ifndef SERIAL
boost::mpi::communicator world;
if (op.get_orbs().size() == 1 && op.get_orbs()[0]%world.size() != mpigetrank())
continue;
#endif
vector<SpinQuantum> wQ = wavefunction.get_deltaQuantum();
vector<SpinQuantum> oQ = op.get_deltaQuantum();
vector<IrrepSpace> vec = wQ[0].get_symm() + oQ[0].get_symm();
vector<SpinSpace> spinvec = wQ[0].get_s()+oQ[0].get_s();
for (int k=0; k<wQ.size(); ++k)
for (int l=0; l<oQ.size(); ++l)
for (int j=0; j<vec.size(); j++)
for (int i=0; i<spinvec.size(); i++)
{
SpinQuantum q = SpinQuantum(wQ[k].get_n()+oQ[l].get_n(), spinvec[i], vec[j]);
const boost::shared_ptr<SparseMatrix> fullop = op.getworkingrepresentation(big.get_leftBlock());
if (dmrginp.hamiltonian() != BCS || q.get_n() <= dmrginp.effective_molecule_quantum().get_n()) {
Wavefunction opxwave;
opxwave.AllowQuantaFor(*big.get_braStateInfo().leftStateInfo, *big.get_ketStateInfo().rightStateInfo, std::vector<SpinQuantum>(1,q));opxwave.set_onedot(wavefunction.get_onedot());
opxwave.Clear();
TensorMultiply(big.get_leftBlock(), *fullop, &big, const_cast<Wavefunction&> (wavefunction), opxwave, oQ[l], 1.0);
double norm = DotProduct(opxwave, opxwave);
if (abs(norm) > NUMERICAL_ZERO) {
Scale(1./sqrt(norm), opxwave);
MultiplyProduct(opxwave, Transpose(opxwave), dm[omp_get_thread_num()], scale);
}
}
}
}
}
}
void syncaccumulate(int toproc = 0)
{
for(int i=1;i<num_threads;++i)
dm[0] += dm[i];
distributedaccumulate(dm[0]);
synced = true;
}
};
// accumulates into dm
void DensityMatrix::add_onedot_noise(const Wavefunction& wave_solution, SpinBlock& big, const double noise, bool act2siteops)
{
SpinBlock* leftBlock = big.get_leftBlock();
p1out << "\t\t\t Modifying density matrix " << endl;
//int maxt = 1;
vector<DensityMatrix> dmnoise(MAX_THRD, DensityMatrix(big.get_leftBlock()->get_stateInfo()));
for(int j=0;j<MAX_THRD;++j)
dmnoise[j].allocate(big.get_leftBlock()->get_stateInfo());
for(int j=0;j<MAX_THRD;++j)
dmnoise[j].Clear();
Wavefunction wave;
Wavefunction *wvptr = &wave;
if(mpigetrank() == 0)
wvptr = const_cast<Wavefunction*> (&wave_solution);
else
wvptr = &wave;
#ifndef SERIAL
boost::mpi::communicator world;
boost::mpi::broadcast(world, *wvptr, 0);
#endif
onedot_noise_f onedot_noise(dmnoise, *wvptr, big, 1., MAX_THRD);
if (leftBlock->has(CRE)) {
onedot_noise.set_opType(CRE);
for_all_multithread(leftBlock->get_op_array(CRE), onedot_noise);
}
if (dmrginp.hamiltonian() != HUBBARD) {
if (leftBlock->has(CRE_CRE)) {
onedot_noise.set_opType(CRE_CRE);
for_all_multithread(leftBlock->get_op_array(CRE_CRE), onedot_noise);
onedot_noise.set_opType(CRE_DES);
for_all_multithread(leftBlock->get_op_array(CRE_DES), onedot_noise);
} else if (leftBlock->has(DES_DESCOMP)) {
onedot_noise.set_opType(DES_DESCOMP);
for_all_multithread(leftBlock->get_op_array(DES_DESCOMP), onedot_noise);
onedot_noise.set_opType(CRE_DESCOMP);
for_all_multithread(leftBlock->get_op_array(CRE_DESCOMP), onedot_noise);
}
onedot_noise.syncaccumulate();
double norm = 0.0;
for(int lQ=0;lQ<dmnoise[0].nrows();++lQ)
if(this->allowed(lQ,lQ))
for(int i=0;i<(dmnoise[0])(lQ,lQ).Nrows();++i)
norm += (dmnoise[0])(lQ,lQ)(i+1,i+1);
if (norm > 1.0)
ScaleAdd(noise/norm, dmnoise[0], *this);
}
double norm = 0.0;
for(int lQ=0;lQ<nrows();++lQ)
if(this->allowed(lQ,lQ))
for(int i=0;i<(*this)(lQ,lQ).Nrows();++i)
norm += (*this)(lQ,lQ)(i+1,i+1);
p2out << "\t\t\t norm after modification " << norm << endl;
}
// accumulates into dm
void DensityMatrix::add_onedot_noise_forCompression(const Wavefunction& wave_solution, SpinBlock& big, const double noise)
{
SpinBlock* leftBlock = big.get_leftBlock();
p1out << "\t\t\t Modifying density matrix " << endl;
//int maxt = 1;
vector<DensityMatrix> dmnoise(MAX_THRD, DensityMatrix(big.get_leftBlock()->get_braStateInfo()));
for(int j=0;j<MAX_THRD;++j)
dmnoise[j].allocate(big.get_leftBlock()->get_braStateInfo());
for(int j=0;j<MAX_THRD;++j)
dmnoise[j].Clear();
Wavefunction wave;
Wavefunction *wvptr = &wave;
if(mpigetrank() == 0)
wvptr = const_cast<Wavefunction*> (&wave_solution);
else
wvptr = &wave;
#ifndef SERIAL
boost::mpi::communicator world;
boost::mpi::broadcast(world, *wvptr, 0);
#endif
onedot_noise_f_compression onedot_noise(dmnoise, *wvptr, big, 1., MAX_THRD);
if (leftBlock->has(CRE)) {
onedot_noise.set_opType(CRE);
for_all_multithread(leftBlock->get_op_array(CRE), onedot_noise);
}
if (leftBlock->has(DES)) {
onedot_noise.set_opType(DES);
for_all_multithread(leftBlock->get_op_array(DES), onedot_noise);
}
if (leftBlock->has(OVERLAP)) {
onedot_noise.set_opType(OVERLAP);
for_all_multithread(leftBlock->get_op_array(OVERLAP), onedot_noise);
}
if (dmrginp.hamiltonian() != HUBBARD) {
if (leftBlock->has(CRE_CRE)) {
onedot_noise.set_opType(CRE_CRE);
for_all_multithread(leftBlock->get_op_array(CRE_CRE), onedot_noise);
onedot_noise.set_opType(CRE_DES);
for_all_multithread(leftBlock->get_op_array(CRE_DES), onedot_noise);
}
else if (leftBlock->has(DES_DESCOMP)) {
onedot_noise.set_opType(DES_DESCOMP);
for_all_multithread(leftBlock->get_op_array(DES_DESCOMP), onedot_noise);
onedot_noise.set_opType(CRE_DESCOMP);
for_all_multithread(leftBlock->get_op_array(CRE_DESCOMP), onedot_noise);
}
if (leftBlock->has(DES_DES)) {
onedot_noise.set_opType(DES_DES);
for_all_multithread(leftBlock->get_op_array(DES_DES), onedot_noise);
onedot_noise.set_opType(DES_CRE);
for_all_multithread(leftBlock->get_op_array(DES_CRE), onedot_noise);
}
else if (leftBlock->has(CRE_CRECOMP)) {
onedot_noise.set_opType(CRE_CRECOMP);
for_all_multithread(leftBlock->get_op_array(CRE_CRECOMP), onedot_noise);
onedot_noise.set_opType(DES_CRECOMP);
for_all_multithread(leftBlock->get_op_array(DES_CRECOMP), onedot_noise);
}
}
onedot_noise.syncaccumulate();
double norm = 0.0;
for(int lQ=0;lQ<dmnoise[0].nrows();++lQ)
if(this->allowed(lQ,lQ))
for(int i=0;i<(dmnoise[0])(lQ,lQ).Nrows();++i)
norm += (dmnoise[0])(lQ,lQ)(i+1,i+1);
if (norm > 1.0)
ScaleAdd(noise/norm, dmnoise[0], *this);
}
}