forked from sanshar/Block
/
save_load_block.C
366 lines (301 loc) · 12.7 KB
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save_load_block.C
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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 "spinblock.h"
#include "wavefunction.h"
#include <boost/format.hpp>
#include <fstream>
#include <stdio.h>
#ifndef SERIAL
#include <boost/mpi.hpp>
#endif
#include "pario.h"
namespace SpinAdapted{
std::string SpinBlock::restore (bool forward, const vector<int>& sites, SpinBlock& b, int left, int right, char* name)
{
Timer disktimer;
std::string file;
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" );
p1out << "\t\t\t Restoring block file :: " << file << endl;
std::ifstream ifs(file.c_str(), std::ios::binary);
int lstate = left;
int rstate = right;
if (mpigetrank() == 0) {
StateInfo::restore(forward, sites, b.braStateInfo, lstate);
StateInfo::restore(forward, sites, b.ketStateInfo, rstate);
}
#ifndef SERIAL
mpi::communicator world;
mpi::broadcast(world, b.braStateInfo, 0);
mpi::broadcast(world, b.ketStateInfo, 0);
#endif
b.Load (ifs);
ifs.close();
return file;
}
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;
}
void SpinBlock::Save (std::ofstream &ofs)
{
dmrginp.diskio->start();
boost::archive::binary_oarchive save_block(ofs);
save_block << *this;
dmrginp.diskio->stop();
}
//helper function
void SpinBlock::Load (std::ifstream & ifs)
{
dmrginp.diskio->start();
boost::archive::binary_iarchive load_block(ifs);
load_block >> *this;
dmrginp.diskio->stop();
}
void SpinBlock::remove_normal_ops()
{
ops.erase(CRE_CRE);
ops.erase(CRE_DES);
}
void SpinBlock::sendcompOps(Op_component_base& opcomp, int I, int J, int optype, int compsite)
{
#ifndef SERIAL
boost::mpi::communicator world;
std::vector<boost::shared_ptr<SparseMatrix> > oparray = opcomp.get_element(I,J);
for(int i=0; i<oparray.size(); i++) {
world.send(processorindex(compsite), optype+i*10+1000*J+100000*I, *oparray[i]);
}
#endif
}
void SpinBlock::recvcompOps(Op_component_base& opcomp, int I, int J, int optype)
{
#ifndef SERIAL
boost::mpi::communicator world;
std::vector<boost::shared_ptr<SparseMatrix> > oparray = opcomp.get_element(I,J);
for(int i=0; i<oparray.size(); i++) {
world.recv(processorindex(trimap_2d(I, J, dmrginp.last_site())), optype+i*10+1000*J+100000*I, *oparray[i]);
}
#endif
}
void SpinBlock::addAdditionalCompOps()
{
#ifndef SERIAL
boost::mpi::communicator world;
if (world.size() == 1)
return; //there is no need to have additional compops
int length = dmrginp.last_site();
if (!ops[CRE]->is_local()) {
for(int i=0; i<get_sites().size(); i++) {
if (ops[CRE]->has(sites[i])) {
if (processorindex(sites[i]) != mpigetrank()) ops[CRE]->add_local_indices(sites[i]);
ops[CRE]->set_local() = true;
mpi::broadcast(world, *(ops[CRE]->get_element(sites[i])[0]), processorindex(sites[i]));
}
}
}
if (has(DES)) {
if (!ops[DES]->is_local()) {
for(int i=0; i<get_sites().size(); i++) {
if (ops[DES]->has(sites[i])) {
if (processorindex(sites[i]) != mpigetrank()) ops[DES]->add_local_indices(sites[i]);
ops[DES]->set_local() = true;
mpi::broadcast(world, *(ops[DES]->get_element(sites[i])[0]), processorindex(sites[i]));
}
}
}
}
if(dmrginp.calc_type() == MPS_NEVPT)
{
// if ( has(CDD_CRE_DESCOMP))
// if (!ops[CDD_CRE_DESCOMP]->is_local) {
// for(int i=0; i<get_sites().size(); i++) {
// if (ops[CDD_CRE_DESCOMP]->has(sites[i])) {
// if (processorindex(sites[i]) != mpigetrank()) ops[CDD_CRE_DESCOMP]->add_local_indices(sites[i]);
// ops[CDD_CRE_DESCOMP]->set_local() = true;
// mpi::broadcast(world, *(ops[CDD_CRE_DESCOMP]->get_element(sites[i])[0]), processorindex(sites[i]));
// }
// }
// }
return ;
}
vector<int> dotindice;
dotindice.push_back((sites[0] == 0) ? complementary_sites[0] : complementary_sites[complementary_sites.size()-1]);
if (!dmrginp.spinAdapted()) { // when non-spinadapted, sites are spin orbitals
dotindice.push_back((sites[0] == 0) ? complementary_sites[1] : complementary_sites[complementary_sites.size()-2]);
}
for (int idx = 0; idx < dotindice.size(); ++idx) {
int dotopindex = dotindice[idx];
for (int i=0; i<complementary_sites.size(); i++) {
int compsite = complementary_sites[i];
if (std::find(dotindice.begin(), dotindice.end(), compsite) != dotindice.end())
continue;
int I = (compsite > dotopindex) ? compsite : dotopindex;
int J = (compsite > dotopindex) ? dotopindex : compsite;
if (processorindex(compsite) == processorindex(trimap_2d(I, J, length)))
continue;
if (processorindex(compsite) == mpigetrank()) {
//this will potentially receive some ops
bool other_proc_has_ops = true;
world.recv(processorindex(trimap_2d(I, J, length)), 0, other_proc_has_ops);
if (other_proc_has_ops) {
ops[CRE_DESCOMP]->add_local_indices(I, J);
recvcompOps(*ops[CRE_DESCOMP], I, J, CRE_DESCOMP);
}
other_proc_has_ops = true;
world.recv(processorindex(trimap_2d(I, J, length)), 0, other_proc_has_ops);
if (other_proc_has_ops) {
ops[DES_DESCOMP]->add_local_indices(I, J);
recvcompOps(*ops[DES_DESCOMP], I, J, DES_DESCOMP);
}
if (has(DES)) {
other_proc_has_ops = true;
world.recv(processorindex(trimap_2d(I, J, length)), 0, other_proc_has_ops);
if (other_proc_has_ops) {
ops[CRE_CRECOMP]->add_local_indices(I, J);
recvcompOps(*ops[CRE_CRECOMP], I, J, CRE_CRECOMP);
}
other_proc_has_ops = true;
world.recv(processorindex(trimap_2d(I, J, length)), 0, other_proc_has_ops);
if (other_proc_has_ops) {
ops[DES_CRECOMP]->add_local_indices(I, J);
recvcompOps(*ops[DES_CRECOMP], I, J, DES_CRECOMP);
}
}
}
else {
//this will potentially send some ops
if (processorindex(trimap_2d(I, J, length)) == mpigetrank()) {
bool this_proc_has_ops = ops[CRE_DESCOMP]->has_local_index(I, J);
world.send(processorindex(compsite), 0, this_proc_has_ops);
if (this_proc_has_ops) {
sendcompOps(*ops[CRE_DESCOMP], I, J, CRE_DESCOMP, compsite);
}
this_proc_has_ops = ops[DES_DESCOMP]->has_local_index(I, J);
world.send(processorindex(compsite), 0, this_proc_has_ops);
if (this_proc_has_ops) {
sendcompOps(*ops[DES_DESCOMP], I, J, DES_DESCOMP, compsite);
}
if (has(DES)) {
this_proc_has_ops = ops[CRE_CRECOMP]->has_local_index(I, J);
world.send(processorindex(compsite), 0, this_proc_has_ops);
if (this_proc_has_ops) {
sendcompOps(*ops[CRE_CRECOMP], I, J, CRE_CRECOMP, compsite);
}
this_proc_has_ops = ops[DES_CRECOMP]->has_local_index(I, J);
world.send(processorindex(compsite), 0, this_proc_has_ops);
if (this_proc_has_ops) {
sendcompOps(*ops[DES_CRECOMP], I, J, DES_CRECOMP, compsite);
}
}
}
else
continue;
}
}
}
#endif
}
void SpinBlock::transform_operators(std::vector<Matrix>& rotateMatrix)
{
StateInfo oldStateInfo = braStateInfo;
std::vector<SpinQuantum> newQuanta;
std::vector<int> newQuantaStates;
std::vector<int> newQuantaMap;
for (int Q = 0; Q < rotateMatrix.size (); ++Q)
{
if (rotateMatrix [Q].Ncols () != 0)
{
newQuanta.push_back (braStateInfo.quanta [Q]);
newQuantaStates.push_back (rotateMatrix [Q].Ncols ());
newQuantaMap.push_back (Q);
}
}
StateInfo newStateInfo = StateInfo (newQuanta, newQuantaStates, newQuantaMap);
build_and_renormalise_operators( rotateMatrix, &newStateInfo );
braStateInfo = newStateInfo;
braStateInfo.AllocatePreviousStateInfo ();
*braStateInfo.previousStateInfo = oldStateInfo;
ketStateInfo = braStateInfo;
for (int i = 0; i < newQuantaMap.size (); ++i) {
assert (braStateInfo.quanta [i] == oldStateInfo.quanta [newQuantaMap [i]]);
assert (ketStateInfo.quanta [i] == oldStateInfo.quanta [newQuantaMap [i]]);
}
tcpu = globaltimer.totalcputime(); twall= globaltimer.totalwalltime();
ecpu = globaltimer.elapsedcputime(); ewall= globaltimer.elapsedwalltime();
p3out << "\t\t\t total elapsed time " << twall << " " << tcpu << " ... " << ewall << " " << ecpu << endl;
p1out << "\t\t\t Transforming to new basis " << endl;
Timer transformtimer;
renormalise_transform( rotateMatrix, &this->braStateInfo );
for (std::map<opTypes, boost::shared_ptr< Op_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (! it->second->is_core())
ops[it->first]->set_core(true);
this->direct = false;
ecpu = transformtimer.elapsedcputime();ewall= transformtimer.elapsedwalltime();
p3out << "\t\t\t transform time " << ewall << " " << ecpu << endl;
if (leftBlock)
leftBlock->clear();
if (rightBlock)
rightBlock->clear();
}
void SpinBlock::transform_operators(std::vector<Matrix>& leftrotateMatrix, std::vector<Matrix>& rightrotateMatrix, bool clearRightBlock, bool clearLeftBlock)
{
StateInfo oldbraStateInfo=braStateInfo, oldketStateInfo=ketStateInfo;
StateInfo newbraStateInfo, newketStateInfo;
StateInfo::transform_state(leftrotateMatrix, braStateInfo, newbraStateInfo);
StateInfo::transform_state(rightrotateMatrix, ketStateInfo, newketStateInfo);
build_and_renormalise_operators( leftrotateMatrix, &newbraStateInfo, rightrotateMatrix, &newketStateInfo );
braStateInfo = newbraStateInfo;
braStateInfo.AllocatePreviousStateInfo ();
*braStateInfo.previousStateInfo = oldbraStateInfo;
ketStateInfo = newketStateInfo;
ketStateInfo.AllocatePreviousStateInfo ();
*ketStateInfo.previousStateInfo = oldketStateInfo;
tcpu = globaltimer.totalcputime(); twall= globaltimer.totalwalltime();
ecpu = globaltimer.elapsedcputime(); ewall= globaltimer.elapsedwalltime();
p3out << "\t\t\t total elapsed time " << twall << " " << tcpu << " ... " << ewall << " " << ecpu << endl;
p1out << "\t\t\t Transforming to new basis " << endl;
Timer transformtimer;
renormalise_transform( leftrotateMatrix, &this->braStateInfo, rightrotateMatrix, &this->ketStateInfo );
for (std::map<opTypes, boost::shared_ptr< Op_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (! it->second->is_core())
ops[it->first]->set_core(true);
this->direct = false;
ecpu = transformtimer.elapsedcputime(); ewall= transformtimer.elapsedwalltime();
p3out << "\t\t\t transform time " << ewall << " " << ecpu << endl;
if (leftBlock && clearLeftBlock)
leftBlock->clear();
if (rightBlock && clearRightBlock)
rightBlock->clear();
}
}