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dmrg.C
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dmrg.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 <sched.h>
#include <unistd.h>
#include "IntegralMatrix.h"
#include <fstream>
#include "input.h"
#include "pario.h"
#include "global.h"
#include "orbstring.h"
#include "least_squares.h"
#include <include/communicate.h>
#include "sweepgenblock.h"
#include "stdlib.h"
#include "npdm.h"
#ifdef _OPENMP
#include <omp.h>
#ifdef _HAS_INTEL_MKL
#include "mkl.h"
#include "mkl_cblas.h"
#endif
#endif
//the following can be removed later
#include <boost/archive/binary_iarchive.hpp>
#include <boost/archive/binary_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>
#include <boost/archive/text_oarchive.hpp>
#include <boost/serialization/export.hpp>
#include <boost/format.hpp>
#include "Stackspinblock.h"
#include "StateInfo.h"
#include "operatorfunctions.h"
#include "solver.h"
#include "davidson.h"
#include "rotationmat.h"
#include "sweep.h"
#include "sweepCompress.h"
#include "sweepResponse.h"
#include "dmrg_wrapper.h"
#include "sweeponepdm.h"
#include "screen.h"
#ifndef SERIAL
#include <boost/mpi/environment.hpp>
#include <boost/mpi/communicator.hpp>
#include <boost/mpi.hpp>
#endif
#include "pario.h"
#include "Stackwavefunction.h"
#include "StateInfo.h"
#include "Stackdensity.h"
#include "initblocks.h"
#include <boost/filesystem.hpp>
#include "mps_nevpt.h"
#ifdef USE_BTAS
void calculateOverlap();
#endif
void dmrg(double sweep_tol);
void partialsweepDMRG(double sweep_tol);
void compress(double sweep_tol, int targetState, int baseState);
void responseSweep(double sweep_tol, int targetState, vector<int>& correctionVector, vector<int>& baseState);
void responsepartialSweep(double sweep_tol, int targetState, vector<int>& correctionVector, vector<int>& baseState);
void restart(double sweep_tol, bool reset_iter);
void dmrg_stateSpecific(double sweep_tol, int targetState);
void ReadInput(char* conf);
void fullrestartGenblock();
void Npdm(int pdm, bool restartpdm, bool transitionpdm);
void license() {
#ifndef MOLPRO
pout << "Block Copyright (C) 2012 Garnet K.-L. Chan"<<endl;
pout << "This program comes with ABSOLUTELY NO WARRANTY; for details see license file."<<endl;
pout << "This is free software, and you are welcome to redistribute it"<<endl;
pout << "under certain conditions; see license file for details."<<endl;
#endif
}
namespace SpinAdapted{
Timer globaltimer(false);
bool DEBUGWAIT = false;
bool DEBUG_MEMORY = false;
bool restartwarm = false;
double NUMERICAL_ZERO = 1e-15;
double BWPTenergy = 0.0;
std::vector<OneElectronArray> v_1;
std::vector<TwoElectronArray> v_2;
std::map<TwoPerturbType,PerturbTwoElectronArray> vpt_2;
OneElectronArray vpt_1;
std::vector<PairArray> v_cc;
std::vector<CCCCArray> v_cccc;
std::vector<CCCDArray> v_cccd;
std::vector<std::vector<StackSpinBlock> > singleSiteBlocks;
std::vector<double> coreEnergy;
std::vector<std::vector<std::vector<int> > > screened_cre;
std::vector<std::vector<std::vector<int> > > screened_credesdes;
std::vector< std::vector<std::vector<pair<int,int> > > > screened_credes;
std::vector< std::vector<std::vector<pair<int,int> > > > screened_credescomp;
std::vector< std::vector<std::vector<pair<int,int> > > > screened_desdes;
std::vector< std::vector<std::vector<pair<int,int> > > > screened_desdescomp;
Input dmrginp;
int CACHEBUFFER = 0;
int MAX_THRD = 1;
bool FULLRESTART;
bool RESTART;
bool BACKWARD;
bool reset_iter;
std::vector<int> NPROP;
int PROPBITLEN=1;
boost::interprocess::shared_memory_object segment(boost::interprocess::open_or_create, ("Integrals" + to_string(time(NULL) % 1000000)).c_str(), boost::interprocess::read_write);
boost::interprocess::mapped_region region;
std::vector<StackAllocator<double> > Stackmem;
#ifndef SERIAL
boost::mpi::communicator calc;
MPI_Comm Calc;
#endif
}
using namespace SpinAdapted;
#ifndef SERIAL
void sleepBarrier(boost::mpi::communicator world, int tag, double psleep)
{
int size = world.size(), rank = world.rank();
if (size == 1)
return;
int mask = 1;
while (mask < size) {
int dst = (rank + mask) % size;
int src = (rank - mask + size) % size;
string s = "h";
boost::mpi::request r = world.isend(dst, tag, s);
//req = comm.isend(None, dst, tag);
while (! world.iprobe(src, tag))
sleep(psleep);
world.recv(src, tag, s);
r.wait();
mask *= 2;
}
}
#endif
int calldmrg(char* input, char* output)
{
srand(1000);
streambuf *backup;
backup = cout.rdbuf();
ofstream file;
if (output != 0) {
file.open(output);
pout.rdbuf(file.rdbuf());
}
license();
#ifndef SERIAL
boost::mpi::communicator world;
#endif
ReadInput(input);
dmrginp.matmultFlops.resize(numthrds, 0.);
int size = 1, rank =0;
#ifndef SERIAL
size = world.size(); rank = world.rank();
MPI_Group orig_group, calc_group;
MPI_Comm_group(MPI_COMM_WORLD, &orig_group);
std::vector<int>& m_calc_procs = dmrginp.calc_procs();
//Make the new mpi comm which only has the calc procs
if (find(m_calc_procs.begin(), m_calc_procs.end(), rank)!=m_calc_procs.end()) {
string& lprefix = dmrginp.load_prefix();
string& sprefix = dmrginp.save_prefix();
string oldrank = str(boost::format("%s%i") %"/node" % rank);
string newrank = str(boost::format("%s%i") %"/node" % (find(m_calc_procs.begin(), m_calc_procs.end(), rank) - m_calc_procs.begin()));
int index=0; index = lprefix.find(oldrank, index);
lprefix.replace(index, oldrank.length(), newrank);
int index2=0; index2 = sprefix.find(oldrank, index2);
sprefix.replace(index2, oldrank.length(), newrank);
MPI_Comm_split(MPI_COMM_WORLD, 0, find(m_calc_procs.begin(), m_calc_procs.end(), rank) - m_calc_procs.begin(), &Calc);
}
else
MPI_Comm_split(MPI_COMM_WORLD, MPI_UNDEFINED, 0, &Calc);
calc = boost::mpi::communicator(Calc, boost::mpi::comm_attach);
cpu_set_t *oldmask, newmask;
int oldset, newset;
//if only a subset of processors are being used, then unset processor affinity
if (m_calc_procs.size() < world.size()) {
sched_getaffinity(0, oldset, oldmask);
CPU_ZERO( &newmask);
int maxcpus = 2500;
for (int i=0; i<2500; i++)
CPU_SET(i, &newmask);
int success = sched_setaffinity(0, sizeof(&newmask), &newmask);
if (success == -1) {
cout << world.rank()<<endl;
}
}
#endif
#ifndef SERIAL
if (find(m_calc_procs.begin(), m_calc_procs.end(), rank)!=m_calc_procs.end()) {
#endif
MAX_THRD = dmrginp.thrds_per_node()[mpigetrank()];
int mkl_thrd = dmrginp.mkl_thrds();
#ifndef SERIAL
char processor_name[MPI_MAX_PROCESSOR_NAME];
int name_len;
MPI_Get_processor_name(processor_name, &name_len);
for (int i=0; i<calc.size(); i++) {
if (mpigetrank() == i) {
cout << "processor: "<<rank<<" numthrds: "<<MAX_THRD<<" node name: "<<processor_name<<endl;
}
calc.barrier();
}
#endif
#ifdef _OPENMP
omp_set_num_threads(MAX_THRD);
#ifdef _HAS_INTEL_MKL
mkl_set_num_threads(mkl_thrd);
mkl_set_dynamic(0);
#endif
omp_set_nested(1);
#endif
cout.precision (12);
cout << std::fixed;
cout <<"allocating " <<dmrginp.getMemory()<<" doubles "<<endl;
double* stackmemory = new double[dmrginp.getMemory()];
Stackmem.resize(numthrds);
Stackmem[0].data = stackmemory;
Stackmem[0].size = dmrginp.getMemory();
//************
//memset(stackmemory, 0, dmrginp.getMemory()*sizeof(double));
dmrginp.initCumulTimer();
pout << "**** STACK MEMORY REMAINING ***** "<<1.0*(Stackmem[0].size-Stackmem[0].memused)*sizeof(double)/1.e9<<" GB"<<endl;
double sweep_tol = 1e-7;
sweep_tol = dmrginp.get_sweep_tol();
bool direction;
int restartsize;
SweepParams sweepParams;
SweepParams sweep_copy;
bool direction_copy; int restartsize_copy;
Matrix O, H;
//switch(dmrginp.calc_type()) {
if (dmrginp.calc_type() == COMPRESS)
{
bool direction; int restartsize;
//sweepParams.restorestate(direction, restartsize);
//sweepParams.set_sweep_iter() = 0;
restartsize = 0;
int targetState, baseState, correctionVector, firstorderstate;
{
direction = true;
//base state is always defined
baseState = dmrginp.baseStates()[0];
//if targetstate is given use it otherwise use basestate+1
if(dmrginp.targetState() == -1)
targetState = dmrginp.baseStates()[0]+1;
else
targetState = dmrginp.targetState();
algorithmTypes atype = dmrginp.algorithm_method();
dmrginp.set_algorithm_method() = ONEDOT;
//initialize state info and canonicalize wavefunction is always done using onedot algorithm
if (mpigetrank()==0) {
Sweep::InitializeStateInfo(sweepParams, direction, baseState);
Sweep::InitializeStateInfo(sweepParams, !direction, baseState);
Sweep::CanonicalizeWavefunction(sweepParams, direction, baseState);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, baseState);
Sweep::CanonicalizeWavefunction(sweepParams, direction, baseState);
}
dmrginp.set_algorithm_method() = atype;
}
//this genblock is required to generate all the nontranspose operators
dmrginp.setimplicitTranspose() = false;
SweepGenblock::do_one(sweepParams, false, false, false, restartsize, baseState, baseState);
compress(sweep_tol, targetState, baseState);
}
else if (dmrginp.calc_type() == RESPONSEBW)
{
//compressing the V|\Psi_0>, here \Psi_0 is the basestate and
//its product with V will have a larger bond dimension and is being compressed
//it is called the target state
//dmrginp.setimplicitTranspose() = false;
sweepParams.restorestate(direction, restartsize);
algorithmTypes atype = dmrginp.algorithm_method();
dmrginp.set_algorithm_method() = ONEDOT;
if (mpigetrank()==0 && !RESTART && !FULLRESTART && dmrginp.get_sweep_type() != FULL) {
for (int l=0; l<dmrginp.projectorStates().size(); l++) {
Sweep::InitializeStateInfo(sweepParams, direction, dmrginp.projectorStates()[l]);
Sweep::InitializeStateInfo(sweepParams, !direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.projectorStates()[l]);
}
for (int l=0; l<dmrginp.baseStates().size(); l++) {
Sweep::InitializeStateInfo(sweepParams, direction, dmrginp.baseStates()[l]);
Sweep::InitializeStateInfo(sweepParams, !direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.baseStates()[l]);
}
}
dmrginp.set_algorithm_method() = atype;
pout << "DONE COMPRESSING THE CORRECTION VECTOR"<<endl;
pout << "NOW WE WILL OPTIMIZE THE RESPONSE WAVEFUNCTION"<<endl;
//finally now calculate the response state
if (dmrginp.get_sweep_type() == FULL)
responseSweep(sweep_tol, dmrginp.targetState(), dmrginp.projectorStates(), dmrginp.baseStates());
else
responsepartialSweep(sweep_tol, dmrginp.targetState(), dmrginp.projectorStates(), dmrginp.baseStates());
}
else if (dmrginp.calc_type() == RESPONSE || dmrginp.calc_type() == RESPONSELCC || dmrginp.calc_type() == RESPONSEAAAV || dmrginp.calc_type() == RESPONSEAAAC)
{
//compressing the V|\Psi_0>, here \Psi_0 is the basestate and
//its product with V will have a larger bond dimension and is being compressed
//it is called the target state
//dmrginp.setimplicitTranspose() = false;
sweepParams.restorestate(direction, restartsize);
algorithmTypes atype = dmrginp.algorithm_method();
dmrginp.set_algorithm_method() = ONEDOT;
if (mpigetrank()==0 && !RESTART && !FULLRESTART && dmrginp.get_sweep_type() == FULL) {
for (int l=0; l<dmrginp.projectorStates().size(); l++) {
Sweep::InitializeStateInfo(sweepParams, direction, dmrginp.projectorStates()[l]);
Sweep::InitializeStateInfo(sweepParams, !direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, dmrginp.projectorStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.projectorStates()[l]);
}
for (int l=0; l<dmrginp.baseStates().size(); l++) {
Sweep::InitializeStateInfo(sweepParams, direction, dmrginp.baseStates()[l]);
Sweep::InitializeStateInfo(sweepParams, !direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, dmrginp.baseStates()[l]);
Sweep::CanonicalizeWavefunction(sweepParams, direction, dmrginp.baseStates()[l]);
}
}
dmrginp.set_algorithm_method() = atype;
pout << "DONE COMPRESSING THE CORRECTION VECTOR"<<endl;
pout << "NOW WE WILL OPTIMIZE THE RESPONSE WAVEFUNCTION"<<endl;
//finally now calculate the response state
if (dmrginp.get_sweep_type() == FULL)
responseSweep(sweep_tol, dmrginp.targetState(), dmrginp.projectorStates(), dmrginp.baseStates());
else
responsepartialSweep(sweep_tol, dmrginp.targetState(), dmrginp.projectorStates(), dmrginp.baseStates());
}
else if (dmrginp.calc_type() == CALCOVERLAP)
{
pout.precision(12);
if (mpigetrank() == 0) {
for (int istate = 0; istate<dmrginp.nroots(); istate++) {
bool direction;
int restartsize;
sweepParams.restorestate(direction, restartsize);
Sweep::InitializeStateInfo(sweepParams, !direction, istate);
Sweep::InitializeStateInfo(sweepParams, direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, direction, istate);
}
for (int istate = 0; istate<dmrginp.nroots(); istate++)
for (int j=istate; j<dmrginp.nroots() ; j++) {
int integralIndex = 0;
Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, j, istate, integralIndex);
Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, j, istate, integralIndex);
}
//Sweep::calculateAllOverlap(O);
}
}
else if (dmrginp.calc_type() == CALCHAMILTONIAN)
{
pout.precision(12);
for (int istate = 0; istate<dmrginp.nroots(); istate++) {
bool direction;
int restartsize;
sweepParams.restorestate(direction, restartsize);
if (mpigetrank() == 0) {
Sweep::InitializeStateInfo(sweepParams, !direction, istate);
Sweep::InitializeStateInfo(sweepParams, direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, direction, istate);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, istate);
}
}
//Sweep::calculateHMatrixElements(H);
pout << "overlap "<<endl<<O<<endl;
pout << "hamiltonian "<<endl<<H<<endl;
}
else if (dmrginp.calc_type() == DMRG ||
dmrginp.calc_type() == ONEPDM ||
dmrginp.calc_type() == TWOPDM ||
dmrginp.calc_type() == THREEPDM ||
dmrginp.calc_type() == TRANSITION_ONEPDM ||
dmrginp.calc_type() == TRANSITION_TWOPDM ||
dmrginp.calc_type() == TRANSITION_THREEPDM)
{
if (dmrginp.get_sweep_type() != FULL)
partialsweepDMRG(sweep_tol);
else {
if (RESTART && !FULLRESTART)
restart(sweep_tol, reset_iter);
else if (FULLRESTART) {
fullrestartGenblock();
reset_iter = true;
sweepParams.restorestate(direction, restartsize);
if (!direction) {
double last_fe = Sweep::do_one(sweepParams, false, direction, true, restartsize);
}
sweepParams.calc_niter();
sweepParams.savestate(direction, restartsize);
restart(sweep_tol, reset_iter);
}
else if (BACKWARD) {
fullrestartGenblock();
reset_iter = true;
sweepParams.restorestate(direction, restartsize);
sweepParams.calc_niter();
sweepParams.savestate(direction, restartsize);
restart(sweep_tol, reset_iter);
}
else
dmrg(sweep_tol);
}
if (dmrginp.calc_type() == ONEPDM)
Npdm::npdm(NPDM_ONEPDM);
//Npdm(1, false, false);
if (dmrginp.calc_type() == TRANSITION_ONEPDM)
Npdm::npdm(NPDM_ONEPDM, true);
if (dmrginp.calc_type() == TWOPDM)
Npdm::npdm(NPDM_TWOPDM);
if (dmrginp.calc_type() == TRANSITION_TWOPDM)
Npdm::npdm(NPDM_TWOPDM, true);
if (dmrginp.calc_type() == THREEPDM)
Npdm::npdm(NPDM_THREEPDM);
if (dmrginp.calc_type() == TRANSITION_THREEPDM)
Npdm::npdm(NPDM_THREEPDM,true);
}
else if (dmrginp.calc_type() ==FCI) {
Sweep::fullci(sweep_tol);
}
else if (dmrginp.calc_type() == TINYCALC) {
Sweep::tiny(sweep_tol);
}
else if (dmrginp.calc_type() == RESTART_ONEPDM) {
Npdm::npdm(NPDM_ONEPDM);
}
else if (dmrginp.calc_type() == RESTART_T_ONEPDM) {
Npdm::npdm(NPDM_ONEPDM,true);
}
else if (dmrginp.calc_type() == RESTART_TWOPDM) {
Npdm::npdm(NPDM_TWOPDM);
}
else if (dmrginp.calc_type() == RESTART_T_TWOPDM) {
Npdm::npdm(NPDM_TWOPDM,true);
}
else if (dmrginp.calc_type() == RESTART_THREEPDM) {
Npdm::npdm(NPDM_THREEPDM);
}
else if (dmrginp.calc_type() == RESTART_T_THREEPDM) {
Npdm::npdm(NPDM_THREEPDM,true);
}
else if (dmrginp.calc_type() == MPS_NEVPT || dmrginp.calc_type() == RESTART_MPS_NEVPT){
mps_nevpt::mps_nevpt(sweep_tol);
}
else {
pout << "Invalid calculation types" << endl; abort();
}
/*
case (TWOPDM):
Npdm::npdm(NPDM_TWOPDM);
break;
case (THREEPDM):
Npdm::npdm(NPDM_THREEPDM);
break;
case (FOURPDM):
Npdm::npdm(NPDM_FOURPDM);
break;
case (NEVPT2PDM):
Npdm::npdm(NPDM_NEVPT2);
break;
case(NEVPT2):
nevpt2::nevpt2();
break;
case (RESTART_ONEPDM):
Npdm::npdm(NPDM_ONEPDM,true);
if (dmrginp.hamiltonian() == BCS) {
Npdm::npdm(NPDM_PAIRMATRIX,true);
}
break;
case (RESTART_TWOPDM):
Npdm::npdm(NPDM_TWOPDM,true);
break;
case (RESTART_THREEPDM):
Npdm::npdm(NPDM_THREEPDM,true);
break;
case (RESTART_FOURPDM):
Npdm::npdm(NPDM_FOURPDM,true);
break;
case (RESTART_NEVPT2PDM):
Npdm::npdm(NPDM_NEVPT2,true);
break;
case (TRANSITION_ONEPDM):
Npdm::npdm(NPDM_ONEPDM,false,true);
if (dmrginp.hamiltonian() == BCS) {
Npdm::npdm(NPDM_PAIRMATRIX,true,true);
}
break;
case (TRANSITION_TWOPDM):
Npdm::npdm(NPDM_TWOPDM,false,true);
break;
case (RESTART_T_ONEPDM):
Npdm::npdm(NPDM_ONEPDM,true,true);
if (dmrginp.hamiltonian() == BCS) {
Npdm::npdm(NPDM_PAIRMATRIX,true,true);
}
break;
case (RESTART_T_TWOPDM):
Npdm::npdm(NPDM_TWOPDM,true,true);
break;
case(RESTART_NEVPT2):
nevpt2::nevpt2_restart();
break;
*/
cout.rdbuf(backup);
double cputime = globaltimer.totalcputime();
double walltime = globaltimer.totalwalltime();
pout << setprecision(3) <<"\n\n\t\t\t BLOCK CPU Time (seconds): " << cputime << endl;
pout << setprecision(3) <<"\t\t\t BLOCK Wall Time (seconds): " << walltime << endl;
delete [] stackmemory;
#ifndef SERIAL
}
//world.barrier();
sleepBarrier(world, 0, 10);
MPI_Comm_free(&Calc);
sched_setaffinity(0, sizeof(oldmask), oldmask);
#endif
#ifdef SERIAL
//Memory for integral was allocated by new[].
if(dmrginp.calc_type() == MPS_NEVPT)
delete[] v_1[0].set_data();
#endif
return 0;
}
void calldmrg_(char* input, char* output) {
int a;
//a=calldmrg("dmrg.inp",0);//, output);
a=calldmrg(input,0);//, output);
}
void fullrestartGenblock() {
SweepParams sweepParams, sweepParamsTmp;
bool direction; int restartsize;
//Temporary fix to restore sweep direction
//FIXME: NN wrote: please let me know if this makes some erroneous behaviors
sweepParamsTmp.restorestate(direction, restartsize);
sweepParams.set_sweep_iter() = 0;
sweepParams.current_root() = -1;
//direction = true;
restartsize = 0;
SweepGenblock::do_one(sweepParams, false, !direction, RESTART, restartsize, -1, -1);
sweepParams.restorestate(direction, restartsize);
sweepParams.set_sweep_iter()=0;
sweepParams.set_block_iter() = 0;
sweepParams.savestate(direction, restartsize);
}
void restart(double sweep_tol, bool reset_iter)
{
double last_fe = 100.;
double last_be = 100.;
double old_fe = 0.;
double old_be = 0.;
bool direction;
int restartsize;
SweepParams sweepParams;
bool dodiis = false;
int domoreIter = 2;
sweepParams.restorestate(direction, restartsize);
if (!dmrginp.setStateSpecific()) {
if(reset_iter) { //this is when you restart from the start of the sweep
sweepParams.set_sweep_iter() = 0;
sweepParams.set_restart_iter() = 0;
}
if (restartwarm)
last_fe = Sweep::do_one(sweepParams, true, direction, true, restartsize);
else
last_fe = Sweep::do_one(sweepParams, false, direction, true, restartsize);
while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) ||
(dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
{
old_fe = last_fe;
old_be = last_be;
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
last_be = Sweep::do_one(sweepParams, false, !direction, false, 0);
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
last_fe = Sweep::do_one(sweepParams, false, direction, false, 0);
}
}
else { //this is state specific calculation
const int nroots = dmrginp.nroots();
bool direction;
int restartsize;
sweepParams.restorestate(direction, restartsize);
//initialize state and canonicalize all wavefunctions
int currentRoot = sweepParams.current_root();
for (int i=0; i<nroots; i++) {
sweepParams.current_root() = i;
if (mpigetrank()==0) {
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
}
}
//now generate overlaps with all the previous wavefunctions
for (int i=0; i<currentRoot; i++) {
sweepParams.current_root() = i;
if (mpigetrank()==0) {
for (int j=0; j<i; j++) {
int integralIndex = 0;
Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
}
}
}
sweepParams.current_root() = currentRoot;
if (sweepParams.current_root() <0) {
p1out << "This is most likely not a restart calculation and should be done without the restart command!!"<<endl;
p1out << "Aborting!!"<<endl;
exit(0);
}
pout << "RESTARTING STATE SPECIFIC CALCULATION OF STATE "<<sweepParams.current_root()<<" AT SWEEP ITERATION "<<sweepParams.get_sweep_iter()<<endl;
//this is so that the iteration is not one ahead after generate block for restart
--sweepParams.set_sweep_iter(); sweepParams.savestate(direction, restartsize);
for (int i=sweepParams.current_root(); i<nroots; i++) {
sweepParams.current_root() = i;
p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;
if (mpigetrank()==0) {
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
for (int j=0; j<i ; j++) {
int integralIndex = 0;
Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
}
}
SweepGenblock::do_one(sweepParams, false, !direction, false, 0, i, i);
p1out << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<endl;
dmrg_stateSpecific(sweep_tol, i);
p1out << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<" FINSIHED"<<endl;
sweepParams.set_sweep_iter() = 0;
sweepParams.set_restart_iter() = 0;
sweepParams.savestate(!direction, restartsize);
}
p1out << "ALL STATE SPECIFIC CALCUALTIONS FINISHED"<<endl;
}
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter()){
pout << "\n\t\t\t Maximum sweep iterations achieved " << std::endl;
}
}
void dmrg(double sweep_tol)
{
double last_fe = 10.e6;
double last_be = 10.e6;
double old_fe = 0.;
double old_be = 0.;
SweepParams sweepParams;
int old_states=sweepParams.get_keep_states();
int new_states;
double old_error=0.0;
double old_energy=0.0;
// warm up sweep ...
bool dodiis = false;
int domoreIter = 0;
bool direction;
//this is regular dmrg calculation
if(!dmrginp.setStateSpecific()) {
sweepParams.current_root() = -1;
last_fe = Sweep::do_one(sweepParams, true, true, false, 0);
direction = false;
while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) ||
(dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
{
old_fe = last_fe;
old_be = last_be;
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
last_be = Sweep::do_one(sweepParams, false, false, false, 0);
direction = true;
pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
//For obtaining the extrapolated energy
old_states=sweepParams.get_keep_states();
new_states=sweepParams.get_keep_states_ls();
last_fe = Sweep::do_one(sweepParams, false, true, false, 0);
direction = false;
new_states=sweepParams.get_keep_states();
pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
if (domoreIter == 2) {
dodiis = true;
break;
}
}
}
else { //this is state specific calculation
const int nroots = dmrginp.nroots();
bool direction=true;
int restartsize;
//sweepParams.restorestate(direction, restartsize);
//sweepParams.set_sweep_iter() = 0;
//sweepParams.set_restart_iter() = 0;
algorithmTypes atype;
pout << "STARTING STATE SPECIFIC CALCULATION "<<endl;
for (int i=0; i<nroots; i++) {
atype = dmrginp.algorithm_method();
dmrginp.set_algorithm_method() = ONEDOT;
sweepParams.current_root() = i;
p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;
if (mpigetrank()==0) {
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
}
for (int j=0; j<i ; j++) {
int integralIndex = 0;
Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
}
dmrginp.set_algorithm_method() = atype;
p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;
SweepGenblock::do_one(sweepParams, false, !direction, false, 0, i, i);
sweepParams.set_sweep_iter() = 0;
sweepParams.set_restart_iter() = 0;
sweepParams.savestate(!direction, restartsize);
pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<endl;
dmrg_stateSpecific(sweep_tol, i);
pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<" FINSIHED"<<endl;
}
pout << "ALL STATE SPECIFIC CALCUALTIONS FINISHED"<<endl;
}
}
void partialsweepDMRG(double sweep_tol)
{
double last_fe = 10.e6;
double last_be = 10.e6;
double old_fe = 0.;
double old_be = 0.;
SweepParams sweepParams;
int old_states=sweepParams.get_keep_states();
int new_states;
double old_error=0.0;
double old_energy=0.0;
// warm up sweep ...
bool dodiis = false;
int domoreIter = 0;
bool direction=true;
int restartsize = 0;
if (RESTART)
sweepParams.restorestate(direction, restartsize);
else if (FULLRESTART)
fullrestartGenblock();
//this is regular dmrg calculation
if(!dmrginp.setStateSpecific()) {
if (!( (RESTART) && sweepParams.get_sweep_iter() >= 2)) {
sweepParams.current_root() = -1;
dmrginp.get_sweep_type() = FULL;
if (FULLRESTART)
last_fe = Sweep::do_one(sweepParams, false, direction, false, 0);
else
last_fe = Sweep::do_one(sweepParams, true, direction, false, 0);
last_be = Sweep::do_one(sweepParams, false, !direction, false, 0);
dmrginp.get_sweep_type() = PARTIAL;
}
while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) ||
(dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
{
old_fe = last_fe;
old_be = last_be;
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
last_be = Sweep::do_one_partial(sweepParams, false, direction, false, 0);
direction = !direction;
//last_be = Sweep::do_one_partial(sweepParams, false, true, false, 0);
//direction = true;
pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
break;
//For obtaining the extrapolated energy
old_states=sweepParams.get_keep_states();
new_states=sweepParams.get_keep_states_ls();
last_fe = Sweep::do_one_partial(sweepParams, false, direction, false, 0);
direction = !direction;
//last_fe = Sweep::do_one_partial(sweepParams, false, false, false, 0);
//direction = false;
new_states=sweepParams.get_keep_states();
pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
if (domoreIter == 2) {
dodiis = true;
break;
}
}
if (!direction)
Sweep::do_one_partial(sweepParams, false, false, false, 0);
//do two final full sweeps to store the rotation matrices
dmrginp.get_sweep_type() = FULL;
sweepParams.set_backward_starting_size() = 1;
last_fe = Sweep::do_one(sweepParams, false, true, false, 0);
last_be = Sweep::do_one(sweepParams, false, false, false, 0);
dmrginp.get_sweep_type() = PARTIAL;
}
else { //this is state specific calculation
const int nroots = dmrginp.nroots();
bool direction=true;
int restartsize;
//sweepParams.restorestate(direction, restartsize);
//sweepParams.set_sweep_iter() = 0;
//sweepParams.set_restart_iter() = 0;
algorithmTypes atype;
pout << "STARTING STATE SPECIFIC CALCULATION "<<endl;
for (int i=0; i<nroots; i++) {
atype = dmrginp.algorithm_method();
dmrginp.set_algorithm_method() = ONEDOT;
sweepParams.current_root() = i;
p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;
if (mpigetrank()==0) {
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, direction, i);
Sweep::InitializeStateInfo(sweepParams, !direction, i);
}
for (int j=0; j<i ; j++) {
int integralIndex = 0;
Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
}
dmrginp.set_algorithm_method() = atype;
p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;
SweepGenblock::do_one(sweepParams, false, !direction, false, 0, i, i);
sweepParams.set_sweep_iter() = 0;
sweepParams.set_restart_iter() = 0;
sweepParams.savestate(!direction, restartsize);
pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<endl;
dmrg_stateSpecific(sweep_tol, i);
pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<" FINSIHED"<<endl;
}