/** evaluate everything before optimization */
void
QMCCostFunctionSingle::checkConfigurations() {
dG.resize(W.getTotalNum());
dL.resize(W.getTotalNum());
int numLocWalkers=W.getActiveWalkers();
Records.resize(numLocWalkers,6);
typedef MCWalkerConfiguration::Walker_t Walker_t;
MCWalkerConfiguration::iterator it(W.begin());
MCWalkerConfiguration::iterator it_end(W.end());
int nat = W.getTotalNum();
int iw=0;
int totalElements=W.getTotalNum()*OHMMS_DIM;
Etarget=0.0;
while(it != it_end) {
Walker_t& thisWalker(**it);
//clean-up DataSet to save re-used values
thisWalker.DataSet.clear();
//rewind the counter
thisWalker.DataSet.rewind();
//MCWalkerConfiguraton::registerData add distance-table data
W.registerData(thisWalker,thisWalker.DataSet);
Return_t* saved=Records[iw];
#if defined(QMC_COMPLEX)
app_error() << " Optimization is not working with complex wavefunctions yet" << endl;
app_error() << " Needs to fix TrialWaveFunction::evaluateDeltaLog " << endl;
Psi.evaluateDeltaLog(W, saved[LOGPSI_FIXED], saved[LOGPSI_FREE], dG, dL);
thisWalker.DataSet.add(&(dG[0][0]),&(dG[0][0])+totalElements);
#else
Psi.evaluateDeltaLog(W, saved[LOGPSI_FIXED], saved[LOGPSI_FREE], thisWalker.Drift, dL);
#endif
thisWalker.DataSet.add(dL.first_address(),dL.last_address());
Etarget += saved[ENERGY_TOT] = H.evaluate(W);
saved[ENERGY_FIXED] = H.getInvariantEnergy();
++it;
++iw;
}
//Need to sum over the processors
vector<Return_t> etemp(2);
etemp[0]=Etarget;
etemp[1]=static_cast<Return_t>(numLocWalkers);
myComm->allreduce(etemp);
Etarget = static_cast<Return_t>(etemp[0]/etemp[1]);
NumSamples = static_cast<int>(etemp[1]);
setTargetEnergy(Etarget);
ReportCounter=0;
}
/** evaluate everything before optimization */
void QMCCostFunctionOMP::checkConfigurations()
{
/* mmorales:
Since there are cases when memory is an issue (too many dets), the use of a buffer
is decoupled from the use of includeNonlocalH in the cost function. Without a buffer,
everything is recalculated.
Options:
- "yes" or "all" : store everything
- "minimum" : store orbitals and inverses only, recalculate dets
FIX FIX FIX: right now, there is no way to include the nonlocalH in the cost function
without using a buffer because evaluateLog needs to be called to get the inverse of psiM
This implies that isOptimizable must be set to true, which is risky. Fix this somehow
*/
StoreDerivInfo=false;
DerivStorageLevel=-1;
if(usebuffer == "yes" || usebuffer == "all")
{
StoreDerivInfo=true;
if(includeNonlocalH!="no")
DerivStorageLevel=0;
else
DerivStorageLevel=1;
app_log() <<"Using buffers for temporary storage in QMCCostFunction.\n" <<endl;
}
else if (usebuffer == "minimum")
{
StoreDerivInfo=true;
// in this case the use of nonlocalH is irrelevant, since the same inf is enough for both cases
DerivStorageLevel=2;
app_log() <<"Using minimum storage for determinant evaluation. \n";
}
else
{
if(includeNonlocalH!="no")
{
APP_ABORT("Need to enable the use of includeNonlocalH=='name' without a buffer.");
}
}
int numW = 0;
for(int i=0; i<wClones.size(); i++)
numW += wClones[i]->getActiveWalkers();
app_log() <<"Memory usage: " <<endl;
app_log() <<"Linear method (approx matrix usage: 4*N^2): " <<NumParams()*NumParams()*sizeof(QMCTraits::RealType)*4.0/1.0e6 <<" MB" <<endl; // assuming 4 matrices
app_log() <<"Deriv,HDerivRecord: " <<numW*NumOptimizables*sizeof(QMCTraits::RealType)*3.0/1.0e6 <<" MB" <<endl;
if(StoreDerivInfo)
{
MCWalkerConfiguration& dummy(*wClones[0]);
long memorb=0,meminv=0,memdets=0,memorbs_only=0;
Psi.memoryUsage_DataForDerivatives(dummy,memorbs_only,memorb,meminv,memdets);
memorbs_only*=sizeof(QMCTraits::RealType);
memorb*=sizeof(QMCTraits::RealType);
meminv*=sizeof(QMCTraits::RealType);
memdets*=sizeof(QMCTraits::RealType);
app_log() <<"Buffer memory cost: MB/walker MB/total " <<endl;
app_log() <<"Orbitals only: " <<memorbs_only/1.0e6 <<" " <<memorbs_only*numW/1.0e6 <<endl;
app_log() <<"Orbitals + dervs: " <<memorb/1.0e6 <<" " <<memorb*numW/1.0e6 <<endl;
app_log() <<"Inverse: " <<meminv/1.0e6 <<" " <<meminv*numW/1.0e6 <<endl;
app_log() <<"Determinants: " <<memdets/1.0e6 <<" " <<memdets*numW/1.0e6 <<endl;
}
app_log().flush();
RealType et_tot=0.0;
RealType e2_tot=0.0;
#pragma omp parallel reduction(+:et_tot,e2_tot)
{
int ip = omp_get_thread_num();
MCWalkerConfiguration& wRef(*wClones[ip]);
if (RecordsOnNode[ip] ==0)
{
RecordsOnNode[ip]=new Matrix<Return_t>;
RecordsOnNode[ip]->resize(wRef.getActiveWalkers(),SUM_INDEX_SIZE);
if (needGrads)
{
DerivRecords[ip]=new Matrix<Return_t>;
DerivRecords[ip]->resize(wRef.getActiveWalkers(),NumOptimizables);
HDerivRecords[ip]=new Matrix<Return_t>;
HDerivRecords[ip]->resize(wRef.getActiveWalkers(),NumOptimizables);
}
}
else if (RecordsOnNode[ip]->size1()!=wRef.getActiveWalkers())
{
RecordsOnNode[ip]->resize(wRef.getActiveWalkers(),SUM_INDEX_SIZE);
if (needGrads)
{
DerivRecords[ip]->resize(wRef.getActiveWalkers(),NumOptimizables);
HDerivRecords[ip]->resize(wRef.getActiveWalkers(),NumOptimizables);
}
}
QMCHamiltonianBase* nlpp = (includeNonlocalH =="no")? 0: hClones[ip]->getHamiltonian(includeNonlocalH.c_str());
//set the optimization mode for the trial wavefunction
psiClones[ip]->startOptimization();
// synchronize the random number generator with the node
(*MoverRng[ip]) = (*RngSaved[ip]);
hClones[ip]->setRandomGenerator(MoverRng[ip]);
//int nat = wRef.getTotalNum();
//int totalElements=W.getTotalNum()*OHMMS_DIM;
typedef MCWalkerConfiguration::Walker_t Walker_t;
Return_t e0=0.0;
// Return_t ef=0.0;
Return_t e2=0.0;
for (int iw=0, iwg=wPerNode[ip]; iw<wRef.getActiveWalkers(); ++iw,++iwg)
{
ParticleSet::Walker_t& thisWalker(*wRef[iw]);
wRef.R=thisWalker.R;
wRef.update();
Return_t* restrict saved=(*RecordsOnNode[ip])[iw];
// Return_t logpsi(0);
// psiClones[ip]->evaluateDeltaLog(wRef, saved[LOGPSI_FIXED], saved[LOGPSI_FREE], *dLogPsi[iwg],*d2LogPsi[iwg]);
// buffer for MultiSlaterDet data
// if((usebuffer=="yes")||(includeNonlocalH=="yes"))
if(StoreDerivInfo)
{
psiClones[ip]->registerDataForDerivatives(wRef, thisWalker.DataSetForDerivatives,DerivStorageLevel);
psiClones[ip]->evaluateDeltaLog(wRef, saved[LOGPSI_FIXED], saved[LOGPSI_FREE], *dLogPsi[iwg], *d2LogPsi[iwg], thisWalker.DataSetForDerivatives);
// logpsi = saved[LOGPSI_FIXED] + saved[LOGPSI_FREE];
}
else
{
psiClones[ip]->evaluateDeltaLog(wRef, saved[LOGPSI_FIXED], saved[LOGPSI_FREE], *dLogPsi[iwg], *d2LogPsi[iwg]);
// logpsi = psiClones[ip]->evaluateLog(wRef);
}
// if(includeNonlocalH!="no") logpsi = saved[LOGPSI_FIXED] + saved[LOGPSI_FREE];
Return_t x= hClones[ip]->evaluate(wRef);
e0 += saved[ENERGY_TOT] = x;
e2 += x*x;
saved[ENERGY_FIXED] = hClones[ip]->getLocalPotential();
if(nlpp)
saved[ENERGY_FIXED] -= nlpp->Value;
//if (includeNonlocalH!="no")
// saved[ENERGY_FIXED] = hClones[ip]->getLocalPotential() - (*(hClones[ip]->getHamiltonian(includeNonlocalH.c_str()))).Value;
//else
// saved[ENERGY_FIXED] = hClones[ip]->getLocalPotential();
// ef += saved[ENERGY_FIXED];
saved[REWEIGHT]=thisWalker.Weight=1.0;
// thisWalker.resetProperty(logpsi,psiClones[ip]->getPhase(),x);
if (needGrads)
{
//allocate vector
vector<Return_t> Dsaved(NumOptimizables,0.0);
vector<Return_t> HDsaved(NumOptimizables,0.0);
psiClones[ip]->evaluateDerivatives(wRef, OptVariablesForPsi, Dsaved, HDsaved);
std::copy(Dsaved.begin(),Dsaved.end(),(*DerivRecords[ip])[iw]);
std::copy(HDsaved.begin(),HDsaved.end(),(*HDerivRecords[ip])[iw]);
}
}
//add them all using reduction
et_tot+=e0;
e2_tot+=e2;
// #pragma omp atomic
// eft_tot+=ef;
}
OptVariablesForPsi.setComputed();
// app_log() << " VMC Efavg = " << eft_tot/static_cast<Return_t>(wPerNode[NumThreads]) << endl;
//Need to sum over the processors
vector<Return_t> etemp(3);
etemp[0]=et_tot;
etemp[1]=static_cast<Return_t>(wPerNode[NumThreads]);
etemp[2]=e2_tot;
myComm->allreduce(etemp);
Etarget = static_cast<Return_t>(etemp[0]/etemp[1]);
NumSamples = static_cast<int>(etemp[1]);
app_log() << " VMC Eavg = " << Etarget << endl;
app_log() << " VMC Evar = " << etemp[2]/etemp[1]-Etarget*Etarget << endl;
app_log() << " Total weights = " << etemp[1] << endl;
app_log().flush();
setTargetEnergy(Etarget);
ReportCounter=0;
}
/*************************************************************************
Internal working subroutine for bidiagonal decomposition
*************************************************************************/
bool bidiagonalsvddecompositioninternal(ap::real_1d_array& d,
ap::real_1d_array e,
int n,
bool isupper,
bool isfractionalaccuracyrequired,
ap::real_2d_array& u,
int ustart,
int nru,
ap::real_2d_array& c,
int cstart,
int ncc,
ap::real_2d_array& vt,
int vstart,
int ncvt)
{
bool result;
int i;
int idir;
int isub;
int iter;
int j;
int ll = 0; // Eliminate compiler warning.
int lll;
int m;
int maxit;
int oldll;
int oldm;
double abse;
double abss;
double cosl;
double cosr;
double cs;
double eps;
double f;
double g;
double h;
double mu;
double oldcs;
double oldsn = 0.; // Eliminate compiler warning.
double r;
double shift;
double sigmn;
double sigmx;
double sinl;
double sinr;
double sll;
double smax;
double smin;
double sminl;
double sminoa;
double sn;
double thresh;
double tol;
double tolmul;
double unfl;
ap::real_1d_array work0;
ap::real_1d_array work1;
ap::real_1d_array work2;
ap::real_1d_array work3;
int maxitr;
bool matrixsplitflag;
bool iterflag;
ap::real_1d_array utemp;
ap::real_1d_array vttemp;
ap::real_1d_array ctemp;
ap::real_1d_array etemp;
bool fwddir;
double tmp;
int mm1;
int mm0;
bool bchangedir;
int uend;
int cend;
int vend;
result = true;
if( n==0 )
{
return result;
}
if( n==1 )
{
if( d(1)<0 )
{
d(1) = -d(1);
if( ncvt>0 )
{
ap::vmul(&vt(vstart, vstart), ap::vlen(vstart,vstart+ncvt-1), -1);
}
}
return result;
}
//
// init
//
work0.setbounds(1, n-1);
work1.setbounds(1, n-1);
work2.setbounds(1, n-1);
work3.setbounds(1, n-1);
uend = ustart+ap::maxint(nru-1, 0);
vend = vstart+ap::maxint(ncvt-1, 0);
cend = cstart+ap::maxint(ncc-1, 0);
utemp.setbounds(ustart, uend);
vttemp.setbounds(vstart, vend);
ctemp.setbounds(cstart, cend);
maxitr = 12;
fwddir = true;
//
// resize E from N-1 to N
//
etemp.setbounds(1, n);
for(i = 1; i <= n-1; i++)
{
etemp(i) = e(i);
}
e.setbounds(1, n);
for(i = 1; i <= n-1; i++)
{
e(i) = etemp(i);
}
e(n) = 0;
idir = 0;
//
// Get machine constants
//
eps = ap::machineepsilon;
unfl = ap::minrealnumber;
//
// If matrix lower bidiagonal, rotate to be upper bidiagonal
// by applying Givens rotations on the left
//
if( !isupper )
{
for(i = 1; i <= n-1; i++)
{
generaterotation(d(i), e(i), cs, sn, r);
d(i) = r;
e(i) = sn*d(i+1);
d(i+1) = cs*d(i+1);
work0(i) = cs;
work1(i) = sn;
}
//
// Update singular vectors if desired
//
if( nru>0 )
{
applyrotationsfromtheright(fwddir, ustart, uend, 1+ustart-1, n+ustart-1, work0, work1, u, utemp);
}
if( ncc>0 )
{
applyrotationsfromtheleft(fwddir, 1+cstart-1, n+cstart-1, cstart, cend, work0, work1, c, ctemp);
}
}
//
// Compute singular values to relative accuracy TOL
// (By setting TOL to be negative, algorithm will compute
// singular values to absolute accuracy ABS(TOL)*norm(input matrix))
//
tolmul = ap::maxreal(double(10), ap::minreal(double(100), pow(eps, -0.125)));
tol = tolmul*eps;
if( !isfractionalaccuracyrequired )
{
tol = -tol;
}
//
// Compute approximate maximum, minimum singular values
//
smax = 0;
for(i = 1; i <= n; i++)
{
smax = ap::maxreal(smax, fabs(d(i)));
}
for(i = 1; i <= n-1; i++)
{
smax = ap::maxreal(smax, fabs(e(i)));
}
sminl = 0;
if( tol>=0 )
{
//
// Relative accuracy desired
//
sminoa = fabs(d(1));
if( sminoa!=0 )
{
mu = sminoa;
for(i = 2; i <= n; i++)
{
mu = fabs(d(i))*(mu/(mu+fabs(e(i-1))));
sminoa = ap::minreal(sminoa, mu);
if( sminoa==0 )
{
break;
}
}
}
sminoa = sminoa/sqrt(double(n));
thresh = ap::maxreal(tol*sminoa, maxitr*n*n*unfl);
}
else
{
//
// Absolute accuracy desired
//
thresh = ap::maxreal(fabs(tol)*smax, maxitr*n*n*unfl);
}
//
// Prepare for main iteration loop for the singular values
// (MAXIT is the maximum number of passes through the inner
// loop permitted before nonconvergence signalled.)
//
maxit = maxitr*n*n;
iter = 0;
oldll = -1;
oldm = -1;
//
// M points to last element of unconverged part of matrix
//
m = n;
//
// Begin main iteration loop
//
while(true)
{
//
// Check for convergence or exceeding iteration count
//
if( m<=1 )
{
break;
}
if( iter>maxit )
{
result = false;
return result;
}
//
// Find diagonal block of matrix to work on
//
if( tol<0&&fabs(d(m))<=thresh )
{
d(m) = 0;
}
smax = fabs(d(m));
smin = smax;
matrixsplitflag = false;
for(lll = 1; lll <= m-1; lll++)
{
ll = m-lll;
abss = fabs(d(ll));
abse = fabs(e(ll));
if( tol<0&&abss<=thresh )
{
d(ll) = 0;
}
if( abse<=thresh )
{
matrixsplitflag = true;
break;
}
smin = ap::minreal(smin, abss);
smax = ap::maxreal(smax, ap::maxreal(abss, abse));
}
if( !matrixsplitflag )
{
ll = 0;
}
else
{
//
// Matrix splits since E(LL) = 0
//
e(ll) = 0;
if( ll==m-1 )
{
//
// Convergence of bottom singular value, return to top of loop
//
m = m-1;
continue;
}
}
ll = ll+1;
//
// E(LL) through E(M-1) are nonzero, E(LL-1) is zero
//
if( ll==m-1 )
{
//
// 2 by 2 block, handle separately
//
svdv2x2(d(m-1), e(m-1), d(m), sigmn, sigmx, sinr, cosr, sinl, cosl);
d(m-1) = sigmx;
e(m-1) = 0;
d(m) = sigmn;
//
// Compute singular vectors, if desired
//
if( ncvt>0 )
{
mm0 = m+(vstart-1);
mm1 = m-1+(vstart-1);
ap::vmove(&vttemp(vstart), &vt(mm1, vstart), ap::vlen(vstart,vend), cosr);
ap::vadd(&vttemp(vstart), &vt(mm0, vstart), ap::vlen(vstart,vend), sinr);
ap::vmul(&vt(mm0, vstart), ap::vlen(vstart,vend), cosr);
ap::vsub(&vt(mm0, vstart), &vt(mm1, vstart), ap::vlen(vstart,vend), sinr);
ap::vmove(&vt(mm1, vstart), &vttemp(vstart), ap::vlen(vstart,vend));
}
if( nru>0 )
{
mm0 = m+ustart-1;
mm1 = m-1+ustart-1;
ap::vmove(utemp.getvector(ustart, uend), u.getcolumn(mm1, ustart, uend), cosl);
ap::vadd(utemp.getvector(ustart, uend), u.getcolumn(mm0, ustart, uend), sinl);
ap::vmul(u.getcolumn(mm0, ustart, uend), cosl);
ap::vsub(u.getcolumn(mm0, ustart, uend), u.getcolumn(mm1, ustart, uend), sinl);
ap::vmove(u.getcolumn(mm1, ustart, uend), utemp.getvector(ustart, uend));
}
if( ncc>0 )
{
mm0 = m+cstart-1;
mm1 = m-1+cstart-1;
ap::vmove(&ctemp(cstart), &c(mm1, cstart), ap::vlen(cstart,cend), cosl);
ap::vadd(&ctemp(cstart), &c(mm0, cstart), ap::vlen(cstart,cend), sinl);
ap::vmul(&c(mm0, cstart), ap::vlen(cstart,cend), cosl);
ap::vsub(&c(mm0, cstart), &c(mm1, cstart), ap::vlen(cstart,cend), sinl);
ap::vmove(&c(mm1, cstart), &ctemp(cstart), ap::vlen(cstart,cend));
}
m = m-2;
continue;
}
//
// If working on new submatrix, choose shift direction
// (from larger end diagonal element towards smaller)
//
// Previously was
// "if (LL>OLDM) or (M<OLDLL) then"
// fixed thanks to Michael Rolle < *****@*****.** >
// Very strange that LAPACK still contains it.
//
bchangedir = false;
if( idir==1&&fabs(d(ll))<1.0E-3*fabs(d(m)) )
{
bchangedir = true;
}
if( idir==2&&fabs(d(m))<1.0E-3*fabs(d(ll)) )
{
bchangedir = true;
}
if( ll!=oldll||m!=oldm||bchangedir )
{
if( fabs(d(ll))>=fabs(d(m)) )
{
//
// Chase bulge from top (big end) to bottom (small end)
//
idir = 1;
}
else
{
//
// Chase bulge from bottom (big end) to top (small end)
//
idir = 2;
}
}
//
// Apply convergence tests
//
if( idir==1 )
{
//
// Run convergence test in forward direction
// First apply standard test to bottom of matrix
//
if( (fabs(e(m-1))<=fabs(tol)*fabs(d(m)))||(tol<0&&fabs(e(m-1))<=thresh) )
{
e(m-1) = 0;
continue;
}
if( tol>=0 )
{
//
// If relative accuracy desired,
// apply convergence criterion forward
//
mu = fabs(d(ll));
sminl = mu;
iterflag = false;
for(lll = ll; lll <= m-1; lll++)
{
if( fabs(e(lll))<=tol*mu )
{
e(lll) = 0;
iterflag = true;
break;
}
mu = fabs(d(lll+1))*(mu/(mu+fabs(e(lll))));
sminl = ap::minreal(sminl, mu);
}
if( iterflag )
{
continue;
}
}
}
else
{
//
// Run convergence test in backward direction
// First apply standard test to top of matrix
//
if( (fabs(e(ll))<=fabs(tol)*fabs(d(ll)))||(tol<0&&fabs(e(ll))<=thresh) )
{
e(ll) = 0;
continue;
}
if( tol>=0 )
{
//
// If relative accuracy desired,
// apply convergence criterion backward
//
mu = fabs(d(m));
sminl = mu;
iterflag = false;
for(lll = m-1; lll >= ll; lll--)
{
if( fabs(e(lll))<=tol*mu )
{
e(lll) = 0;
iterflag = true;
break;
}
mu = fabs(d(lll))*(mu/(mu+fabs(e(lll))));
sminl = ap::minreal(sminl, mu);
}
if( iterflag )
{
continue;
}
}
}
oldll = ll;
oldm = m;
//
// Compute shift. First, test if shifting would ruin relative
// accuracy, and if so set the shift to zero.
//
if( tol>=0&&n*tol*(sminl/smax)<=ap::maxreal(eps, 0.01*tol) )
{
//
// Use a zero shift to avoid loss of relative accuracy
//
shift = 0;
}
else
{
//
// Compute the shift from 2-by-2 block at end of matrix
//
if( idir==1 )
{
sll = fabs(d(ll));
svd2x2(d(m-1), e(m-1), d(m), shift, r);
}
else
{
sll = fabs(d(m));
svd2x2(d(ll), e(ll), d(ll+1), shift, r);
}
//
// Test if shift negligible, and if so set to zero
//
if( sll>0 )
{
if( ap::sqr(shift/sll)<eps )
{
shift = 0;
}
}
}
//
// Increment iteration count
//
iter = iter+m-ll;
//
// If SHIFT = 0, do simplified QR iteration
//
if( shift==0 )
{
if( idir==1 )
{
//
// Chase bulge from top to bottom
// Save cosines and sines for later singular vector updates
//
cs = 1;
oldcs = 1;
for(i = ll; i <= m-1; i++)
{
generaterotation(d(i)*cs, e(i), cs, sn, r);
if( i>ll )
{
e(i-1) = oldsn*r;
}
generaterotation(oldcs*r, d(i+1)*sn, oldcs, oldsn, tmp);
d(i) = tmp;
work0(i-ll+1) = cs;
work1(i-ll+1) = sn;
work2(i-ll+1) = oldcs;
work3(i-ll+1) = oldsn;
}
h = d(m)*cs;
d(m) = h*oldcs;
e(m-1) = h*oldsn;
//
// Update singular vectors
//
if( ncvt>0 )
{
applyrotationsfromtheleft(fwddir, ll+vstart-1, m+vstart-1, vstart, vend, work0, work1, vt, vttemp);
}
if( nru>0 )
{
applyrotationsfromtheright(fwddir, ustart, uend, ll+ustart-1, m+ustart-1, work2, work3, u, utemp);
}
if( ncc>0 )
{
applyrotationsfromtheleft(fwddir, ll+cstart-1, m+cstart-1, cstart, cend, work2, work3, c, ctemp);
}
//
// Test convergence
//
if( fabs(e(m-1))<=thresh )
{
e(m-1) = 0;
}
}
else
{
//
// Chase bulge from bottom to top
// Save cosines and sines for later singular vector updates
//
cs = 1;
oldcs = 1;
for(i = m; i >= ll+1; i--)
{
generaterotation(d(i)*cs, e(i-1), cs, sn, r);
if( i<m )
{
e(i) = oldsn*r;
}
generaterotation(oldcs*r, d(i-1)*sn, oldcs, oldsn, tmp);
d(i) = tmp;
work0(i-ll) = cs;
work1(i-ll) = -sn;
work2(i-ll) = oldcs;
work3(i-ll) = -oldsn;
}
h = d(ll)*cs;
d(ll) = h*oldcs;
e(ll) = h*oldsn;
//
// Update singular vectors
//
if( ncvt>0 )
{
applyrotationsfromtheleft(!fwddir, ll+vstart-1, m+vstart-1, vstart, vend, work2, work3, vt, vttemp);
}
if( nru>0 )
{
applyrotationsfromtheright(!fwddir, ustart, uend, ll+ustart-1, m+ustart-1, work0, work1, u, utemp);
}
if( ncc>0 )
{
applyrotationsfromtheleft(!fwddir, ll+cstart-1, m+cstart-1, cstart, cend, work0, work1, c, ctemp);
}
//
// Test convergence
//
if( fabs(e(ll))<=thresh )
{
e(ll) = 0;
}
}
}
else
{
//
// Use nonzero shift
//
if( idir==1 )
{
//
// Chase bulge from top to bottom
// Save cosines and sines for later singular vector updates
//
f = (fabs(d(ll))-shift)*(extsignbdsqr(double(1), d(ll))+shift/d(ll));
g = e(ll);
for(i = ll; i <= m-1; i++)
{
generaterotation(f, g, cosr, sinr, r);
if( i>ll )
{
e(i-1) = r;
}
f = cosr*d(i)+sinr*e(i);
e(i) = cosr*e(i)-sinr*d(i);
g = sinr*d(i+1);
d(i+1) = cosr*d(i+1);
generaterotation(f, g, cosl, sinl, r);
d(i) = r;
f = cosl*e(i)+sinl*d(i+1);
d(i+1) = cosl*d(i+1)-sinl*e(i);
if( i<m-1 )
{
g = sinl*e(i+1);
e(i+1) = cosl*e(i+1);
}
work0(i-ll+1) = cosr;
work1(i-ll+1) = sinr;
work2(i-ll+1) = cosl;
work3(i-ll+1) = sinl;
}
e(m-1) = f;
//
// Update singular vectors
//
if( ncvt>0 )
{
applyrotationsfromtheleft(fwddir, ll+vstart-1, m+vstart-1, vstart, vend, work0, work1, vt, vttemp);
}
if( nru>0 )
{
applyrotationsfromtheright(fwddir, ustart, uend, ll+ustart-1, m+ustart-1, work2, work3, u, utemp);
}
if( ncc>0 )
{
applyrotationsfromtheleft(fwddir, ll+cstart-1, m+cstart-1, cstart, cend, work2, work3, c, ctemp);
}
//
// Test convergence
//
if( fabs(e(m-1))<=thresh )
{
e(m-1) = 0;
}
}
else
{
//
// Chase bulge from bottom to top
// Save cosines and sines for later singular vector updates
//
f = (fabs(d(m))-shift)*(extsignbdsqr(double(1), d(m))+shift/d(m));
g = e(m-1);
for(i = m; i >= ll+1; i--)
{
generaterotation(f, g, cosr, sinr, r);
if( i<m )
{
e(i) = r;
}
f = cosr*d(i)+sinr*e(i-1);
e(i-1) = cosr*e(i-1)-sinr*d(i);
g = sinr*d(i-1);
d(i-1) = cosr*d(i-1);
generaterotation(f, g, cosl, sinl, r);
d(i) = r;
f = cosl*e(i-1)+sinl*d(i-1);
d(i-1) = cosl*d(i-1)-sinl*e(i-1);
if( i>ll+1 )
{
g = sinl*e(i-2);
e(i-2) = cosl*e(i-2);
}
work0(i-ll) = cosr;
work1(i-ll) = -sinr;
work2(i-ll) = cosl;
work3(i-ll) = -sinl;
}
e(ll) = f;
//
// Test convergence
//
if( fabs(e(ll))<=thresh )
{
e(ll) = 0;
}
//
// Update singular vectors if desired
//
if( ncvt>0 )
{
applyrotationsfromtheleft(!fwddir, ll+vstart-1, m+vstart-1, vstart, vend, work2, work3, vt, vttemp);
}
if( nru>0 )
{
applyrotationsfromtheright(!fwddir, ustart, uend, ll+ustart-1, m+ustart-1, work0, work1, u, utemp);
}
if( ncc>0 )
{
applyrotationsfromtheleft(!fwddir, ll+cstart-1, m+cstart-1, cstart, cend, work0, work1, c, ctemp);
}
}
}
//
// QR iteration finished, go back and check convergence
//
continue;
}
//
// All singular values converged, so make them positive
//
for(i = 1; i <= n; i++)
{
if( d(i)<0 )
{
d(i) = -d(i);
//
// Change sign of singular vectors, if desired
//
if( ncvt>0 )
{
ap::vmul(&vt(i+vstart-1, vstart), ap::vlen(vstart,vend), -1);
}
}
}
//
// Sort the singular values into decreasing order (insertion sort on
// singular values, but only one transposition per singular vector)
//
for(i = 1; i <= n-1; i++)
{
//
// Scan for smallest D(I)
//
isub = 1;
smin = d(1);
for(j = 2; j <= n+1-i; j++)
{
if( d(j)<=smin )
{
isub = j;
smin = d(j);
}
}
if( isub!=n+1-i )
{
//
// Swap singular values and vectors
//
d(isub) = d(n+1-i);
d(n+1-i) = smin;
if( ncvt>0 )
{
j = n+1-i;
ap::vmove(&vttemp(vstart), &vt(isub+vstart-1, vstart), ap::vlen(vstart,vend));
ap::vmove(&vt(isub+vstart-1, vstart), &vt(j+vstart-1, vstart), ap::vlen(vstart,vend));
ap::vmove(&vt(j+vstart-1, vstart), &vttemp(vstart), ap::vlen(vstart,vend));
}
if( nru>0 )
{
j = n+1-i;
ap::vmove(utemp.getvector(ustart, uend), u.getcolumn(isub+ustart-1, ustart, uend));
ap::vmove(u.getcolumn(isub+ustart-1, ustart, uend), u.getcolumn(j+ustart-1, ustart, uend));
ap::vmove(u.getcolumn(j+ustart-1, ustart, uend), utemp.getvector(ustart, uend));
}
if( ncc>0 )
{
j = n+1-i;
ap::vmove(&ctemp(cstart), &c(isub+cstart-1, cstart), ap::vlen(cstart,cend));
ap::vmove(&c(isub+cstart-1, cstart), &c(j+cstart-1, cstart), ap::vlen(cstart,cend));
ap::vmove(&c(j+cstart-1, cstart), &ctemp(cstart), ap::vlen(cstart,cend));
}
}
}
return result;
}
