Commit 38843c54 by Francois Gygi

Removed unused variables

parent 211d90a8
......@@ -80,7 +80,7 @@ vector<vector<double> > &rp) const
D3vector r3(pr3);
D3vector g1,g2,g3;
grad_sigma(r1,r2,r3,g1,g2,g3);
const double a = bond_angle(r1,r2,r3);
// const double a = bond_angle(r1,r2,r3);
double ng = g1*g1 + g2*g2 + g3*g3;
assert(ng>=0.0);
......@@ -358,9 +358,9 @@ void AngleConstraint::grad_sigma(const D3vector &r1, const D3vector &r2,
// angle is large enough. Use finite differences
//cout << " ========= grad_sigma using finite differences" << endl;
const double r12_inv = 1.0/length(r12);
const double r32_inv = 1.0/length(r32);
const double a = bond_angle(r1,r2,r3);
// const double r12_inv = 1.0/length(r12);
// const double r32_inv = 1.0/length(r32);
// const double a = bond_angle(r1,r2,r3);
const double l12 = length(r1-r2);
const double l32 = length(r3-r2);
......
......@@ -682,7 +682,6 @@ void AtomSet::reset_rotation(void)
// correct velocities: v = v - omega ^ r
for ( int is = 0; is < vt.size(); is++ )
{
double mass = species_list[is]->mass();
for ( int ia = 0; ia < na(is); ia++ )
{
D3vector r(rt[is][3*ia+0],rt[is][3*ia+1],rt[is][3*ia+2]);
......
......@@ -862,7 +862,7 @@ void BOSampleStepper::step(int niter)
// if ( onpe0 && nite_ > 0 )
// cout << " delta_ehart = " << delta_ehart << endl;
int ite = 0;
double energy, etotal_int;
double etotal_int;
double eigenvalue_sum, eigenvalue_sum_m = 0.0;
// if nite == 0: do 1 iteration, no screening in charge mixing
......@@ -871,7 +871,7 @@ void BOSampleStepper::step(int niter)
while ( !nonscf_converged && ite < max(nite_,1) )
{
tmap["energy"].start();
energy = ef_.energy(true,dwf,false,fion,false,sigma_eks);
ef_.energy(true,dwf,false,fion,false,sigma_eks);
tmap["energy"].stop();
// compute the sum of eigenvalues (with fixed weight)
......
......@@ -120,7 +120,7 @@ int Base64Transcoder::decode(const int nchars, const char* const from,
// nchars: number of chars in array "from"
// the number of bytes successfully translated is returned
byte a0,a1,a2,a3,b0,b1,b2,b3;
byte a2,a3,b0,b1,b2,b3;
int c;
const char* fptr = from;
const char* const fptr_end = from+nchars+1;
......@@ -142,7 +142,7 @@ int Base64Transcoder::decode(const int nchars, const char* const from,
#endif
break;
}
a0 = (byte) c;
// a0 = (byte) c;
b0 = (byte) dtable[c];
do
......@@ -158,7 +158,7 @@ int Base64Transcoder::decode(const int nchars, const char* const from,
#endif
break;
}
a1 = (byte) c;
// a1 = (byte) c;
b1 = (byte) dtable[c];
do
......
......@@ -401,7 +401,8 @@ void Bisection::compute_transform(const SlaterDet& sd, int maxsweep, double tol)
// adiag_ is resized by jade
// diagonalize projectors
int nsweep = jade(maxsweep,tol,amat_,*u_,adiag_);
// int nsweep = jade(maxsweep,tol,amat_,*u_,adiag_);
jade(maxsweep,tol,amat_,*u_,adiag_);
#ifdef TIMING
if ( ctxt_.onpe0() )
cout << "Bisection::compute_transform: nsweep=" << nsweep
......
......@@ -134,7 +134,6 @@ void CPSampleStepper::step(int niter)
ef_.update_vhxc(compute_stress);
double energy =
ef_.energy(compute_hpsi,dwf,compute_forces,fion,compute_stress,sigma_eks);
double enthalpy = ef_.enthalpy();
mdwf_stepper->compute_wfm(dwf);
......@@ -254,7 +253,7 @@ void CPSampleStepper::step(int niter)
ef_.update_vhxc(compute_stress);
energy =
ef_.energy(compute_hpsi,dwf,compute_forces,fion,compute_stress,sigma_eks);
enthalpy = ef_.enthalpy();
ef_.enthalpy();
if ( s_.ctxt_.mype() == 0 )
cout << "</iteration>" << endl;
......
......@@ -409,7 +409,6 @@ double EnergyFunctional::energy(bool compute_hpsi, Wavefunction& dwf,
const double weight = wf.weight(ikp);
const SlaterDet& sd = *(wf.sd(ispin,ikp));
const Basis& wfbasis = sd.basis();
const D3vector kp = wfbasis.kpoint();
// factor fac in next lines: 2.0 for G and -G (if basis is real) and
// 0.5 from 1/(2m)
const double fac = wfbasis.real() ? 1.0 : 0.5;
......
......@@ -198,7 +198,8 @@ void MLWFTransform::update(void)
////////////////////////////////////////////////////////////////////////////////
void MLWFTransform::compute_transform(void)
{
int nsweep = jade(maxsweep_,tol_,a_,*u_,adiag_);
// int nsweep = jade(maxsweep_,tol_,a_,*u_,adiag_);
jade(maxsweep_,tol_,a_,*u_,adiag_);
}
////////////////////////////////////////////////////////////////////////////////
......
......@@ -287,9 +287,6 @@ int PlotCmd::action(int argc, char **argv)
bool compute_stress = false;
ef.update_vhxc(compute_stress);
FourierTransform *vft = cd.vft();
Basis *vbasis = cd.vbasis();
tmpr.resize(cd.vft()->np012());
np0 = cd.vft()->np0();
np1 = cd.vft()->np1();
......
......@@ -127,7 +127,6 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
parser->setFeature(XMLUni::fgXercesSchemaFullChecking, schemaFullChecking);
parser->setFeature(XMLUni::fgSAX2CoreNameSpacePrefixes, namespacePrefixes);
int errorCount = 0;
SampleHandler* s_handler = new SampleHandler(s,gfdata);
try
......@@ -140,7 +139,7 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
if ( onpe0 ) cout << " Starting XML parsing" << endl;
parser->parse(*memBufIS);
if ( onpe0 ) cout << " XML parsing done" << endl;
errorCount = parser->getErrorCount();
// errorCount = parser->getErrorCount();
}
catch (const XMLException& toCatch)
......
......@@ -86,8 +86,6 @@ void SpeciesReader::uri_to_species(const string uri, Species& sp)
parser->setFeature(XMLUni::fgXercesSchemaFullChecking, schemaFullChecking);
parser->setFeature(XMLUni::fgSAX2CoreNameSpacePrefixes, namespacePrefixes);
int errorCount = 0;
int nlink = 0;
string current_uri = uri;
......@@ -101,7 +99,7 @@ void SpeciesReader::uri_to_species(const string uri, Species& sp)
parser->setContentHandler(&handler);
parser->setErrorHandler(&handler);
parser->parse(uri.c_str());
errorCount = parser->getErrorCount();
// errorCount = parser->getErrorCount();
delete sp_handler;
}
......@@ -198,8 +196,6 @@ void SpeciesReader::string_to_species(const string xmlstr, Species& sp)
parser->setFeature(XMLUni::fgXercesSchemaFullChecking, schemaFullChecking);
parser->setFeature(XMLUni::fgSAX2CoreNameSpacePrefixes, namespacePrefixes);
int errorCount = 0;
MemBufInputSource* memBufIS = 0;
try
......@@ -211,7 +207,7 @@ void SpeciesReader::string_to_species(const string xmlstr, Species& sp)
parser->setContentHandler(&handler);
parser->setErrorHandler(&handler);
parser->parse(*memBufIS);
errorCount = parser->getErrorCount();
// errorCount = parser->getErrorCount();
delete sp_handler;
}
......
......@@ -97,13 +97,12 @@ vector<vector<double> > &rp) const
D3vector r4p(pr4p);
const double h = 0.001;
const double fac = 0.5 / h;
D3vector dx(h,0,0), dy(0,h,0), dz(0,0,h);
// compute gradient at r
D3vector g1,g2,g3,g4;
grad_sigma(r1,r2,r3,r4,g1,g2,g3,g4);
const double a = torsion_angle(r1,r2,r3,r4);
// const double a = torsion_angle(r1,r2,r3,r4);
double ng = g1*g1 + g2*g2 + g3*g3 + g4*g4;
assert(ng>=0.0);
......@@ -299,7 +298,6 @@ void TorsionConstraint::compute_force(const vector<vector<double> > &r0,
D3vector f4(pf4);
const double h = 0.001;
const double fac = 0.5 / h;
D3vector dx(h,0,0), dy(0,h,0), dz(0,0,h);
// compute gradient at r
......
......@@ -51,8 +51,8 @@ int jacobi(int maxsweep, double threshold, DoubleMatrix& a, DoubleMatrix& u,
assert(a.nb()==u.nb());
const int mloc = a.mloc();
const int nloc = a.nloc();
//cout << ctxt.mype() << ": nloc: " << nloc << endl;
// const int nloc = a.nloc();
// cout << ctxt.mype() << ": nloc: " << nloc << endl;
// identify the last active process column
// process columns beyond that column do not have any elements of a[k]
......
......@@ -164,7 +164,10 @@ int jade(int maxsweep, double tol, vector<DoubleMatrix*> a,
// apq[3*ipair+2 + k*3*nploc] = aqq[k][ipair]
vector<double> apq(a.size()*3*nploc);
double diag_sum = 0.0, previous_diag_sum = 0.0;
double diag_sum = 0.0;
#ifdef DEBUG
double previous_diag_sum = 0.0;
#endif
while ( !done )
{
// sweep: process local pairs and rotate 2*np-1 times
......@@ -485,7 +488,9 @@ int jade(int maxsweep, double tol, vector<DoubleMatrix*> a,
{
// compute sum of squares of diagonal elements using current values
// (after rotation)
#ifdef DEBUG
previous_diag_sum = diag_sum;
#endif
diag_sum = 0.0;
for ( int k = 0; k < a.size(); k++ )
{
......
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