void
TrialWaveFunction::evaluateDeltaLog (MCWalkerConfiguration &W,
vector<RealType>& logpsi_fixed,
vector<RealType>& logpsi_opt,
GradMatrix_t& fixedG,
ValueMatrix_t& fixedL)
{
for (int iw=0; iw<logpsi_fixed.size(); iw++) {
logpsi_opt[iw] = RealType();
logpsi_fixed[iw] = RealType();
}
fixedG = GradType();
fixedL = RealType();
// First, sum optimizable part, using fixedG and fixedL as temporaries
for (int i=0,ii=RECOMPUTE_TIMER; i<Z.size(); i++,ii+=TIMER_SKIP) {
myTimers[ii]->start();
if (Z[i]->Optimizable) {
Z[i]->addLog(W, logpsi_opt);
Z[i]->gradLapl(W, fixedG, fixedL);
}
}
for (int iw=0; iw<W.WalkerList.size(); iw++)
for (int ptcl=0; ptcl<fixedG.cols(); ptcl++) {
W[iw]->Grad[ptcl] = fixedG(iw, ptcl);
W[iw]->Lap[ptcl] = fixedL(iw, ptcl);
}
// Reset them, then accumulate the fixe part
fixedG = GradType();
fixedL = RealType();
for (int i=0,ii=NL_TIMER; i<Z.size(); i++,ii+=TIMER_SKIP) {
if (!Z[i]->Optimizable) {
Z[i]->addLog(W, logpsi_fixed);
Z[i]->gradLapl(W, fixedG, fixedL);
}
myTimers[ii]->stop();
}
// Add on the fixed part to the total laplacian and gradient
for (int iw=0; iw<W.WalkerList.size(); iw++)
for (int ptcl=0; ptcl<fixedG.cols(); ptcl++) {
W[iw]->Grad[ptcl] += fixedG(iw, ptcl);
W[iw]->Lap[ptcl] += fixedL(iw, ptcl);
}
}
param_type(IntervalIter intervals_first, IntervalIter intervals_last,
WeightIter weight_first)
: _intervals(intervals_first, intervals_last)
{
if(_intervals.size() < 2) {
_intervals.clear();
_weights.push_back(RealType(1));
_weights.push_back(RealType(1));
_intervals.push_back(RealType(0));
_intervals.push_back(RealType(1));
} else {
_weights.reserve(_intervals.size());
for(std::size_t i = 0; i < _intervals.size(); ++i) {
_weights.push_back(*weight_first++);
}
}
}
/**
* return the 95% confidence interval:
*
* That is returns c, such that we have 95% confidence that the
* true mean is within 2c of the Average (x):
*
* x - c <= true mean <= x + c
*
*/
void get95percentConfidenceInterval(ResultType &ret) {
assert(Count_ != 0);
ResultType sd;
this->getStdDev(sd);
for (unsigned int i =0; i < N_INTERACTION_FAMILIES; i++) {
ret[i] = 1.960 * sd[i] / sqrt(RealType(Count_));
}
return;
}
void
TrialWaveFunction::evaluateLog (MCWalkerConfiguration &W,
vector<RealType> &logPsi)
{
for (int iw=0; iw<logPsi.size(); iw++)
logPsi[iw] = RealType();
for (int i=0; i<Z.size(); i++)
Z[i]->addLog (W, logPsi);
}
result_type operator()(Engine& eng)
{
// TODO: This is O(_mean), but it should be O(log(_mean)) for large _mean
RealType product = RealType(1);
for(result_type m = 0; ; ++m) {
product *= eng();
if(product <= _exp_mean)
return m;
}
}
RootsOfUnity(unsigned maxVal)
: maxVal(maxVal)
, table(maxVal + 1, 1)
{
static const std::complex<RealType> ci(0, 1);
for (unsigned i = 2; i <= maxVal; ++i) {
auto base = ci * RealType(2.0 * M_PI / i);
table[i] = std::exp(base);
}
}
param_type(const std::initializer_list<T>& il, F f)
: _intervals(il.begin(), il.end())
{
if(_intervals.size() < 2) {
_intervals.clear();
_weights.push_back(RealType(1));
_weights.push_back(RealType(1));
_intervals.push_back(RealType(0));
_intervals.push_back(RealType(1));
} else {
_weights.reserve(_intervals.size());
for(typename std::vector<RealType>::const_iterator
iter = _intervals.begin(), end = _intervals.end();
iter != end; ++iter)
{
_weights.push_back(f(*iter));
}
}
}
/**
* Return the fraction part of the RandomNumber as a floating point number
* of type RealType rounded to the nearest multiple of
* 1/2<sup><i>p</i></sup>, where \e p =
* std::numeric_limits<RealType>::digits, and, if necessary, creating
* additional digits of the number.
*
* @tparam RealType the floating point type to convert to.
* @tparam Random the type of the random generator.
* @param[in,out] r a random generator for generating the necessary digits.
* @return the fraction of the RandomNumber rounded to a RealType.
**********************************************************************/
template<typename RealType, typename Random> RealType Fraction(Random& r) {
STATIC_ASSERT(!std::numeric_limits<RealType>::is_integer,
"RandomNumber::Fraction: invalid real type RealType");
const int d = std::numeric_limits<RealType>::digits;
const int k = (d + bits - 1)/bits;
const int kg = (d + bits)/bits; // For guard bit
RealType y = 0;
if (Digit(r, kg - 1) & (1U << (kg * bits - d - 1)))
// if guard bit is set, round up.
y += std::pow(RealType(2), -d);
const RealType fact = std::pow(RealType(2), -bits);
RealType mult = RealType(1);
for (int i = 0; i < k; ++i) {
mult *= fact;
y += mult * RealType(i < k - 1 ? RawDigit(i) :
RawDigit(i) & (~0U << (k * bits - d)));
}
return y;
}
/**
* return the 95% confidence interval:
*
* That is returns c, such that we have 95% confidence that the
* true mean is within 2c of the Average (x):
*
* x - c <= true mean <= x + c
*
*/
void get95percentConfidenceInterval(ResultType &ret) {
assert(Count_ != 0);
Mat3x3d sd;
this->getStdDev(sd);
for (unsigned int i = 0; i < 3; i++) {
for (unsigned int j = 0; j < 3; j++) {
ret(i,j) = 1.960 * sd(i,j) / sqrt(RealType(Count_));
}
}
return;
}
void
TrialWaveFunction::evaluateOptimizableLog (MCWalkerConfiguration &W,
vector<RealType>& logpsi_opt,
GradMatrix_t& optG,
ValueMatrix_t& optL)
{
for (int iw=0; iw<W.getActiveWalkers(); iw++)
logpsi_opt[iw] = RealType();
optG = GradType();
optL = RealType();
// Sum optimizable part of log Psi
for (int i=0,ii=RECOMPUTE_TIMER; i<Z.size(); i++,ii+=TIMER_SKIP) {
myTimers[ii]->start();
if (Z[i]->Optimizable) {
Z[i]->addLog(W, logpsi_opt);
Z[i]->gradLapl(W, optG, optL);
}
myTimers[ii]->stop();
}
}
inline RealType quantile(const complemented2_type<hypergeometric_distribution<RealType, Policy>, RealType>& c)
{
BOOST_MATH_STD_USING // for ADL of std functions
// Checking function argument
RealType result = 0;
const char* function = "quantile(const complemented2_type<hypergeometric_distribution<%1%>, %1%>&)";
if (false == c.dist.check_params(function, &result)) return result;
if(false == detail::check_probability(function, c.param, &result, Policy())) return result;
return static_cast<RealType>(detail::hypergeometric_quantile(RealType(1 - c.param), c.param, c.dist.sample_count(), c.dist.defective(), c.dist.total(), Policy()));
} // quantile
inline RealType quantile(const hypergeometric_distribution<RealType, Policy>& dist, const RealType& p)
{
BOOST_MATH_STD_USING // for ADL of std functions
// Checking function argument
RealType result = 0;
const char* function = "boost::math::quantile(const hypergeometric_distribution<%1%>&, %1%)";
if (false == dist.check_params(function, &result)) return result;
if(false == detail::check_probability(function, p, &result, Policy())) return result;
return static_cast<RealType>(detail::hypergeometric_quantile(p, RealType(1 - p), dist.sample_count(), dist.defective(), dist.total(), Policy()));
} // quantile
void
TrialWaveFunction::evaluateDeltaLog(MCWalkerConfiguration &W,
vector<RealType>& logpsi_opt)
{
for (int iw=0; iw<logpsi_opt.size(); iw++)
logpsi_opt[iw] = RealType();
for (int i=0,ii=RECOMPUTE_TIMER; i<Z.size(); i++,ii+=TIMER_SKIP) {
myTimers[ii]->start();
if (Z[i]->Optimizable)
Z[i]->addLog(W, logpsi_opt);
myTimers[ii]->stop();
}
}
explicit param_type(RealType mean_lower = RealType(-1),
RealType mean_upper = RealType(+1),
RealType variance = RealType(1),
RealType correlation = RealType(0.3),
RealType coef_lower = RealType(-1),
RealType coef_upper = RealType(+1))
: mean_lower(mean_lower),
mean_upper(mean_upper),
variance(variance),
correlation(correlation),
coef_lower(coef_lower),
coef_upper(coef_upper) {
check();
}
/**
* Return the value of the RandomNumber rounded to nearest floating point
* number of type RealType and, if necessary, creating additional digits of
* the number.
*
* @tparam RealType the floating point type to convert to.
* @tparam Random the type of the random generator.
* @param[in,out] r a random generator for generating the necessary digits.
* @return the value of the RandomNumber rounded to a RealType.
**********************************************************************/
template<typename RealType, class Random> RealType Value(Random& r) {
// Ignore the possibility of overflow here (OK because int doesn't
// currently overflow any real type). Assume the real type supports
// denormalized numbers. Need to treat rounding explicitly since the
// missing digits always imply rounding up.
STATIC_ASSERT(!std::numeric_limits<RealType>::is_integer,
"RandomNumber::Value: invalid real type RealType");
const int digits = std::numeric_limits<RealType>::digits,
min_exp = std::numeric_limits<RealType>::min_exponent;
RealType y;
int lead; // Position of leading bit (0.5 = position 0)
if (_n) lead = highest_bit_idx(_n);
else {
int i = 0;
while ( Digit(r, i) == 0 && i < (-min_exp)/bits ) ++i;
lead = highest_bit_idx(RawDigit(i)) - (i + 1) * bits;
// To handle denormalized numbers set lead = max(lead, min_exp)
lead = lead > min_exp ? lead : min_exp;
}
int trail = lead - digits; // Position of guard bit (0.5 = position 0)
if (trail > 0) {
y = RealType(_n & (~0U << trail));
if (_n & (1U << (trail - 1)))
y += std::pow(RealType(2), trail);
} else {
y = RealType(_n);
int k = (-trail)/bits; // Byte with guard bit
if (Digit(r, k) & (1U << ((k + 1) * bits + trail - 1)))
// If guard bit is set, round bit (some subsequent bit will be 1).
y += std::pow(RealType(2), trail);
// Byte with trailing bit (can be negative)
k = (-trail - 1 + bits)/bits - 1;
const RealType fact = std::pow(RealType(2), -bits);
RealType mult = RealType(1);
for (int i = 0; i <= k; ++i) {
mult *= fact;
y += mult *
RealType(i < k ? RawDigit(i) :
RawDigit(i) & (~0U << ((k + 1) * bits + trail)));
}
}
if (_s < 0) y *= -1;
return y;
}
/**
* Constructs a uniform_real object. @c min and @c max are the
* parameters of the distribution.
*
* Requires: min <= max
*/
explicit uniform_real(RealType min_arg = RealType(0.0),
RealType max_arg = RealType(1.0))
: base_type(min_arg, max_arg)
{
BOOST_ASSERT(min_arg < max_arg);
}
/**
* Constructs the parameters of a uniform_real distribution.
*
* Requires: min <= max
*/
explicit param_type(RealType min_arg = RealType(0.0),
RealType max_arg = RealType(1.0))
: base_type::param_type(min_arg, max_arg)
{}
static void BlockHessenberg(
MatrixView<T> A, VectorView<T> Ubeta)
{
// Much like the block version of Bidiagonalize, we try to maintain
// the operation of several successive Householder matrices in
// a block form, where the net Block Householder is I - YZYt.
//
// But as with the bidiagonlization algorithm (and unlike a simple
// block QR decomposition), we update the matrix from both the left
// and the right, so we also need to keep track of the product
// ZYtm in addition.
//
// The block update at the end of the block loop is
// m' = (I-YZYt) m (I-YZtYt)
//
// The Y matrix is stored in the first K columns of m,
// and the Hessenberg portion of these columns is updated as we go.
// For the right-hand-side update, m -= mYZtYt, the m on the right
// needs to be the full original matrix m, including the original
// versions of these K columns. Therefore, we can't wait until
// the end for this calculation.
//
// Instead, we keep track of mYZt as we progress, so the final update
// is:
//
// m' = (I-YZYt) (m - mYZt Y)
//
// We also need to do this same calculation for each column as we
// progress through the block.
//
const ptrdiff_t N = A.rowsize();
#ifdef XDEBUG
Matrix<T> A0(A);
#endif
TMVAssert(A.rowsize() == A.colsize());
TMVAssert(N > 0);
TMVAssert(Ubeta.size() == N-1);
TMVAssert(!Ubeta.isconj());
TMVAssert(Ubeta.step()==1);
ptrdiff_t ncolmax = MIN(HESS_BLOCKSIZE,N-1);
Matrix<T,RowMajor> mYZt_full(N,ncolmax);
UpperTriMatrix<T,NonUnitDiag|ColMajor> Z_full(ncolmax);
T det(0); // Ignore Householder Determinant calculations
T* Uj = Ubeta.ptr();
for(ptrdiff_t j1=0;j1<N-1;) {
ptrdiff_t j2 = MIN(N-1,j1+HESS_BLOCKSIZE);
ptrdiff_t ncols = j2-j1;
MatrixView<T> mYZt = mYZt_full.subMatrix(0,N-j1,0,ncols);
UpperTriMatrixView<T> Z = Z_full.subTriMatrix(0,ncols);
for(ptrdiff_t j=j1,jj=0;j<j2;++j,++jj,++Uj) { // jj = j-j1
// Update current column of A
//
// m' = (I - YZYt) (m - mYZt Yt)
// A(0:N,j)' = A(0:N,j) - mYZt(0:N,0:j) Y(j,0:j)t
A.col(j,j1+1,N) -= mYZt.Cols(0,j) * A.row(j,0,j).Conjugate();
//
// A(0:N,j)'' = A(0:N,j) - Y Z Yt A(0:N,j)'
//
// Let Y = (L) where L is unit-diagonal, lower-triangular,
// (M) and M is rectangular
//
LowerTriMatrixView<T> L =
LowerTriMatrixViewOf(A.subMatrix(j1+1,j+1,j1,j),UnitDiag);
MatrixView<T> M = A.subMatrix(j+1,N,j1,j);
// Use the last column of Z as temporary storage for Yt A(0:N,j)'
VectorView<T> YtAj = Z.col(jj,0,jj);
YtAj = L.adjoint() * A.col(j,j1+1,j+1);
YtAj += M.adjoint() * A.col(j,j+1,N);
YtAj = Z.subTriMatrix(0,jj) * YtAj;
A.col(j,j1+1,j+1) -= L * YtAj;
A.col(j,j+1,N) -= M * YtAj;
// Do the Householder reflection
VectorView<T> u = A.col(j,j+1,N);
T bu = Householder_Reflect(u,det);
#ifdef TMVFLDEBUG
TMVAssert(Uj >= Ubeta._first);
TMVAssert(Uj < Ubeta._last);
#endif
*Uj = bu;
// Save the top of the u vector, which isn't actually part of u
T& Atemp = *u.cptr();
TMVAssert(IMAG(Atemp) == RealType(T)(0));
RealType(T) Aorig = REAL(Atemp);
Atemp = RealType(T)(1);
// Update Z
VectorView<T> Zj = Z.col(jj,0,jj);
Zj = -bu * M.adjoint() * u;
Zj = Z * Zj;
Z(jj,jj) = -bu;
// Update mYtZt:
//
// mYZt(0:N,j) = m(0:N,0:N) Y(0:N,0:j) Zt(0:j,j)
// = m(0:N,j+1:N) Y(j+1:N,j) Zt(j,j)
// = bu* m(0:N,j+1:N) u
//
mYZt.col(jj) = CONJ(bu) * A.subMatrix(j1,N,j+1,N) * u;
// Restore Aorig, which is actually part of the Hessenberg matrix.
Atemp = Aorig;
}
// Update the rest of the matrix:
// A(j2,j2-1) needs to be temporarily changed to 1 for use in Y
T& Atemp = *(A.ptr() + j2*A.stepi() + (j2-1)*A.stepj());
TMVAssert(IMAG(Atemp) == RealType(T)(0));
RealType(T) Aorig = Atemp;
Atemp = RealType(T)(1);
// m' = (I-YZYt) (m - mYZt Y)
MatrixView<T> m = A.subMatrix(j1,N,j2,N);
ConstMatrixView<T> Y = A.subMatrix(j2+1,N,j1,j2);
m -= mYZt * Y.adjoint();
BlockHouseholder_LMult(Y,Z,m);
// Restore A(j2,j2-1)
Atemp = Aorig;
j1 = j2;
}
#ifdef XDEBUG
Matrix<T> U(N,N,T(0));
U.subMatrix(1,N,1,N) = A.subMatrix(1,N,0,N-1);
U.upperTri().setZero();
U(0,0) = T(1);
Vector<T> Ubeta2(N);
Ubeta2.subVector(1,N) = Ubeta;
Ubeta2(0) = T(0);
GetQFromQR(U.view(),Ubeta2);
Matrix<T> H = A;
if (N>2) LowerTriMatrixViewOf(H).offDiag(2).setZero();
Matrix<T> AA = U*H*U.adjoint();
if (Norm(A0-AA) > 0.001*Norm(A0)) {
cerr<<"NonBlock Hessenberg: A = "<<Type(A)<<" "<<A0<<endl;
cerr<<"A = "<<A<<endl;
cerr<<"Ubeta = "<<Ubeta<<endl;
cerr<<"U = "<<U<<endl;
cerr<<"H = "<<H<<endl;
cerr<<"UHUt = "<<AA<<endl;
Matrix<T,ColMajor> A2 = A0;
Vector<T> Ub2(Ubeta.size());
NonBlockHessenberg(A2.view(),Ub2.view());
cerr<<"cf NonBlock: A -> "<<A2<<endl;
cerr<<"Ubeta = "<<Ub2<<endl;
abort();
}
#endif
}
explicit bernoulli_distribution(const RealType& p = RealType(0.5))
: _p(p)
{
assert(p >= 0);
assert(p <= 1);
}
RealType quantile_imp(const binomial_distribution<RealType, Policy>& dist, const RealType& p, const RealType& q, bool comp)
{ // Quantile or Percent Point Binomial function.
// Return the number of expected successes k,
// for a given probability p.
//
// Error checks:
BOOST_MATH_STD_USING // ADL of std names
RealType result = 0;
RealType trials = dist.trials();
RealType success_fraction = dist.success_fraction();
if(false == binomial_detail::check_dist_and_prob(
"boost::math::quantile(binomial_distribution<%1%> const&, %1%)",
trials,
success_fraction,
p,
&result, Policy()))
{
return result;
}
// Special cases:
//
if(p == 0)
{ // There may actually be no answer to this question,
// since the probability of zero successes may be non-zero,
// but zero is the best we can do:
return 0;
}
if(p == 1)
{ // Probability of n or fewer successes is always one,
// so n is the most sensible answer here:
return trials;
}
if (p <= pow(1 - success_fraction, trials))
{ // p <= pdf(dist, 0) == cdf(dist, 0)
return 0; // So the only reasonable result is zero.
} // And root finder would fail otherwise.
if(success_fraction == 1)
{ // our formulae break down in this case:
return p > 0.5f ? trials : 0;
}
// Solve for quantile numerically:
//
RealType guess = binomial_detail::inverse_binomial_cornish_fisher(trials, success_fraction, p, q, Policy());
RealType factor = 8;
if(trials > 100)
factor = 1.01f; // guess is pretty accurate
else if((trials > 10) && (trials - 1 > guess) && (guess > 3))
factor = 1.15f; // less accurate but OK.
else if(trials < 10)
{
// pretty inaccurate guess in this area:
if(guess > trials / 64)
{
guess = trials / 4;
factor = 2;
}
else
guess = trials / 1024;
}
else
factor = 2; // trials largish, but in far tails.
typedef typename Policy::discrete_quantile_type discrete_quantile_type;
boost::uintmax_t max_iter = policies::get_max_root_iterations<Policy>();
return detail::inverse_discrete_quantile(
dist,
comp ? q : p,
comp,
guess,
factor,
RealType(1),
discrete_quantile_type(),
max_iter);
} // quantile
bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootNode)
{
OhmmsAttributeSet pAttrib;
string hdf5_flag="yes";
pAttrib.add(hdf5_flag,"hdf5");
pAttrib.add(M,"samples");
pAttrib.put(cur);
hdf5_out = (hdf5_flag=="yes");
// app_log()<<" MomentumEstimator::putSpecial "<<endl;
xmlNodePtr kids=cur->children;
while (kids!=NULL)
{
string cname((const char*)(kids->name));
// app_log()<<" MomentumEstimator::cname : "<<cname<<endl;
if (cname=="kpoints")
{
string ctype("manual");
OhmmsAttributeSet pAttrib;
pAttrib.add(ctype,"mode");
pAttrib.add(kgrid,"grid");
pAttrib.put(kids);
#if OHMMS_DIM==3
int numqtwists(6*kgrid+3);
std::vector<int> qk(0);
mappedQtonofK.resize(numqtwists,qk);
compQ.resize(numqtwists);
RealType qn(4.0*M_PI*M_PI*std::pow(Lattice.Volume,-2.0/3.0));
mappedQnorms.resize(numqtwists,qn*0.5/RealType(M));
if (twist[0]==0)
mappedQnorms[kgrid]=qn/RealType(M);
if (twist[1]==0)
mappedQnorms[3*kgrid+1]=qn/RealType(M);
if (twist[2]==0)
mappedQnorms[5*kgrid+2]=qn/RealType(M);
// app_log()<<" Jnorm="<<qn<<endl;
Q.resize(numqtwists);
for (int i=-kgrid; i<(kgrid+1); i++)
{
PosType kpt;
kpt[0]=i-twist[0];
kpt[1]=i-twist[1];
kpt[2]=i-twist[2];
kpt=Lattice.k_cart(kpt);
Q[i+kgrid]=abs(kpt[0]);
Q[i+kgrid+(2*kgrid+1)]=abs(kpt[1]);
Q[i+kgrid+(4*kgrid+2)]=abs(kpt[2]);
}
app_log()<<" Using all k-space points with (nx^2+ny^2+nz^2)^0.5 < "<< kgrid <<" for Momentum Distribution."<<endl;
app_log()<<" My twist is:"<<twist[0]<<" "<<twist[1]<<" "<<twist[2]<<endl;
int indx(0);
int kgrid_squared=kgrid*kgrid;
for (int i=-kgrid; i<(kgrid+1); i++)
{
for (int j=-kgrid; j<(kgrid+1); j++)
{
for (int k=-kgrid; k<(kgrid+1); k++)
{
if (i*i+j*j+k*k<=kgrid_squared) //if (std::sqrt(i*i+j*j+k*k)<=kgrid)
{
PosType kpt;
kpt[0]=i-twist[0];
kpt[1]=j-twist[1];
kpt[2]=k-twist[2];
//convert to Cartesian: note that 2Pi is multiplied
kpt=Lattice.k_cart(kpt);
kPoints.push_back(kpt);
mappedQtonofK[i+kgrid].push_back(indx);
mappedQtonofK[j+kgrid+(2*kgrid+1)].push_back(indx);
mappedQtonofK[k+kgrid+(4*kgrid+2)].push_back(indx);
indx++;
}
}
}
}
#endif
#if OHMMS_DIM==2
int numqtwists(4*kgrid+2);
std::vector<int> qk(0);
mappedQtonofK.resize(numqtwists,qk);
compQ.resize(numqtwists);
RealType qn(2.0*M_PI/std::sqrt(Lattice.Volume));
mappedQnorms.resize(numqtwists,qn*0.5/RealType(M));
if (twist[0]==0)
mappedQnorms[kgrid]=qn/RealType(M);
if (twist[1]==0)
mappedQnorms[3*kgrid+1]=qn/RealType(M);
// app_log()<<" Jnorm="<<qn<<endl;
Q.resize(numqtwists);
for (int i=-kgrid; i<(kgrid+1); i++)
{
PosType kpt;
kpt[0]=i-twist[0];
kpt[1]=i-twist[1];
kpt=Lattice.k_cart(kpt);
Q[i+kgrid]=abs(kpt[0]);
Q[i+kgrid+(2*kgrid+1)]=abs(kpt[1]);
}
app_log()<<" Using all k-space points with (nx^2+ny^2)^0.5 < "<< kgrid <<" for Momentum Distribution."<<endl;
app_log()<<" My twist is:"<<twist[0]<<" "<<twist[1]<<endl;
int indx(0);
int kgrid_squared=kgrid*kgrid;
for (int i=-kgrid; i<(kgrid+1); i++)
{
for (int j=-kgrid; j<(kgrid+1); j++)
{
if (i*i+j*j<=kgrid_squared) //if (std::sqrt(i*i+j*j+k*k)<=kgrid)
{
PosType kpt;
kpt[0]=i-twist[0];
kpt[1]=j-twist[1];
//convert to Cartesian: note that 2Pi is multiplied
kpt=Lattice.k_cart(kpt);
kPoints.push_back(kpt);
mappedQtonofK[i+kgrid].push_back(indx);
mappedQtonofK[j+kgrid+(2*kgrid+1)].push_back(indx);
indx++;
}
}
}
#endif
}
kids=kids->next;
}
if (rootNode)
{
std::stringstream sstr;
sstr<<"Kpoints";
for(int i(0); i<OHMMS_DIM; i++)
sstr<<"_"<<round(100.0*twist[i]);
sstr<<".dat";
ofstream fout(sstr.str().c_str());
fout.setf(ios::scientific, ios::floatfield);
fout << "# mag_k ";
for(int i(0); i<OHMMS_DIM; i++)
fout << "k_"<<i<<" ";
fout <<endl;
for (int i=0; i<kPoints.size(); i++)
{
float khere(std::sqrt(dot(kPoints[i],kPoints[i])));
fout<<khere;
for(int j(0); j<OHMMS_DIM; j++)
fout<<" "<<kPoints[i][j];
fout<<endl;
}
fout.close();
sstr.str("");
sstr<<"Qpoints";
for(int i(0); i<OHMMS_DIM; i++)
sstr<<"_"<<round(100.0*twist[i]);
sstr<<".dat";
ofstream qout(sstr.str().c_str());
qout.setf(ios::scientific, ios::floatfield);
qout << "# mag_q" << endl;
for (int i=0; i<Q.size(); i++)
{
qout<<Q[i]<<endl;
}
qout.close();
}
nofK.resize(kPoints.size());
norm_nofK=1.0/RealType(M);
return true;
}
/**
* Constructs parameters with a given lambda.
*
* Requires: lambda > 0
*/
param_type(RealType lambda_arg = RealType(1.0))
: _lambda(lambda_arg) { BOOST_ASSERT(_lambda > RealType(0)); }
/**
* Construct a param_type object. @c k and @c p
* are the parameters of the distribution.
*
* Requires: k >=0 && 0 <= p <= 1
*/
explicit param_type(IntType k_arg = 1, RealType p_arg = RealType (0.5))
: _k(k_arg), _p(p_arg)
{}
void LangevinHullForceManager::postCalculation(){
int nTriangles, thisFacet;
RealType thisArea;
vector<Triangle> sMesh;
Triangle thisTriangle;
vector<Triangle>::iterator face;
vector<StuntDouble*> vertexSDs;
vector<StuntDouble*>::iterator vertex;
Vector3d unitNormal, centroid, facetVel;
Vector3d langevinForce, vertexForce;
Vector3d extPressure, randomForce, dragForce;
Mat3x3d hydroTensor, S;
vector<Vector3d> randNums;
// Compute surface Mesh
surfaceMesh_->computeHull(localSites_);
// Get number of surface stunt doubles
sMesh = surfaceMesh_->getMesh();
nTriangles = sMesh.size();
if (doThermalCoupling_) {
// Generate all of the necessary random forces
randNums = genTriangleForces(nTriangles, variance_);
}
// Loop over the mesh faces
thisFacet = 0;
for (face = sMesh.begin(); face != sMesh.end(); ++face){
thisTriangle = *face;
vertexSDs = thisTriangle.getVertices();
thisArea = thisTriangle.getArea();
unitNormal = thisTriangle.getUnitNormal();
centroid = thisTriangle.getCentroid();
facetVel = thisTriangle.getFacetVelocity();
langevinForce = V3Zero;
if (doPressureCoupling_) {
extPressure = -unitNormal * (targetPressure_ * thisArea) /
PhysicalConstants::energyConvert;
langevinForce += extPressure;
}
if (doThermalCoupling_) {
hydroTensor = thisTriangle.computeHydrodynamicTensor(viscosity_);
hydroTensor *= PhysicalConstants::viscoConvert;
CholeskyDecomposition(hydroTensor, S);
randomForce = S * randNums[thisFacet++];
dragForce = -hydroTensor * facetVel;
langevinForce += randomForce + dragForce;
}
// Apply triangle force to stuntdouble vertices
for (vertex = vertexSDs.begin(); vertex != vertexSDs.end(); ++vertex){
if ((*vertex) != NULL){
vertexForce = langevinForce / RealType(3.0);
(*vertex)->addFrc(vertexForce);
}
}
}
veloMunge->removeComDrift();
veloMunge->removeAngularDrift();
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
currSnapshot->setVolume(surfaceMesh_->getVolume());
currSnapshot->setHullVolume(surfaceMesh_->getVolume());
ForceManager::postCalculation();
}
/**
* Constructs a @c param_type object from the "alpha" and "beta"
* parameters.
*
* Requires: alpha > 0 && beta > 0
*/
param_type(const RealType& alpha_arg = RealType(1.0),
const RealType& beta_arg = RealType(1.0))
: _alpha(alpha_arg), _beta(beta_arg)
{
}
/**
* Construct a param_type object. @c n
* is the parameter of the distribution.
*
* Requires: t >=0 && 0 <= p <= 1
*/
explicit param_type(RealType n_arg = RealType(1))
: _n(n_arg)
{}
/**
* Constructs the parameters of the distribution.
*
* Requires: 0 <= p <= 1
*/
explicit param_type(RealType p_arg = RealType(0.5))
: _p(p_arg)
{
BOOST_ASSERT(_p >= 0);
BOOST_ASSERT(_p <= 1);
}
/**
* Constructs a @c param_type object, representing a distribution
* that produces values uniformly distributed in the range [0, 1).
*/
param_type()
{
_weights.push_back(WeightType(1));
_intervals.push_back(RealType(0));
_intervals.push_back(RealType(1));
}
/** Constructs the parameters with p. */
explicit param_type(RealType p_arg = RealType(0.5))
: _p(p_arg)
{
BOOST_ASSERT(RealType(0) < _p && _p < RealType(1));
}
/** Constructs the parameters of the cauchy distribution. */
explicit param_type(RealType median_arg = RealType(0.0),
RealType sigma_arg = RealType(1.0))
: _median(median_arg), _sigma(sigma_arg) {}