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Grid/Grid/qcd/hmc/integrators/Integrator.h
Peter Boyle 3a4a662dc6 Integrator over to smeared force structure
2023-06-13 11:53:38 -04:00

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/*************************************************************************************
Grid physics library, www.github.com/paboyle/Grid
Source file: ./lib/qcd/hmc/integrators/Integrator.h
Copyright (C) 2015
Author: Azusa Yamaguchi <ayamaguc@staffmail.ed.ac.uk>
Author: Peter Boyle <paboyle@ph.ed.ac.uk>
Author: Guido Cossu <cossu@post.kek.jp>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
See the full license in the file "LICENSE" in the top level distribution
directory
*************************************************************************************/
/* END LEGAL */
//--------------------------------------------------------------------
#ifndef INTEGRATOR_INCLUDED
#define INTEGRATOR_INCLUDED
#include <memory>
NAMESPACE_BEGIN(Grid);
class IntegratorParameters: Serializable {
public:
GRID_SERIALIZABLE_CLASS_MEMBERS(IntegratorParameters,
std::string, name, // name of the integrator
unsigned int, MDsteps, // number of outer steps
RealD, trajL) // trajectory length
IntegratorParameters(int MDsteps_ = 10, RealD trajL_ = 1.0)
: MDsteps(MDsteps_),
trajL(trajL_) {};
template <class ReaderClass, typename std::enable_if<isReader<ReaderClass>::value, int >::type = 0 >
IntegratorParameters(ReaderClass & Reader)
{
std::cout << GridLogMessage << "Reading integrator\n";
read(Reader, "Integrator", *this);
}
void print_parameters() const {
std::cout << GridLogMessage << "[Integrator] Type : " << name << std::endl;
std::cout << GridLogMessage << "[Integrator] Trajectory length : " << trajL << std::endl;
std::cout << GridLogMessage << "[Integrator] Number of MD steps : " << MDsteps << std::endl;
std::cout << GridLogMessage << "[Integrator] Step size : " << trajL/MDsteps << std::endl;
}
};
/*! @brief Class for Molecular Dynamics management */
template <class FieldImplementation_, class SmearingPolicy, class RepresentationPolicy>
class Integrator {
protected:
public:
typedef FieldImplementation_ FieldImplementation;
typedef typename FieldImplementation::Field MomentaField; //for readability
typedef typename FieldImplementation::Field Field;
int levels; // number of integration levels
double t_U; // Track time passing on each level and for U and for P
std::vector<double> t_P;
MomentaField P;
SmearingPolicy& Smearer;
RepresentationPolicy Representations;
IntegratorParameters Params;
//Filters allow the user to manipulate the conjugate momentum, for example to freeze links in DDHMC
//It is applied whenever the momentum is updated / refreshed
//The default filter does nothing
MomentumFilterBase<MomentaField> const* MomFilter;
const ActionSet<Field, RepresentationPolicy> as;
//Get a pointer to a shared static instance of the "do-nothing" momentum filter to serve as a default
static MomentumFilterBase<MomentaField> const* getDefaultMomFilter(){
static MomentumFilterNone<MomentaField> filter;
return &filter;
}
void update_P(Field& U, int level, double ep)
{
t_P[level] += ep;
update_P(P, U, level, ep);
std::cout << GridLogIntegrator << "[" << level << "] P " << " dt " << ep << " : t_P " << t_P[level] << std::endl;
}
// to be used by the actionlevel class to iterate
// over the representations
struct _updateP
{
template <class FieldType, class GF, class Repr>
void operator()(std::vector<Action<FieldType>*> repr_set, Repr& Rep,
GF& Mom, GF& U, double ep) {
for (int a = 0; a < repr_set.size(); ++a) {
FieldType forceR(U.Grid());
// Implement smearing only for the fundamental representation now
repr_set.at(a)->deriv(Rep.U, forceR);
GF force = Rep.RtoFundamentalProject(forceR); // Ta for the fundamental rep
Real force_abs = std::sqrt(norm2(force)/(U.Grid()->gSites()));
std::cout << GridLogIntegrator << "Hirep Force average: " << force_abs << std::endl;
Mom -= force * ep* HMC_MOMENTUM_DENOMINATOR;;
}
}
} update_P_hireps{};
void update_P(MomentaField& Mom, Field& U, int level, double ep) {
// input U actually not used in the fundamental case
// Fundamental updates, include smearing
for (int a = 0; a < as[level].actions.size(); ++a) {
double start_full = usecond();
Field force(U.Grid());
conformable(U.Grid(), Mom.Grid());
double start_force = usecond();
std::cout << GridLogMessage << "AuditForce["<<level<<"]["<<a<<"] before"<<std::endl;
as[level].actions.at(a)->deriv_timer_start();
as[level].actions.at(a)->deriv(Smearer, force); // deriv should NOT include Ta
as[level].actions.at(a)->deriv_timer_stop();
std::cout << GridLogMessage << "AuditForce["<<level<<"]["<<a<<"] after"<<std::endl;
auto name = as[level].actions.at(a)->action_name();
force = FieldImplementation::projectForce(force); // Ta for gauge fields
double end_force = usecond();
MomFilter->applyFilter(force);
std::cout << GridLogIntegrator << " update_P : Level [" << level <<"]["<<a <<"] "<<name<<" dt "<<ep<< std::endl;
Real force_abs = std::sqrt(norm2(force)/U.Grid()->gSites()); //average per-site norm. nb. norm2(latt) = \sum_x norm2(latt[x])
Real impulse_abs = force_abs * ep * HMC_MOMENTUM_DENOMINATOR;
Real force_max = std::sqrt(maxLocalNorm2(force));
Real impulse_max = force_max * ep * HMC_MOMENTUM_DENOMINATOR;
as[level].actions.at(a)->deriv_log(force_abs,force_max,impulse_abs,impulse_max);
std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] dt : " << ep <<" "<<name<<std::endl;
std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Force average: " << force_abs <<" "<<name<<std::endl;
std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Force max : " << force_max <<" "<<name<<std::endl;
std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Fdt average : " << impulse_abs <<" "<<name<<std::endl;
std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Fdt max : " << impulse_max <<" "<<name<<std::endl;
Mom -= force * ep* HMC_MOMENTUM_DENOMINATOR;;
double end_full = usecond();
double time_full = (end_full - start_full) / 1e3;
double time_force = (end_force - start_force) / 1e3;
std::cout << GridLogMessage << "["<<level<<"]["<<a<<"] P update elapsed time: " << time_full << " ms (force: " << time_force << " ms)" << std::endl;
}
// Force from the other representations
as[level].apply(update_P_hireps, Representations, Mom, U, ep);
}
void update_U(Field& U, double ep)
{
update_U(P, U, ep);
t_U += ep;
int fl = levels - 1;
std::cout << GridLogIntegrator << " " << "[" << fl << "] U " << " dt " << ep << " : t_U " << t_U << std::endl;
}
void update_U(MomentaField& Mom, Field& U, double ep)
{
MomentaField MomFiltered(Mom.Grid());
MomFiltered = Mom;
MomFilter->applyFilter(MomFiltered);
// exponential of Mom*U in the gauge fields case
FieldImplementation::update_field(MomFiltered, U, ep);
// Update the smeared fields, can be implemented as observer
Smearer.set_Field(U);
// Update the higher representations fields
Representations.update(U); // void functions if fundamental representation
}
virtual void step(Field& U, int level, int first, int last) = 0;
public:
Integrator(GridBase* grid, IntegratorParameters Par,
ActionSet<Field, RepresentationPolicy>& Aset,
SmearingPolicy& Sm)
: Params(Par),
as(Aset),
P(grid),
levels(Aset.size()),
Smearer(Sm),
Representations(grid)
{
t_P.resize(levels, 0.0);
t_U = 0.0;
// initialization of smearer delegated outside of Integrator
//Default the momentum filter to "do-nothing"
MomFilter = getDefaultMomFilter();
};
virtual ~Integrator() {}
virtual std::string integrator_name() = 0;
//Set the momentum filter allowing for manipulation of the conjugate momentum
void setMomentumFilter(const MomentumFilterBase<MomentaField> &filter){
MomFilter = &filter;
}
//Access the conjugate momentum
const MomentaField & getMomentum() const{ return P; }
void reset_timer(void)
{
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
as[level].actions.at(actionID)->reset_timer();
}
}
}
void print_timer(void)
{
std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::" << std::endl;
std::cout << GridLogMessage << " Refresh cumulative timings "<<std::endl;
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
std::cout << GridLogMessage
<< as[level].actions.at(actionID)->action_name()
<<"["<<level<<"]["<< actionID<<"] "
<< as[level].actions.at(actionID)->refresh_us*1.0e-6<<" s"<< std::endl;
}
}
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
std::cout << GridLogMessage << " Action cumulative timings "<<std::endl;
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
std::cout << GridLogMessage
<< as[level].actions.at(actionID)->action_name()
<<"["<<level<<"]["<< actionID<<"] "
<< as[level].actions.at(actionID)->S_us*1.0e-6<<" s"<< std::endl;
}
}
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
std::cout << GridLogMessage << " Force cumulative timings "<<std::endl;
std::cout << GridLogMessage << "------------------------- "<<std::endl;
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
std::cout << GridLogMessage
<< as[level].actions.at(actionID)->action_name()
<<"["<<level<<"]["<< actionID<<"] "
<< as[level].actions.at(actionID)->deriv_us*1.0e-6<<" s"<< std::endl;
}
}
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
std::cout << GridLogMessage << " Dslash counts "<<std::endl;
std::cout << GridLogMessage << "------------------------- "<<std::endl;
uint64_t full, partial, dirichlet;
DslashGetCounts(dirichlet,partial,full);
std::cout << GridLogMessage << " Full BCs : "<<full<<std::endl;
std::cout << GridLogMessage << " Partial dirichlet BCs : "<<partial<<std::endl;
std::cout << GridLogMessage << " Dirichlet BCs : "<<dirichlet<<std::endl;
std::cout << GridLogMessage << "--------------------------- "<<std::endl;
std::cout << GridLogMessage << " Force average size "<<std::endl;
std::cout << GridLogMessage << "------------------------- "<<std::endl;
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
std::cout << GridLogMessage
<< as[level].actions.at(actionID)->action_name()
<<"["<<level<<"]["<< actionID<<"] :\n\t\t "
<<" force max " << as[level].actions.at(actionID)->deriv_max_average()
<<" norm " << as[level].actions.at(actionID)->deriv_norm_average()
<<" Fdt max " << as[level].actions.at(actionID)->Fdt_max_average()
<<" Fdt norm " << as[level].actions.at(actionID)->Fdt_norm_average()
<<" calls " << as[level].actions.at(actionID)->deriv_num
<< std::endl;
}
}
std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::"<< std::endl;
}
void print_parameters()
{
std::cout << GridLogMessage << "[Integrator] Name : "<< integrator_name() << std::endl;
Params.print_parameters();
}
void print_actions()
{
std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::" << std::endl;
std::cout << GridLogMessage << "[Integrator] Action summary: "<<std::endl;
for (int level = 0; level < as.size(); ++level) {
std::cout << GridLogMessage << "[Integrator] ---- Level: "<< level << std::endl;
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
std::cout << GridLogMessage << "["<< as[level].actions.at(actionID)->action_name() << "] ID: " << actionID << std::endl;
std::cout << as[level].actions.at(actionID)->LogParameters();
}
}
std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::"<< std::endl;
}
void reverse_momenta()
{
P *= -1.0;
}
// to be used by the actionlevel class to iterate
// over the representations
struct _refresh {
template <class FieldType, class Repr>
void operator()(std::vector<Action<FieldType>*> repr_set, Repr& Rep, GridSerialRNG & sRNG, GridParallelRNG& pRNG) {
for (int a = 0; a < repr_set.size(); ++a){
repr_set.at(a)->refresh(Rep.U, sRNG, pRNG);
std::cout << GridLogDebug << "Hirep refreshing pseudofermions" << std::endl;
}
}
} refresh_hireps{};
// Initialization of momenta and actions
void refresh(Field& U, GridSerialRNG & sRNG, GridParallelRNG& pRNG)
{
assert(P.Grid() == U.Grid());
std::cout << GridLogIntegrator << "Integrator refresh" << std::endl;
std::cout << GridLogIntegrator << "Generating momentum" << std::endl;
FieldImplementation::generate_momenta(P, sRNG, pRNG);
// Update the smeared fields, can be implemented as observer
// necessary to keep the fields updated even after a reject
// of the Metropolis
std::cout << GridLogIntegrator << "Updating smeared fields" << std::endl;
Smearer.set_Field(U);
// Set the (eventual) representations gauge fields
std::cout << GridLogIntegrator << "Updating representations" << std::endl;
Representations.update(U);
// The Smearer is attached to a pointer of the gauge field
// automatically gets the correct field
// whether or not has been accepted in the previous sweep
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
// get gauge field from the SmearingPolicy and
// based on the boolean is_smeared in actionID
auto name = as[level].actions.at(actionID)->action_name();
std::cout << GridLogMessage << "refresh [" << level << "][" << actionID << "] "<<name << std::endl;
as[level].actions.at(actionID)->refresh_timer_start();
as[level].actions.at(actionID)->refresh(Smearer, sRNG, pRNG);
as[level].actions.at(actionID)->refresh_timer_stop();
}
// Refresh the higher representation actions
as[level].apply(refresh_hireps, Representations, sRNG, pRNG);
}
}
// to be used by the actionlevel class to iterate
// over the representations
struct _S {
template <class FieldType, class Repr>
void operator()(std::vector<Action<FieldType>*> repr_set, Repr& Rep, int level, RealD& H) {
for (int a = 0; a < repr_set.size(); ++a) {
RealD Hterm = repr_set.at(a)->S(Rep.U);
std::cout << GridLogMessage << "S Level " << level << " term " << a << " H Hirep = " << Hterm << std::endl;
H += Hterm;
}
}
} S_hireps{};
// Calculate action
RealD S(Field& U)
{ // here also U not used
std::cout << GridLogIntegrator << "Integrator action\n";
RealD H = - FieldImplementation::FieldSquareNorm(P)/HMC_MOMENTUM_DENOMINATOR; // - trace (P*P)/denom
RealD Hterm;
// Actions
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
// get gauge field from the SmearingPolicy and
// based on the boolean is_smeared in actionID
std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] action eval " << std::endl;
as[level].actions.at(actionID)->S_timer_start();
Hterm = as[level].actions.at(actionID)->S(Smearer);
as[level].actions.at(actionID)->S_timer_stop();
std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] H = " << Hterm << std::endl;
H += Hterm;
}
as[level].apply(S_hireps, Representations, level, H);
}
return H;
}
struct _Sinitial {
template <class FieldType, class Repr>
void operator()(std::vector<Action<FieldType>*> repr_set, Repr& Rep, int level, RealD& H) {
for (int a = 0; a < repr_set.size(); ++a) {
RealD Hterm = repr_set.at(a)->Sinitial(Rep.U);
std::cout << GridLogMessage << "Sinitial Level " << level << " term " << a << " H Hirep = " << Hterm << std::endl;
H += Hterm;
}
}
} Sinitial_hireps{};
RealD Sinitial(Field& U)
{ // here also U not used
std::cout << GridLogIntegrator << "Integrator initial action\n";
RealD H = - FieldImplementation::FieldSquareNorm(P)/HMC_MOMENTUM_DENOMINATOR; // - trace (P*P)/denom
RealD Hterm;
// Actions
for (int level = 0; level < as.size(); ++level) {
for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
// get gauge field from the SmearingPolicy and
// based on the boolean is_smeared in actionID
std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] action eval " << std::endl;
as[level].actions.at(actionID)->S_timer_start();
Hterm = as[level].actions.at(actionID)->S(Smearer);
as[level].actions.at(actionID)->S_timer_stop();
std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] H = " << Hterm << std::endl;
H += Hterm;
}
as[level].apply(Sinitial_hireps, Representations, level, H);
}
return H;
}
void integrate(Field& U)
{
// reset the clocks
t_U = 0;
for (int level = 0; level < as.size(); ++level) {
t_P[level] = 0;
}
for (int stp = 0; stp < Params.MDsteps; ++stp) { // MD step
int first_step = (stp == 0);
int last_step = (stp == Params.MDsteps - 1);
this->step(U, 0, first_step, last_step);
}
// Check the clocks all match on all levels
for (int level = 0; level < as.size(); ++level) {
assert(fabs(t_U - t_P[level]) < 1.0e-6); // must be the same
std::cout << GridLogIntegrator << " times[" << level << "]= " << t_P[level] << " " << t_U << std::endl;
}
FieldImplementation::Project(U);
// and that we indeed got to the end of the trajectory
assert(fabs(t_U - Params.trajL) < 1.0e-6);
}
};
NAMESPACE_END(Grid);
#endif // INTEGRATOR_INCLUDED
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