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Refactor BsplineSet and SplineC2C
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Follow existing pattern for SplineC2C allowing for std::complex<T>
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@williamfgc
williamfgc committed Aug 22, 2023
1 parent d552cb0 commit df14b5a
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249 changes: 249 additions & 0 deletions src/QMCWaveFunctions/BsplineFactory/BsplineSetT.h
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//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2019 QMCPACK developers.
//
// File developed by: Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
// Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
// Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
// Mark A. Berrill, [email protected], Oak Ridge National Laboratory
// Ye Luo, [email protected], Argonne National Laboratory
//
// File created by: Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


/** @file BsplineSetT.h
*
* BsplineSet is a SPOSet derived class and serves as a base class for B-spline SPO C2C/C2R/R2R implementation
*/
#ifndef QMCPLUSPLUS_BSPLINESET_H
#define QMCPLUSPLUS_BSPLINESET_H

#include "QMCWaveFunctions/SPOSetT.h"
#include "spline/einspline_engine.hpp"
#include "spline/einspline_util.hpp"

namespace qmcplusplus
{
/** BsplineSet is the base class for SplineC2C, SplineC2R, SplineR2R.
* Its derived template classes manage the storage and evaluation at given precision.
* BsplineSet also implements a few fallback routines in case optimized implementation is not necessary in the derived class.
*/
template<class T>
class BsplineSetT : public SPOSetT<T>
{
public:
using PosType = typename SPOSetT<T>::PosType;
using ValueVector = typename SPOSetT<T>::ValueVector;
using GradVector = typename SPOSetT<T>::GradVector;
using HessVector = typename SPOSetT<T>::HessVector;
using GGGVector = typename SPOSetT<T>::GGGVector;
using ValueMatrix = typename SPOSetT<T>::ValueMatrix;
using GradMatrix = typename SPOSetT<T>::GradMatrix;
using HessMatrix = typename SPOSetT<T>::HessMatrix;
using GGGMatrix = typename SPOSetT<T>::GGGMatrix;

using value_type = typename SPOSetT<T>::ValueMatrix::value_type;
using grad_type = typename SPOSetT<T>::GradMatrix::value_type;

// used in derived classes
using RealType = typename SPOSetT<T>::RealType;
using ValueType = typename SPOSetT<T>::ValueType;

BsplineSetT(const std::string& my_name) : SPOSetT<T>(my_name), MyIndex(0), first_spo(0), last_spo(0) {}

virtual bool isComplex() const = 0;
virtual std::string getKeyword() const = 0;

auto& getHalfG() const { return HalfG; }

inline void init_base(int n)
{
kPoints.resize(n);
MakeTwoCopies.resize(n);
BandIndexMap.resize(n);
for (int i = 0; i < n; i++)
BandIndexMap[i] = i;
}

///remap kpoints to group general kpoints & special kpoints
int remap_kpoints()
{
std::vector<PosType> k_copy(kPoints);
const int nk = kPoints.size();
int nCB = 0;
//two pass
for (int i = 0; i < nk; ++i)
{
if (MakeTwoCopies[i])
{
kPoints[nCB] = k_copy[i];
BandIndexMap[nCB++] = i;
}
}
int nRealBands = nCB;
for (int i = 0; i < nk; ++i)
{
if (!MakeTwoCopies[i])
{
kPoints[nRealBands] = k_copy[i];
BandIndexMap[nRealBands++] = i;
}
}
return nCB; //return the number of complex bands
}

std::unique_ptr<SPOSetT<T>> makeClone() const override = 0;

void setOrbitalSetSize(int norbs) override { this->OrbitalSetSize = norbs; }

void evaluate_notranspose(const ParticleSet& P,
int first,
int last,
ValueMatrix& logdet,
GradMatrix& dlogdet,
ValueMatrix& d2logdet) override
{
for (int iat = first, i = 0; iat < last; ++iat, ++i)
{
ValueVector v(logdet[i], logdet.cols());
GradVector g(dlogdet[i], dlogdet.cols());
ValueVector l(d2logdet[i], d2logdet.cols());
this->evaluateVGL(P, iat, v, g, l);
}
}

void mw_evaluate_notranspose(const RefVectorWithLeader<SPOSetT<T>>& spo_list,
const RefVectorWithLeader<ParticleSet>& P_list,
int first,
int last,
const RefVector<ValueMatrix>& logdet_list,
const RefVector<GradMatrix>& dlogdet_list,
const RefVector<ValueMatrix>& d2logdet_list) const override
{
assert(this == &spo_list.getLeader());
const size_t nw = spo_list.size();
std::vector<ValueVector> mw_psi_v;
std::vector<GradVector> mw_dpsi_v;
std::vector<ValueVector> mw_d2psi_v;
RefVector<ValueVector> psi_v_list;
RefVector<GradVector> dpsi_v_list;
RefVector<ValueVector> d2psi_v_list;
mw_psi_v.reserve(nw);
mw_dpsi_v.reserve(nw);
mw_d2psi_v.reserve(nw);
psi_v_list.reserve(nw);
dpsi_v_list.reserve(nw);
d2psi_v_list.reserve(nw);

for (int iat = first, i = 0; iat < last; ++iat, ++i)
{
mw_psi_v.clear();
mw_dpsi_v.clear();
mw_d2psi_v.clear();
psi_v_list.clear();
dpsi_v_list.clear();
d2psi_v_list.clear();

for (int iw = 0; iw < nw; iw++)
{
mw_psi_v.emplace_back(logdet_list[iw].get()[i], logdet_list[iw].get().cols());
mw_dpsi_v.emplace_back(dlogdet_list[iw].get()[i], dlogdet_list[iw].get().cols());
mw_d2psi_v.emplace_back(d2logdet_list[iw].get()[i], d2logdet_list[iw].get().cols());
psi_v_list.push_back(mw_psi_v.back());
dpsi_v_list.push_back(mw_dpsi_v.back());
d2psi_v_list.push_back(mw_d2psi_v.back());
}

this->mw_evaluateVGL(spo_list, P_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list);
}
}

void evaluate_notranspose(const ParticleSet& P,
int first,
int last,
ValueMatrix& logdet,
GradMatrix& dlogdet,
HessMatrix& grad_grad_logdet) override
{
for (int iat = first, i = 0; iat < last; ++iat, ++i)
{
ValueVector v(logdet[i], logdet.cols());
GradVector g(dlogdet[i], dlogdet.cols());
HessVector h(grad_grad_logdet[i], grad_grad_logdet.cols());
this->evaluateVGH(P, iat, v, g, h);
}
}

void evaluate_notranspose(const ParticleSet& P,
int first,
int last,
ValueMatrix& logdet,
GradMatrix& dlogdet,
HessMatrix& grad_grad_logdet,
GGGMatrix& grad_grad_grad_logdet) override
{
for (int iat = first, i = 0; iat < last; ++iat, ++i)
{
ValueVector v(logdet[i], logdet.cols());
GradVector g(dlogdet[i], dlogdet.cols());
HessVector h(grad_grad_logdet[i], grad_grad_logdet.cols());
GGGVector gh(grad_grad_grad_logdet[i], grad_grad_grad_logdet.cols());
this->evaluateVGHGH(P, iat, v, g, h, gh);
}
}

void evaluateGradSource(const ParticleSet& P,
int first,
int last,
const ParticleSet& source,
int iat_src,
GradMatrix& gradphi) override
{
//Do nothing, since Einsplines don't explicitly depend on ion positions.
}

void evaluateGradSource(const ParticleSet& P,
int first,
int last,
const ParticleSet& source,
int iat_src,
GradMatrix& grad_phi,
HessMatrix& grad_grad_phi,
GradMatrix& grad_lapl_phi) override
{
//Do nothing, since Einsplines don't explicitly depend on ion positions.
}

template<class BSPLINESPO>
friend struct SplineSetReader;
friend struct BsplineReaderBase;


protected:
static const int D = QMCTraits::DIM;
///Index of this adoptor, when multiple adoptors are used for NUMA or distributed cases
size_t MyIndex;
///first index of the SPOs this Spline handles
size_t first_spo;
///last index of the SPOs this Spline handles
size_t last_spo;
///sign bits at the G/2 boundaries
TinyVector<int, D> HalfG;
///flags to unpack sin/cos
std::vector<bool> MakeTwoCopies;
/** kpoints for each unique orbitals.
* Note: for historic reason, this sign is opposite to what was used in DFT when orbitals were generated.
* Changing the sign requires updating all the evaluation code.
*/
std::vector<PosType> kPoints;
///remap splines to orbitals
aligned_vector<int> BandIndexMap;
///band offsets used for communication
std::vector<int> offset;
};

} // namespace qmcplusplus
#endif
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