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Merge branch 'develop' into reduce-nlpp-options-doc

This commit is contained in:
Ye Luo 2022-08-23 19:05:42 -05:00 committed by GitHub
parent 6855634a04 cd63b3a0a9
commit 9a6b615ffb
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GPG Key ID: 4AEE18F83AFDEB23
5 changed files with 110 additions and 17 deletions
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1
src/QMCWaveFunctions/BsplineFactory/SplineR2R.h
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@ -79,6 +79,7 @@ public:
virtual std::string getClassName() const override { return "SplineR2R"; }
virtual std::string getKeyword() const override { return "SplineR2R"; }
bool isComplex() const override { return false; };
bool isRotationSupported() const override { return true; }
std::unique_ptr<SPOSet> makeClone() const override { return std::make_unique<SplineR2R>(*this); }

2
src/QMCWaveFunctions/LCAO/LCAOrbitalSet.h
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@ -49,6 +49,8 @@ public:
virtual std::string getClassName() const override { return "LCAOrbitalSet"; }
bool isRotationSupported() const override { return true; }
bool hasIonDerivs() const override { return true; }
std::unique_ptr<SPOSet> makeClone() const override;

98
src/QMCWaveFunctions/SPOSet.cpp
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@ -232,6 +232,89 @@ void SPOSet::evaluateVGHGH(const ParticleSet& P,
"::evaluate(P,iat,psi,dpsi,dhpsi,dghpsi) (vector quantities)\n");
}
void SPOSet::applyRotation(const ValueMatrix& rot_mat, bool use_stored_copy)
{
if (isRotationSupported())
throw std::logic_error("Bug!! " + getClassName() +
"::applyRotation "
"must be overloaded when the SPOSet supports rotation.");
}
void SPOSet::evaluateDerivatives(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
Vector<ValueType>& dhpsioverpsi,
const int& FirstIndex,
const int& LastIndex)
{
if (isOptimizable())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateDerivatives "
"must be overloaded when the SPOSet is optimizable.");
}
/** Evaluate the derivative of the optimized orbitals with respect to the parameters
* this is used only for MSD, to be refined for better serving both single and multi SD
*/
void SPOSet::evaluateDerivatives(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
Vector<ValueType>& dhpsioverpsi,
const ValueType& psiCurrent,
const std::vector<ValueType>& Coeff,
const std::vector<size_t>& C2node_up,
const std::vector<size_t>& C2node_dn,
const ValueVector& detValues_up,
const ValueVector& detValues_dn,
const GradMatrix& grads_up,
const GradMatrix& grads_dn,
const ValueMatrix& lapls_up,
const ValueMatrix& lapls_dn,
const ValueMatrix& M_up,
const ValueMatrix& M_dn,
const ValueMatrix& Minv_up,
const ValueMatrix& Minv_dn,
const GradMatrix& B_grad,
const ValueMatrix& B_lapl,
const std::vector<int>& detData_up,
const size_t N1,
const size_t N2,
const size_t NP1,
const size_t NP2,
const std::vector<std::vector<int>>& lookup_tbl)
{
if (isOptimizable())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateDerivatives "
"must be overloaded when the SPOSet is optimizable.");
}
/** Evaluate the derivative of the optimized orbitals with respect to the parameters
* this is used only for MSD, to be refined for better serving both single and multi SD
*/
void SPOSet::evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
const QTFull::ValueType& psiCurrent,
const std::vector<ValueType>& Coeff,
const std::vector<size_t>& C2node_up,
const std::vector<size_t>& C2node_dn,
const ValueVector& detValues_up,
const ValueVector& detValues_dn,
const ValueMatrix& M_up,
const ValueMatrix& M_dn,
const ValueMatrix& Minv_up,
const ValueMatrix& Minv_dn,
const std::vector<int>& detData_up,
const std::vector<std::vector<int>>& lookup_tbl)
{
if (isOptimizable())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateDerivativesWF "
"must be overloaded when the SPOSet is optimizable.");
}
void SPOSet::evaluateGradSource(const ParticleSet& P,
int first,
int last,
@ -239,7 +322,10 @@ void SPOSet::evaluateGradSource(const ParticleSet& P,
int iat_src,
GradMatrix& gradphi)
{
throw std::runtime_error("SPOSetBase::evalGradSource is not implemented");
if (hasIonDerivs())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateGradSource "
"must be overloaded when the SPOSet has ion derivatives.");
}
void SPOSet::evaluateGradSource(const ParticleSet& P,
@ -251,7 +337,10 @@ void SPOSet::evaluateGradSource(const ParticleSet& P,
HessMatrix& grad_grad_phi,
GradMatrix& grad_lapl_phi)
{
throw std::runtime_error("SPOSetBase::evalGradSource is not implemented");
if (hasIonDerivs())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateGradSource "
"must be overloaded when the SPOSet has ion derivatives.");
}
void SPOSet::evaluateGradSourceRow(const ParticleSet& P,
@ -260,7 +349,10 @@ void SPOSet::evaluateGradSourceRow(const ParticleSet& P,
int iat_src,
GradVector& gradphi)
{
throw std::runtime_error("SPOSetBase::evalGradSourceRow is not implemented");
if (hasIonDerivs())
throw std::logic_error("Bug!! " + getClassName() +
"::evaluateGradSourceRow "
"must be overloaded when the SPOSet has ion derivatives.");
}
void SPOSet::evaluate_spin(const ParticleSet& P, int iat, ValueVector& psi, ValueVector& dpsi)

23
src/QMCWaveFunctions/SPOSet.h
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@ -115,23 +115,20 @@ public:
virtual void buildOptVariables(const size_t nel) {}
// For the MSD case rotations must be created in MultiSlaterDetTableMethod class
virtual void buildOptVariables(const std::vector<std::pair<int, int>>& rotations) {}
// store parameters before getting destroyed by rotation.
/// return true if this SPOSet can be wrappered by RotatedSPO
virtual bool isRotationSupported() const { return false; }
/// store parameters before getting destroyed by rotation.
virtual void storeParamsBeforeRotation() {}
// apply rotation to all the orbitals
virtual void applyRotation(const ValueMatrix& rot_mat, bool use_stored_copy = false)
{
std::ostringstream o;
o << "SPOSet::applyRotation is not implemented by " << getClassName() << std::endl;
APP_ABORT(o.str());
}
/// apply rotation to all the orbitals
virtual void applyRotation(const ValueMatrix& rot_mat, bool use_stored_copy = false);
virtual void evaluateDerivatives(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
Vector<ValueType>& dhpsioverpsi,
const int& FirstIndex,
const int& LastIndex)
{}
const int& LastIndex);
/** Evaluate the derivative of the optimized orbitals with respect to the parameters
* this is used only for MSD, to be refined for better serving both single and multi SD
*/
@ -160,8 +157,7 @@ public:
const size_t N2,
const size_t NP1,
const size_t NP2,
const std::vector<std::vector<int>>& lookup_tbl)
{}
const std::vector<std::vector<int>>& lookup_tbl);
/** Evaluate the derivative of the optimized orbitals with respect to the parameters
* this is used only for MSD, to be refined for better serving both single and multi SD
@ -180,8 +176,7 @@ public:
const ValueMatrix& Minv_up,
const ValueMatrix& Minv_dn,
const std::vector<int>& detData_up,
const std::vector<std::vector<int>>& lookup_tbl)
{}
const std::vector<std::vector<int>>& lookup_tbl);
/** set the OrbitalSetSize
* @param norbs number of single-particle orbitals

3
src/QMCWaveFunctions/SPOSetBuilder.cpp
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@ -98,6 +98,9 @@ std::unique_ptr<SPOSet> SPOSetBuilder::createSPOSet(xmlNodePtr cur)
// create sposet with rotation
auto& sposet_ref = *sposet;
app_log() << " SPOSet " << sposet_ref.getName() << " is optimizable\n";
if (!sposet_ref.isRotationSupported())
myComm->barrier_and_abort("Orbital rotation not supported with '" + sposet_ref.getName() + "' of type '" +
sposet_ref.getClassName() + "'.");
auto rot_spo = std::make_unique<RotatedSPOs>(sposet_ref.getName(), std::move(sposet));
xmlNodePtr tcur = cur->xmlChildrenNode;
while (tcur != NULL)