scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

add to SpinorSet mw_evaluateVGLandRatioGradsWithSpin

This commit is contained in:
Cody Melton 2022-08-25 10:28:55 -06:00
parent dc8ccd8324
commit e32d3aba45
4 changed files with 95 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/QMCWaveFunctions/SPOSet.h
View File

@ -313,7 +313,7 @@ public:
* @param phi_vgl_v orbital values, gradients and laplacians of all the walkers
* @param ratios, ratios of all walkers
* @param grads, spatial gradients of all walkers
* @param spingras, spin gradients of all walkers
* @param spingrads, spin gradients of all walkers
*/
virtual void mw_evaluateVGLandDetRatioGradsWithSpin(const RefVectorWithLeader<SPOSet>& spo_list,
const RefVectorWithLeader<ParticleSet>& P_list,

69
src/QMCWaveFunctions/SpinorSet.cpp
View File

@ -211,6 +211,75 @@ void SpinorSet::mw_evaluateVGLWithSpin(const RefVectorWithLeader<SPOSet>& spo_li
}
}
void SpinorSet::mw_evaluateVGLandDetRatioGradsWithSpin(const RefVectorWithLeader<SPOSet>& spo_list,
const RefVectorWithLeader<ParticleSet>& P_list,
int iat,
const std::vector<const ValueType*>& invRow_ptr_list,
OffloadMWVGLArray& phi_vgl_v,
std::vector<ValueType>& ratios,
std::vector<GradType>& grads,
std::vector<ValueType>& spingrads) const
{
auto& spo_leader = spo_list.getCastedLeader<SpinorSet>();
auto& P_leader = P_list.getLeader();
assert(this == &spo_leader);
assert(phi_vgl_v.size(0) == DIM_VGL);
assert(phi_vgl_v.size(1) == spo_list.size());
const size_t nw = spo_list.size();
const size_t norb_requested = phi_vgl_v.size(2);
OffloadMWVGLArray up_phi_vgl_v, dn_phi_vgl_v;
up_phi_vgl_v.resize(DIM_VGL, nw, norb_requested);
dn_phi_vgl_v.resize(DIM_VGL, nw, norb_requested);
std::vector<ValueType> up_ratios(nw), dn_ratios(nw);
std::vector<GradType> up_grads(nw), dn_grads(nw);
SPOSet& up_spo_leader = *(spo_leader.spo_up);
SPOSet& dn_spo_leader = *(spo_leader.spo_dn);
RefVectorWithLeader<SPOSet> up_spo_list(up_spo_leader);
RefVectorWithLeader<SPOSet> dn_spo_list(dn_spo_leader);
up_spo_list.reserve(nw);
dn_spo_list.reserve(nw);
for (int iw = 0; iw < nw; iw++)
{
SpinorSet& spinor = spo_list.getCastedElement<SpinorSet>(iw);
up_spo_list.emplace_back(*(spinor.spo_up));
dn_spo_list.emplace_back(*(spinor.spo_dn));
}
up_spo_leader.mw_evaluateVGLandDetRatioGrads(up_spo_list, P_list, iat, invRow_ptr_list, up_phi_vgl_v, up_ratios,
up_grads);
dn_spo_leader.mw_evaluateVGLandDetRatioGrads(dn_spo_list, P_list, iat, invRow_ptr_list, dn_phi_vgl_v, dn_ratios,
dn_grads);
for (int iw = 0; iw < nw; iw++)
{
ParticleSet::Scalar_t s = P_list[iw].activeSpin(iat);
RealType coss = std::cos(s);
RealType sins = std::sin(s);
ValueType eis(coss, sins);
ValueType emis(coss, -sins);
ValueType eye(0, 1.0);
ratios[iw] = eis * up_ratios[iw] + emis * dn_ratios[iw];
grads[iw] = (eis * up_grads[iw] * up_ratios[iw] + emis * dn_grads[iw] * dn_ratios[iw]) / ratios[iw];
spingrads[iw] = eye * (eis * up_ratios[iw] - emis * dn_ratios[iw]) / ratios[iw];
for (int idim = 0; idim < DIM_VGL; idim++)
{
ValueType* phi_g = phi_vgl_v.data_at(idim, iw, 0);
ValueType* up_phi_g = up_phi_vgl_v.data_at(idim, iw, 0);
ValueType* dn_phi_g = dn_phi_vgl_v.data_at(idim, iw, 0);
for (int iorb = 0; iorb < norb_requested; iorb++)
phi_g[iorb] = eis * up_phi_g[iorb] + emis * dn_phi_g[iorb];
}
}
phi_vgl_v.updateTo();
}
void SpinorSet::evaluate_notranspose(const ParticleSet& P,
int first,
int last,

20
src/QMCWaveFunctions/SpinorSet.h
View File

@ -89,6 +89,26 @@ public:
const RefVector<ValueVector>& d2psi_v_list,
const RefVector<ValueVector>& dspin_v_list) const override;
/** evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio
* and grads of multiple walkers. Device data of phi_vgl_v must be up-to-date upon return.
* Includes spin gradients
* @param spo_list the list of SPOSet pointers in a walker batch
* @param P_list the list of ParticleSet pointers in a walker batch
* @param iat active particle
* @param phi_vgl_v orbital values, gradients and laplacians of all the walkers
* @param ratios, ratios of all walkers
* @param grads, spatial gradients of all walkers
* @param spingrads, spin gradients of all walkers
*/
void mw_evaluateVGLandDetRatioGradsWithSpin(const RefVectorWithLeader<SPOSet>& spo_list,
const RefVectorWithLeader<ParticleSet>& P_list,
int iat,
const std::vector<const ValueType*>& invRow_ptr_list,
OffloadMWVGLArray& phi_vgl_v,
std::vector<ValueType>& ratios,
std::vector<GradType>& grads,
std::vector<ValueType>& spingrads) const override;
/** evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles
* @param P current ParticleSet
* @param first starting index of the particles

5
src/QMCWaveFunctions/tests/test_DiracDeterminantBatched.cpp
View File

@ -758,6 +758,8 @@ void test_DiracDeterminantBatched_spinor_update(const int delay_rank, DetMatInve
REQUIRE(grads[iw][2] == ComplexApprox(ValueType(1.2792642963632226, 0.12110307514989149)));
}
std::fill(ratios.begin(), ratios.end(), 0);
std::fill(grads.begin(), grads.end(), 0);
dd.mw_ratioGradWithSpin(dd_ref_list, p_ref_list, 1, ratios, grads, spingrads);
for (int iw = 0; iw < grads.size(); iw++)
{
@ -769,6 +771,7 @@ void test_DiracDeterminantBatched_spinor_update(const int delay_rank, DetMatInve
}
//reject move and check for initial values for mw_evalGrad
std::fill(grads.begin(), grads.end(), 0);
elec_.mw_accept_rejectMove<CoordsType::POS_SPIN>(p_ref_list, 1, {false, false});
dd.mw_evalGrad(dd_ref_list, p_ref_list, 1, grads);
for (int iw = 0; iw < grads.size(); iw++)
@ -778,6 +781,8 @@ void test_DiracDeterminantBatched_spinor_update(const int delay_rank, DetMatInve
REQUIRE(grads[iw][2] == ComplexApprox(G_list[iw].get()[1][2]));
}
std::fill(grads.begin(), grads.end(), 0);
std::fill(spingrads.begin(), spingrads.end(), 0);
dd.mw_evalGradWithSpin(dd_ref_list, p_ref_list, 1, grads, spingrads);
for (int iw = 0; iw < grads.size(); iw++)
{