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

Add timers to subcomponent computation

This commit is contained in:
rcclay 2022-09-22 14:11:50 -06:00
parent f1c13c8554
commit 25e54749b6
1 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/QMCHamiltonians/QMCHamiltonian.cpp
View File

@ -1127,7 +1127,7 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
ParticleSet::ParticlePos& dEdR,
ParticleSet::ParticlePos& wf_grad)
{
// ScopedTimer evaluatederivtimer(*timer_manager.createTimer("NEW::evaluateIonDerivsFast"));
ScopedTimer evaluatederivtimer(*timer_manager.createTimer("FastDeriv::evaluateIonDerivsFast"));
if (!psi_wrapper_.isInitialized())
{
psi_in.initializeTWFFastDerivWrapper(P, psi_wrapper_);
@ -1214,7 +1214,7 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
RealType localEnergy = 0.0;
{
// ScopedTimer getmtimer(*timer_manager.createTimer("NEW::getM"));
ScopedTimer getmtimer(*timer_manager.createTimer("FastDeriv::getM"));
psi_wrapper_.getM(P, M_);
}
{
@ -1227,7 +1227,7 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
{
if (H[i]->dependsOnWaveFunction())
{
// ScopedTimer bmattimer(*timer_manager.createTimer("NEW::Btimer"));
ScopedTimer bmattimer(*timer_manager.createTimer("FastDeriv::B"));
H[i]->evaluateOneBodyOpMatrix(P, psi_wrapper_, B_);
}
else
@ -1246,7 +1246,7 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
localEnergy += nondiag_cont_re;
{
// ScopedTimer buildXtimer(*timer_manager.createTimer("NEW::buildX"));
ScopedTimer buildXtimer(*timer_manager.createTimer("FastDeriv::buildX"));
psi_wrapper_.buildX(Minv_, B_gs_, X_);
}
//And now we compute the 3N force derivatives. 3 at a time for each atom.
@ -1266,7 +1266,7 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
}
{
// ScopedTimer dmtimer(*timer_manager.createTimer("NEW::dM_timer"));
ScopedTimer dmtimer(*timer_manager.createTimer("FastDeriv::dM"));
//ion derivative of slater matrix.
psi_wrapper_.getIonGradM(P, ions, iat, dM_);
}
@ -1274,14 +1274,14 @@ QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicF
{
if (H[i]->dependsOnWaveFunction())
{
// ScopedTimer dBtimer(*timer_manager.createTimer("NEW::dB_timer"));
ScopedTimer dBtimer(*timer_manager.createTimer("FastDeriv::dB"));
H[i]->evaluateOneBodyOpMatrixForceDeriv(P, ions, psi_wrapper_, iat, dB_);
}
}
for (int idim = 0; idim < OHMMS_DIM; idim++)
{
// ScopedTimer computederivtimer(*timer_manager.createTimer("NEW::compute_deriv"));
ScopedTimer computederivtimer(*timer_manager.createTimer("FastDeriv::compute_deriv"));
psi_wrapper_.getGSMatrices(dB_[idim], dB_gs_[idim]);
psi_wrapper_.getGSMatrices(dM_[idim], dM_gs_[idim]);