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Refactor: remove pelec frome hsolverpw solve func #4846

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merged 4 commits into from
Aug 1, 2024
+17 −21
Merged

Refactor: remove pelec frome hsolverpw solve func #4846

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148fbb7
remove pelec frome hsolverpw solve func
haozhihan Jul 31, 2024
28fa3e8
fix test bug
haozhihan Jul 31, 2024
e87f405
fix test bug
haozhihan Jul 31, 2024
9e16e72
Merge branch 'develop' into remove-pes
haozhihan Aug 1, 2024
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fix test bug
@haozhihan
haozhihan committed Jul 31, 2024

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commit e87f405ba936a3effda7591b01f8eec8474dff81
6 changes: 3 additions & 3 deletions source/module_hsolver/hsolver_pw.cpp
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Original file line number Diff line number Diff line change
@@ -293,7 +293,7 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,

// prepare for the precondition of diagonalization
std::vector<Real> precondition(psi.get_nbasis(), 0.0);
std::vector<Real> eigenvalues(psi.get_nk() * psi.get_nbands(), 0.0);
std::vector<Real> eigenvalues(pes->ekb.nr * pes->ekb.nc, 0.0);
std::vector<bool> is_occupied(psi.get_nk() * psi.get_nbands(), true);
if (this->method == "dav_subspace")
{
@@ -325,7 +325,7 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
#endif

/// solve eigenvector and eigenvalue for H(k)
this->hamiltSolvePsiK(pHamilt, psi, precondition, eigenvalues.data() + ik * psi.get_nbands());
this->hamiltSolvePsiK(pHamilt, psi, precondition, eigenvalues.data() + ik * pes->ekb.nc);

if (skip_charge)
{
@@ -346,7 +346,7 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
pes->ekb.c,
// out_eigenvalues,
eigenvalues.data(),
psi.get_nk() * psi.get_nbands());
pes->ekb.nr * pes->ekb.nc);

// psi only should be initialed once for PW
if (!this->initialed_psi)