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Refactor: Unified make_table operation in PSIInit #5639

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Refactor: Unified make_table operation in PSIInit #5639

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24 changes: 0 additions & 24 deletions source/module_hsolver/hsolver_pw_sdft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -28,30 +28,6 @@ void HSolverPW_SDFT<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
const int nbands = psi.get_nbands();
const int nks = psi.get_nk();

//---------------------------------------------------------------------------------------------------------------
//---------------------------------for psi init guess!!!!--------------------------------------------------------
//---------------------------------------------------------------------------------------------------------------
// if (!PARAM.inp.psi_initializer && !this->initialed_psi && this->basis_type == "pw")
// {
// for (int ik = 0; ik < nks; ++ik)
// {
// /// update H(k) for each k point
// pHamilt->updateHk(ik);

// if (nbands > 0 && GlobalV::MY_STOGROUP == 0)
// {
// /// update psi pointer for each k point
// psi.fix_k(ik);

// /// for psi init guess!!!!
// hamilt::diago_PAO_in_pw_k2(this->ctx, ik, psi, this->wfc_basis, this->pwf, pHamilt);
// }
// }
// }
//---------------------------------------------------------------------------------------------------------------
//---------------------------------------------------------------------------------------------------------------
//---------------------------------------------------------------------------------------------------------------

// prepare for the precondition of diagonalization
std::vector<double> precondition(psi.get_nbasis(), 0.0);

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11 changes: 9 additions & 2 deletions source/module_psi/psi_init.cpp
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Expand Up @@ -81,8 +81,12 @@ void PSIInit<T, Device>::prepare_init(Structure_Factor* p_sf,
this->psi_init->initialize(p_sf, pw_wfc, p_ucell, random_seed, p_ppcell);
#endif



// always new->initialize->tabulate->allocate->proj_ao_onkG
this->psi_init->tabulate();
// this->psi_init->tabulate();


ModuleBase::timer::tick("PSIInit", "prepare_init");
}

Expand Down Expand Up @@ -138,7 +142,10 @@ void PSIInit<T, Device>::make_table(const int nks, Structure_Factor* p_sf)
{
if (this->use_psiinitializer)
{
} // do not need to do anything because the interpolate table is unchanged
// do not need to do anything because the interpolate table is unchanged
// what ???
this->psi_init->tabulate();
}
else // old initialization method, used in EXX calculation
{
this->wf_old.init_after_vc(nks); // reallocate wanf2, the planewave expansion of lcao
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6 changes: 4 additions & 2 deletions source/module_psi/wf_atomic.cpp
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Expand Up @@ -91,9 +91,11 @@ void WF_atomic::init_at_1(Structure_Factor *sf_in)
int nmesh;
if(PARAM.inp.pseudo_mesh) {
nmesh = atom->ncpp.mesh;
} else {
}
else
{
nmesh = atom->ncpp.msh;
}
}

// check the unit condition
double *inner_part = new double[nmesh];
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