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just test #5644

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09cd59d
remove already_initpsi
haozhihan Nov 28, 2024
8b81708
remove useless code
haozhihan Nov 28, 2024
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8 changes: 1 addition & 7 deletions source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -376,13 +376,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
this->kspw_psi,
this->p_hamilt,
this->ppcell,
GlobalV::ofs_running,
this->already_initpsi);

if (this->already_initpsi == false)
{
this->already_initpsi = true;
}
GlobalV::ofs_running);
}
}

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2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks_pw.h
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Expand Up @@ -63,8 +63,6 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>

psi::Psi<std::complex<double>, Device>* __kspw_psi = nullptr;

bool already_initpsi = false;

using castmem_2d_d2h_op
= base_device::memory::cast_memory_op<std::complex<double>, T, base_device::DEVICE_CPU, Device>;

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24 changes: 0 additions & 24 deletions source/module_hsolver/hsolver_pw_sdft.cpp
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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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6 changes: 2 additions & 4 deletions source/module_psi/psi_init.cpp
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Expand Up @@ -152,8 +152,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
psi::Psi<T, Device>* kspw_psi,
hamilt::Hamilt<T, Device>* p_hamilt,
const pseudopot_cell_vnl& nlpp,
std::ofstream& ofs_running,
const bool is_already_initpsi)
std::ofstream& ofs_running)
{
ModuleBase::timer::tick("PSIInit", "initialize_psi");

Expand Down Expand Up @@ -255,8 +254,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
}
else
{
//! note: is_already_initpsi will be false in init_after_vc when vc changes.
if (PARAM.inp.basis_type == "pw" && is_already_initpsi == false)
if (PARAM.inp.basis_type == "pw")
{
for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
{
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4 changes: 1 addition & 3 deletions source/module_psi/psi_init.h
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Expand Up @@ -48,14 +48,12 @@ class PSIInit
* @param psi store the wavefunction
* @param p_hamilt Hamiltonian operator
* @param ofs_running output stream for running information
* @param is_already_initpsi whether psi has been initialized
*/
void initialize_psi(Psi<std::complex<double>>* psi,
psi::Psi<T, Device>* kspw_psi,
hamilt::Hamilt<T, Device>* p_hamilt,
const pseudopot_cell_vnl& nlpp,
std::ofstream& ofs_running,
const bool is_already_initpsi);
std::ofstream& ofs_running);

/**
* @brief get the psi_initializer
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