北京大学陈默涵课题组用户2166
Introduction to ABACUS: Path to PW calculation - Part 7
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Introduction to ABACUS: Path to PW calculation - Part 7
Introduction to ABACUS: Path to PW calculation - Part 7
📃写在前面
1.
不脱离代码——避免读者看完手册后对代码没有一丁点概念
2.
不堆砌代码解释——避免平庸的代码解释，努力兼顾拉近读者和代码距离的同时，做到提纲挈领，不逐行复制代码后进行停留在代码语义上的解释
Driver
Driver::atomic_world()
Driver::driver_run()
多层继承：Init() functions in esolver class
终于来到和原本p_esolver相同的类的成员函数Init()：
代码块
template <typename FPTYPE, typename Device>
void ESolver_KS_PW<FPTYPE, Device>::Init(Input& inp, UnitCell& ucell)
{
ESolver_KS<FPTYPE, Device>::Init(inp, ucell); // <- we just leave from here
// Initialize HSolver
if (this->phsol == nullptr)
{
this->phsol = new hsolver::HSolverPW<FPTYPE, Device>(this->pw_wfc, &this->wf);
}
// Initialize ElecState
if (this->pelec == nullptr)
{
this->pelec = new elecstate::ElecStatePW<FPTYPE, Device>(this->pw_wfc, &(this->chr), &(this->kv), this->pw_rho, this->pw_big);
}
// Initialize the charge density
this->pelec->charge->allocate(GlobalV::NSPIN);
this->pelec->omega = GlobalC::ucell.omega;
// Initialize the potential
if (this->pelec->pot == nullptr)
{
this->pelec->pot = new elecstate::Potential(this->pw_rho, &GlobalC::ucell, &(GlobalC::ppcell.vloc), &(this->sf), &(this->pelec->f_en.etxc), &(this->pelec->f_en.vtxc));
}
this->Init_GlobalC(inp, ucell);
if (GlobalV::ocp) this->pelec->fixed_weights(GlobalV::ocp_kb);
}
Initialization of HSolverPW object