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Introduction to ABACUS: Path to PW calculation - Part 6
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Introduction to ABACUS: Path to PW calculation - Part 6
Introduction to ABACUS: Path to PW calculation - Part 6
📃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
代码块
template<typename FPTYPE, typename Device>
void ESolver_KS<FPTYPE, Device>::Init(Input& inp, UnitCell& ucell)
{
....
if(GlobalV::BASIS_TYPE=="pw" || GlobalV::CALCULATION=="get_wf")
{
//Envelope function is calculated as lcao_in_pw
//new plane wave basis
#ifdef __MPI
this->pw_wfc->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
#endif
this->pw_wfc->initgrids(inp.ref_cell_factor * ucell.lat0,
ucell.latvec,
this->pw_rho->nx,
this->pw_rho->ny,
this->pw_rho->nz);
this->pw_wfc->initparameters(false, inp.ecutwfc, this->kv.nks, this->kv.kvec_d.data());
#ifdef __MPI
if(INPUT.pw_seed > 0) MPI_Allreduce(MPI_IN_PLACE, &this->pw_wfc->ggecut, 1, MPI_DOUBLE, MPI_MAX , MPI_COMM_WORLD);
//qianrui add 2021-8-13 to make different kpar parameters can get the same results
#endif
this->pw_wfc->setuptransform();
for (int ik = 0; ik < this->kv.nks; ++ik)
this->kv.ngk[ik] = this->pw_wfc->npwk[ik];
this->pw_wfc->collect_local_pw();
this->print_wfcfft(inp, GlobalV::ofs_running);
}
PW_Basis_k::initgrids()
⚠注意，在ESolver_KS的构造函数中有
代码块
namespace ModuleESolver
{
template<typename FPTYPE, typename Device>
ESolver_KS<FPTYPE, Device>::ESolver_KS()
{
....
pw_wfc = new ModulePW::PW_Basis_K_Big(GlobalV::device_flag, GlobalV::precision_flag);
ModulePW::PW_Basis_K_Big* tmp = static_cast<ModulePW::PW_Basis_K_Big*>(pw_wfc);