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Atomic-orbital Based Ab-initio Computation at UStc
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ctrl_runner_lcao.h File Reference
#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_estate/elecstate.h"
#include "source_psi/psi.h"
#include "source_lcao/hamilt_lcao.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_lcao/setup_exx.h"
#include "source_lcao/setup_dm.h"
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Namespaces

namespace  ModuleIO
 

Functions

template<typename TK , typename TR >
void ModuleIO::ctrl_runner_lcao (UnitCell &ucell, const Input_para &inp, K_Vectors &kv, elecstate::ElecState *pelec, const LCAO_domain::Setup_DM< TK > &dmat, Parallel_Orbitals &pv, Parallel_Grid &pgrid, Grid_Driver &gd, psi::Psi< TK > *psi, Charge &chr, hamilt::HamiltLCAO< TK, TR > *p_hamilt, TwoCenterBundle &two_center_bundle, LCAO_Orbitals &orb, ModulePW::PW_Basis *pw_rho, ModulePW::PW_Basis *pw_rhod, Structure_Factor &sf, ModuleBase::matrix &vloc, Exx_NAO< TK > &exx_nao, surchem &solvent)