ctrl_scf_lcao.h

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#ifndef CTRL_SCF_LCAO_H
#define CTRL_SCF_LCAO_H
 
#include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle
#include "source_basis/module_pw/pw_basis_k.h"         // use ModulePW::PW_Basis_K and ModulePW::PW_Basis
#include "source_cell/klist.h"                         // use K_Vectors
#include "source_cell/unitcell.h"                      // use UnitCell
#include "source_estate/elecstate.h"                   // use elecstate::ElecStateLCAO<TK>
#include "source_estate/module_dm/density_matrix.h"    // mohan add 2025-11-04
#include "source_lcao/hamilt_lcao.h"                   // use hamilt::HamiltLCAO<TK, TR>
#include "source_lcao/module_dftu/dftu.h"              // mohan add 20251107
#include "source_lcao/module_rdmft/rdmft.h"            // use RDMFT codes
#include "source_lcao/setup_deepks.h"                  // for deepks, mohan add 20251008
#include "source_lcao/setup_exx.h"                     // for exx, mohan add 20251008
#include "source_psi/psi.h"                            // use Psi<TK>
#include "source_pw/module_pwdft/structure_factor.h"   // use Structure_Factor
 
#include <complex>
 
namespace ModuleIO
{
// in principle, we need to add const for all of the variables, mohan note 2025-06-05
template <typename TK, typename TR>
void ctrl_scf_lcao(UnitCell& ucell,
                   const Input_para& inp,
                   K_Vectors& kv,
                   elecstate::ElecState* pelec,
                   elecstate::DensityMatrix<TK, double>* dm, // mohan add 2025-11-04
                   Parallel_Orbitals& pv,
                   Grid_Driver& gd,
                   psi::Psi<TK>* psi,
                   hamilt::HamiltLCAO<TK, TR>* p_hamilt,
                   Plus_U& dftu, // mohan add 2025-11-07
                   TwoCenterBundle& two_center_bundle,
                   LCAO_Orbitals& orb,
                   const ModulePW::PW_Basis_K* pw_wfc,   // for berryphase
                   const ModulePW::PW_Basis* pw_rho,     // for berryphase
                   const ModulePW::PW_Basis_Big* pw_big, // for Wannier90
                   const Structure_Factor& sf,           // for Wannier90
                   rdmft::RDMFT<TK, TR>& rdmft_solver,   // for RDMFT
                   Setup_DeePKS<TK>& deepks,
                   Exx_NAO<TK>& exx_nao,
                   const bool conv_esolver,
                   const bool scf_nmax_flag,
                   const int istep);
} // namespace ModuleIO
#endif