abacus-develop/source/source_io/output_mat_sparse.cpp at develop · pplab/abacus-develop · GitHub

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#include "output_mat_sparse.h"

#include "source_io/cal_r_overlap_R.h"

#include "source_io/write_HS_R.h"

namespace ModuleIO

{

template <>

void output_mat_sparse(const bool& out_mat_hsR,

const bool& out_mat_dh,

const bool& out_mat_ds,

const bool& out_mat_t,

const bool& out_mat_r,

const int& istep,

const ModuleBase::matrix& v_eff,

const Parallel_Orbitals& pv,

Gint_k& gint_k,

const TwoCenterBundle& two_center_bundle,

const LCAO_Orbitals& orb,

UnitCell& ucell,

const Grid_Driver& grid,

const K_Vectors& kv,

hamilt::Hamilt<double>* p_ham)

{

}

template <>

void output_mat_sparse(const bool& out_mat_hsR,

const bool& out_mat_dh,

const bool& out_mat_ds,

const bool& out_mat_t,

const bool& out_mat_r,

const int& istep,

const ModuleBase::matrix& v_eff,

const Parallel_Orbitals& pv,

Gint_k& gint_k,

const TwoCenterBundle& two_center_bundle,

const LCAO_Orbitals& orb,

UnitCell& ucell,

const Grid_Driver& grid,

const K_Vectors& kv,

hamilt::Hamilt<std::complex<double>>* p_ham)

{

LCAO_HS_Arrays HS_Arrays; // store sparse arrays

//! generate a file containing the Hamiltonian and S(overlap) matrices

if (out_mat_hsR)

{

output_HSR(ucell,istep, v_eff, pv, HS_Arrays, grid, kv, p_ham);

}

//! generate a file containing the kinetic energy matrix

if (out_mat_t)

{

output_TR(istep, ucell, pv, HS_Arrays, grid, two_center_bundle, orb);

}

//! generate a file containing the derivatives of the Hamiltonian matrix (in Ry/Bohr)

if (out_mat_dh)

{

output_dHR(istep,

v_eff,

gint_k, // mohan add 2024-04-01

ucell,

pv,

HS_Arrays,

grid, // mohan add 2024-04-06

two_center_bundle,

orb,

kv); // LiuXh add 2019-07-15

}

//! generate a file containing the derivatives of the overlap matrix (in Ry/Bohr)

if (out_mat_ds)

{

output_dSR(istep,

ucell,

pv,

HS_Arrays,

grid, // mohan add 2024-04-06

two_center_bundle,

orb,

kv);

}

// add by jingan for out r_R matrix 2019.8.14

if (out_mat_r)

{

cal_r_overlap_R r_matrix;

r_matrix.init(ucell, pv, orb);

if (out_mat_hsR)

{

r_matrix.out_rR_other(ucell,istep, HS_Arrays.output_R_coor);

}

else

{

r_matrix.out_rR(ucell, grid, istep);

}

return;

}

} // namespace ModuleIO

abacus-develop/source/source_io/output_mat_sparse.cpp at develop · pplab/abacus-develop · GitHub

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