//==========================================================

// Author: Lixin He,mohan

// DATE : 2008-11-6

//==========================================================

//#include "global.h"

#include "input.h"

#include "module_base/global_file.h"

#include "module_base/global_function.h"

#include "module_base/global_variable.h"

#include "module_base/timer.h"

#include "src_parallel/parallel_common.h"

#include <fstream>

#include <iomanip>

#include <iostream>

#include <sstream>

#include <stdio.h>

#include <string.h>

#include <vector>

Input INPUT;

void Input::Init(const std::string &fn)

{

ModuleBase::timer::tick("Input", "Init");

this->Default();

bool success = this->Read(fn);

this->Default_2();

// xiaohui add 2015-09-16

#ifdef __MPI

Parallel_Common::bcast_bool(input_error);

#endif

if (input_error == 1)

{

ModuleBase::WARNING_QUIT("Input", "Bad parameter, please check the input parameters in file INPUT");

}

#ifdef __MPI

Parallel_Common::bcast_bool(success);

#endif

if (!success)

{

ModuleBase::WARNING_QUIT("Input::Init", "Error during readin parameters.");

}

#ifdef __MPI

Bcast();

#endif

// mohan move forward 2011-02-26

//----------------------------------------------------------

// OTHRE CLASS MEMBER FUNCTION :

// NAME : Run::make_dir( dir name : OUT.suffix)

//----------------------------------------------------------

ModuleBase::Global_File::make_dir_out(this->suffix,

this->calculation,

this->out_mat_hs2,

GlobalV::MY_RANK,

this->mdp.md_restart,

this->out_alllog); // xiaohui add 2013-09-01

Check();

time_t time_now = time(NULL);

GlobalV::ofs_running << " "

<< std::endl;

GlobalV::ofs_running << " WELCOME TO ABACUS v3.0 "

<< std::endl;

GlobalV::ofs_running << " "

<< std::endl;

GlobalV::ofs_running << " 'Atomic-orbital Based Ab-initio Computation at UStc' "

<< std::endl;

GlobalV::ofs_running << " "

<< std::endl;

GlobalV::ofs_running << " Website: http://abacus.ustc.edu.cn/ "

<< std::endl;

GlobalV::ofs_running << " "

<< std::endl;

GlobalV::ofs_running << std::setiosflags(ios::right);

#ifdef __MPI

// GlobalV::ofs_running << " Version: Parallel, under ALPHA test" << std::endl;

GlobalV::ofs_running << " Version: Parallel, in development" << std::endl;

GlobalV::ofs_running << " Processor Number is " << GlobalV::NPROC << std::endl;

ModuleBase::TITLE("Input", "init");

ModuleBase::TITLE("Input", "Bcast");

#else

GlobalV::ofs_running << " This is SERIES version." << std::endl;

ModuleBase::TITLE("Input", "init");

#endif

GlobalV::ofs_running << " Start Time is " << ctime(&time_now);

GlobalV::ofs_running << " "

<< std::endl;

GlobalV::ofs_running << " ------------------------------------------------------------------------------------"

<< std::endl;

GlobalV::ofs_running << std::setiosflags(ios::left);

std::cout << std::setiosflags(ios::left);

GlobalV::ofs_running << "\n READING GENERAL INFORMATION" << std::endl;

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_out_dir", GlobalV::global_out_dir);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_in_card", GlobalV::global_in_card);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "pseudo_dir", GlobalV::global_pseudo_dir);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "orbital_dir", GlobalV::global_orbital_dir);

// ModuleBase::GlobalFunc::OUT(

// GlobalV::ofs_running,

// "pseudo_type",

// pseudo_type); // mohan add 2013-05-20 (xiaohui add 2013-06-23, GlobalV::global_pseudo_type -> pseudo_type)

ModuleBase::timer::tick("Input", "Init");

return;

}

void Input::Default(void)

{

ModuleBase::TITLE("Input", "Default");

//----------------------------------------------------------

// main parameters

//----------------------------------------------------------

// xiaohui modify 2015-03-25

// suffix = "MESIA";

suffix = "ABACUS";

stru_file = ""; // xiaohui modify 2015-02-01

kpoint_file = ""; // xiaohui modify 2015-02-01

pseudo_dir = "";

orbital_dir = ""; // liuyu add 2021-08-14

read_file_dir = "auto";

// pseudo_type = "auto"; // mohan add 2013-05-20 (xiaohui add 2013-06-23)

wannier_card = "";

latname = "test";

// xiaohui modify 2015-09-15, relax -> scf

// calculation = "relax";

calculation = "scf";

pseudo_rcut = 15.0; // qianrui add this parameter 2021-5

pseudo_mesh = false; // qianrui add this pararmeter

ntype = 0;

nbands = 0;

nbands_sto = 256;

nbands_istate = 5;

pw_seed = 1;

nche_sto = 100;

seed_sto = 0;

bndpar = 1;

kpar = 1;

initsto_freq = 0;

method_sto = 2;

npart_sto = 1;

cal_cond = false;

dos_nche = 100;

cond_nche = 20;

cond_dw = 0.1;

cond_wcut = 10;

cond_wenlarge = 10;

cond_fwhm = 0.3;

berry_phase = false;

gdir = 3;

towannier90 = false;

NNKP = "seedname.nnkp";

wannier_spin = "up";

kspacing = 0.0;

min_dist_coef = 0.2;

//----------------------------------------------------------

// electrons / spin

//----------------------------------------------------------

dft_functional = "default";

xc_temperature = 0.0;

nspin = 1;

nelec = 0.0;

lmaxmax = 2;

tot_magnetization = 0.0;

//----------------------------------------------------------

// new function

//----------------------------------------------------------

// local_basis=0; xiaohui modify 2013-09-01

// linear_scaling=false; xiaohui modify 2013-09-01

basis_type = "pw"; // xiaohui add 2013-09-01

ks_solver = "default"; // xiaohui add 2013-09-01

search_radius = -1.0; // unit: a.u. -1.0 has no meaning.

search_pbc = true;

symmetry = 0;

init_vel = false;

symmetry_prec = 1.0e-5; // LiuXh add 2021-08-12, accuracy for symmetry

cal_force = 0;

out_force = false;

force_thr = 1.0e-3;

force_thr_ev2 = 0;

stress_thr = 1.0e-2; // LiuXh add 20180515

press1 = 0.0;

press2 = 0.0;

press3 = 0.0;

cal_stress = false;

fixed_axes = "None"; // pengfei 2018-11-9

relax_method = "cg"; // pengfei 2014-10-13

relax_cg_thr = 0.5; // pengfei add 2013-08-15

out_level = "ie";

out_md_control = false;

relax_bfgs_w1 = 0.01; // mohan add 2011-03-13

relax_bfgs_w2 = 0.5;

relax_bfgs_rmax = 0.8; // bohr

relax_bfgs_rmin = 1e-5;

relax_bfgs_init = 0.5; // bohr

nbspline = -1;

//----------------------------------------------------------

// ecutwfc

//----------------------------------------------------------

// gamma_only = false;

gamma_only = false;

gamma_only_local = false;

ecutwfc = 0.0;

ecutrho = 0.0;

ncx = 0;

ncy = 0;

ncz = 0;

nx = 0;

ny = 0;

nz = 0;

bx = 2;

by = 2;

bz = 2;

//----------------------------------------------------------

// diagonalization

//----------------------------------------------------------

// diago_type = "default"; xiaohui modify 2013-09-01 //mohan update 2012-02-06

diago_proc = 0; // if 0, then diago_proc = GlobalV::NPROC

pw_diag_nmax = 50;

diago_cg_prec = 1; // mohan add 2012-03-31

pw_diag_ndim = 4;

pw_diag_thr = 1.0e-2;

nb2d = 0;

nurse = 0;

colour = 0;

t_in_h = 1;

vl_in_h = 1;

vnl_in_h = 1;

vh_in_h = 1;

vion_in_h = 1;

test_force = 0;

test_stress = 0;

//----------------------------------------------------------

// iteration

//----------------------------------------------------------

scf_thr = 1.0e-9;

scf_nmax = 40;

relax_nmax = 0;

out_stru = 0;

//----------------------------------------------------------

// occupation

//----------------------------------------------------------

occupations = "smearing"; // pengfei 2014-10-13

smearing_method = "fixed";

smearing_sigma = 0.01;

//----------------------------------------------------------

// charge mixing

//----------------------------------------------------------

mixing_mode = "pulay";

mixing_beta = 0.7;

mixing_ndim = 8;

mixing_gg0 = 0.00; // used in kerker method. mohan add 2014-09-27

//----------------------------------------------------------

// potential / charge / wavefunction / energy

//----------------------------------------------------------

init_wfc = "atomic";

mem_saver = 0;

printe = 100; // must > 0

init_chg = "atomic";

chg_extrap = "atomic"; // xiaohui modify 2015-02-01

out_freq_elec = 0;

out_freq_ion = 0;

out_chg = 0;

out_dm = 0;

deepks_out_labels = 0; // caoyu added 2020-11-24, mohan added 2021-01-03

deepks_scf = 0;

deepks_bandgap = 0;

deepks_out_unittest = 0;

bessel_lmax = 2; // mohan added 2021-01-03

bessel_rcut = 6.0;

bessel_tol = 1.0e-12;

out_pot = 0;

out_wfc_pw = 0;

out_wfc_r = 0;

out_dos = 0;

out_band = 0;

out_proj_band = 0;

out_mat_hs = 0;

out_mat_hs2 = 0; // LiuXh add 2019-07-15

out_mat_r = 0; // jingan add 2019-8-14

out_wfc_lcao = false;

out_alllog = false;

dos_emin_ev = -15; //(ev)

dos_emax_ev = 15; //(ev)

dos_edelta_ev = 0.01; //(ev)

dos_scale = 0.01;

b_coef = 0.07;

out_element_info = false;

//----------------------------------------------------------

// LCAO

//----------------------------------------------------------

lcao_ecut = 0; // (Ry)

lcao_dk = 0.01;

lcao_dr = 0.01;

lcao_rmax = 30; // (a.u.)

//----------------------------------------------------------

// efield and dipole correction Yu Liu add 2022-05-18

//----------------------------------------------------------

efield_flag = false;

dip_cor_flag = false;

efield_dir = 2;

efield_pos_max = 0.5;

efield_pos_dec = 0.1;

efield_amp = 0.0;

//----------------------------------------------------------

// gatefield Yu Liu add 2022-09-13

//----------------------------------------------------------

gate_flag = false;

zgate = 0.5;

relax = false;

block = false;

block_down = 0.45;

block_up = 0.55;

block_height = 0.1;

//----------------------------------------------------------

// vdw //jiyy add 2019-08-04

//----------------------------------------------------------

vdw_method = "none";

vdw_s6 = "default";

vdw_s8 = "default";

vdw_a1 = "default";

vdw_a2 = "default";

vdw_d = 20;

vdw_abc = false;

vdw_cutoff_radius = "default";

vdw_radius_unit = "Bohr";

vdw_cn_thr = 40.0;

vdw_cn_thr_unit = "Bohr";

vdw_C6_file = "default";

vdw_C6_unit = "Jnm6/mol";

vdw_R0_file = "default";

vdw_R0_unit = "A";

vdw_cutoff_type = "radius";

vdw_cutoff_period = {3, 3, 3};

//----------------------------------------------------------

// exx //Peize Lin add 2018-06-20

//----------------------------------------------------------

exx_hybrid_alpha = 0.25;

exx_hse_omega = 0.11;

exx_separate_loop = true;

exx_hybrid_step = 100;

exx_lambda = 0.3;

exx_pca_threshold = 0;

exx_c_threshold = 0;

exx_v_threshold = 0;

exx_dm_threshold = 0;

exx_schwarz_threshold = 0;

exx_cauchy_threshold = 0;

exx_ccp_threshold = 1E-8;

exx_ccp_rmesh_times = 10;

exx_distribute_type = "htime";

exx_opt_orb_lmax = 0;

exx_opt_orb_ecut = 0.0;

exx_opt_orb_tolerence = 0.0;

// added by zhengdy-soc

noncolin = false;

lspinorb = false;

soc_lambda = 1.0;

// xiaohui add 2015-09-16

input_error = 0;

//---------------------------------------------------------- //Fuxiang He add 2016-10-26

// tddft

//----------------------------------------------------------

tddft = 0;

td_scf_thr = 1e-9;

td_dt = 0.02;

td_force_dt = 0.02;

td_val_elec_01 = 1;

td_val_elec_02 = 1;

td_val_elec_03 = 1;

td_vext = 0;

td_vext_dire = 1;

td_timescale = 0.5;

td_vexttype = 1;

td_vextout = 0;

td_dipoleout = 0;

//---------------------------------------------------------- //Fuxiang He add 2016-10-26

// constrained DFT

//----------------------------------------------------------

GlobalV::ocp = 0;

// ocp_n = 0;

GlobalV::ocp_set = "none";

// for(int i=0; i<10000; i++)

// {

// GlobalV::ocp_kb[i] = 0.0;

// }

cell_factor = 1.2; // LiuXh add 20180619

out_mul = 0; // qi feng add 2019/9/10

//---------------------------------------------------------- //Peize Lin add 2020-04-04

// restart

//----------------------------------------------------------

restart_save = false;

restart_load = false;

//==========================================================

// test only

//==========================================================

test_skip_ewald = false;

//==========================================================

// DFT+U Xin Qu added on 2020-10-29

//==========================================================

dft_plus_u = false; // 1:DFT+U correction; 0：standard DFT calcullation

yukawa_potential = false;

yukawa_lambda = -1.0;

double_counting = 1;

omc = false;

dftu_type = 2;

//==========================================================

// DFT+DMFT Xin Qu added on 2020-08

//==========================================================

dft_plus_dmft = false;

//==========================================================

// implicit solvation model sunml added on 2022-04-04

//==========================================================

imp_sol = 0;

eb_k = 80.0;

tau = 1.0798 * 1e-5;

sigma_k = 0.6;

nc_k = 0.00037;

return;

}

bool Input::Read(const std::string &fn)

{

ModuleBase::TITLE("Input", "Read");

if (GlobalV::MY_RANK != 0)

return false;

std::ifstream ifs(fn.c_str(), ios::in); // "in_datas/input_parameters"

if (!ifs)

{

std::cout << " Can't find the INPUT file." << std::endl;

return false;

}

ifs.clear();

ifs.seekg(0);

char word[80];

char word1[80];

int ierr = 0;

// ifs >> std::setiosflags(ios::uppercase);

ifs.rdstate();

while (ifs.good())

{

ifs >> word;

ifs.ignore(150, '\n');

if (strcmp(word, "INPUT_PARAMETERS") == 0)

{

ierr = 1;

break;

}

ifs.rdstate();

}

if (ierr == 0)

{

std::cout << " Error parameter list." << std::endl;

return false; // return error : false

}

ifs.rdstate();

while (ifs.good())

{

ifs >> word1;

if (ifs.eof())

break;

strtolower(word1, word);

//----------------------------------------------------------

// main parameters

//----------------------------------------------------------

if (strcmp("suffix", word) == 0) // out dir

{

read_value(ifs, suffix);

}

else if (strcmp("stru_file", word) == 0) // xiaohui modify 2015-02-01

{

read_value(ifs, stru_file); // xiaohui modify 2015-02-01

}

else if (strcmp("pseudo_dir", word) == 0)

{

read_value(ifs, pseudo_dir);

}

// else if (strcmp("pseudo_type", word) == 0) // mohan add 2013-05-20 (xiaohui add 2013-06-23)

// {

// read_value(ifs, pseudo_type);

// }

else if (strcmp("orbital_dir", word) == 0) // liuyu add 2021-08-14

{

read_value(ifs, orbital_dir);

}

else if (strcmp("kpoint_file", word) == 0) // xiaohui modify 2015-02-01

{

read_value(ifs, kpoint_file); // xiaohui modify 2015-02-01

}

else if (strcmp("wannier_card", word) == 0) // mohan add 2009-12-25

{

read_value(ifs, wannier_card);

}

else if (strcmp("latname", word) == 0) // which material

{

read_value(ifs, latname);

}

else if (strcmp("pseudo_rcut", word) == 0) //

{

read_value(ifs, pseudo_rcut);

}

else if (strcmp("pseudo_mesh", word) == 0) //

{

read_value(ifs, pseudo_mesh);

}

else if (strcmp("calculation", word) == 0) // which type calculation

{

read_value(ifs, calculation);

}

else if (strcmp("ntype", word) == 0) // number of atom types

{

read_value(ifs, ntype);

}

else if (strcmp("nbands", word) == 0) // number of atom bands

{

read_value(ifs, nbands);

}

else if (strcmp("nbands_sto", word) == 0) // number of stochastic bands

{

read_value(ifs, nbands_sto);

}

else if (strcmp("kspacing", word) == 0)

{

read_value(ifs, kspacing);

}

else if (strcmp("min_dist_coef", word) == 0)

{

read_value(ifs, min_dist_coef);

}

else if (strcmp("nbands_istate", word) == 0) // number of atom bands

{

read_value(ifs, nbands_istate);

// Originally disabled in line 2401.

// if (nbands_istate < 0)

// ModuleBase::WARNING_QUIT("Input", "NBANDS_ISTATE must > 0");

}

else if (strcmp("nche_sto", word) == 0) // Chebyshev expansion order

{

read_value(ifs, nche_sto);

}

else if (strcmp("seed_sto", word) == 0)

{

read_value(ifs, seed_sto);

}

else if (strcmp("pw_seed", word) == 0)

{

read_value(ifs, pw_seed);

}

else if (strcmp("emax_sto", word) == 0)

{

read_value(ifs, emax_sto);

}

else if (strcmp("emin_sto", word) == 0)

{

read_value(ifs, emin_sto);

}

else if (strcmp("initsto_freq", word) == 0)

{

read_value(ifs, initsto_freq);

}

else if (strcmp("method_sto", word) == 0)

{

read_value(ifs, method_sto);

}

else if (strcmp("npart_sto", word) == 0)

{

read_value(ifs, npart_sto);

}

else if (strcmp("cal_cond", word) == 0)

{

read_value(ifs, cal_cond);

}

else if (strcmp("cond_nche", word) == 0)

{

read_value(ifs, cond_nche);

}

else if (strcmp("cond_dw", word) == 0)

{

read_value(ifs, cond_dw);

}

else if (strcmp("cond_wcut", word) == 0)

{

read_value(ifs, cond_wcut);

}

else if (strcmp("cond_wenlarge", word) == 0)

{

read_value(ifs, cond_wenlarge);

}

else if (strcmp("cond_fwhm", word) == 0)

{

read_value(ifs, cond_fwhm);

}

else if (strcmp("bndpar", word) == 0)

{

read_value(ifs, bndpar);

}

else if (strcmp("kpar", word) == 0) // number of pools

{

read_value(ifs, kpar);

}

else if (strcmp("berry_phase", word) == 0) // berry phase calculation

{

read_value(ifs, berry_phase);

}

else if (strcmp("gdir", word) == 0) // berry phase calculation

{

read_value(ifs, gdir);

}

else if (strcmp("towannier90", word) == 0) // add by jingan for wannier90

{

read_value(ifs, towannier90);

}

else if (strcmp("nnkpfile", word) == 0) // add by jingan for wannier90

{

read_value(ifs, NNKP);

}

else if (strcmp("wannier_spin", word) == 0) // add by jingan for wannier90

{

read_value(ifs, wannier_spin);

}

//----------------------------------------------------------

// electrons / spin

//----------------------------------------------------------

else if (strcmp("dft_functional", word) == 0)

{

read_value(ifs, dft_functional);

}

else if (strcmp("xc_temperature", word) == 0)

{

read_value(ifs, xc_temperature);

}

else if (strcmp("nspin", word) == 0)

{

read_value(ifs, nspin);

}

else if (strcmp("nelec", word) == 0)

{

read_value(ifs, nelec);

}

else if (strcmp("lmaxmax", word) == 0)

{

read_value(ifs, lmaxmax);

}

else if (strcmp("tot_magnetization", word) == 0)

{

read_value(ifs, tot_magnetization);

}

//----------------------------------------------------------

// new function

//----------------------------------------------------------

// else if (strcmp("local_basis", word) == 0)

//{

// read_value(ifs, local_basis);

//} xiaohui modify 2013-09-01

else if (strcmp("basis_type", word) == 0)

{

read_value(ifs, basis_type);

} // xiaohui add 2013-09-01

// else if (strcmp("linear_scaling", word) == 0)

//{

// read_value(ifs, linear_scaling);

// } xiaohui modify 2013-09-01

else if (strcmp("ks_solver", word) == 0)

{

read_value(ifs, ks_solver);

} // xiaohui add 2013-09-01

else if (strcmp("search_radius", word) == 0)

{

read_value(ifs, search_radius);

}

else if (strcmp("search_pbc", word) == 0)

{

read_value(ifs, search_pbc);

}

else if (strcmp("symmetry", word) == 0)

{

read_value(ifs, symmetry);

}

else if (strcmp("init_vel", word) == 0)

{

read_value(ifs, init_vel);

}

else if (strcmp("symmetry_prec", word) == 0) // LiuXh add 2021-08-12, accuracy for symmetry

{

read_value(ifs, symmetry_prec);

}

else if (strcmp("cal_force", word) == 0)

{

read_value(ifs, cal_force);

}

else if (strcmp("out_force", word) == 0)

{

read_value(ifs, out_force);

}

else if (strcmp("force_thr", word) == 0)

{

read_value(ifs, force_thr);

}

else if (strcmp("force_thr_ev", word) == 0)

{

read_value(ifs, force_thr);

force_thr = force_thr / 13.6058 * 0.529177;

}

else if (strcmp("force_thr_ev2", word) == 0)

{

read_value(ifs, force_thr_ev2);

}

else if (strcmp("stress_thr", word) == 0)

{

read_value(ifs, stress_thr);

}

else if (strcmp("press1", word) == 0)

{

read_value(ifs, press1);

}

else if (strcmp("press2", word) == 0)

{

read_value(ifs, press2);

}

else if (strcmp("press3", word) == 0)

{

read_value(ifs, press3);

}

else if (strcmp("cal_stress", word) == 0)

{

read_value(ifs, cal_stress);

}

else if (strcmp("fixed_axes", word) == 0)

{

read_value(ifs, fixed_axes);

}

else if (strcmp("relax_method", word) == 0)

{

read_value(ifs, relax_method);

}

else if (strcmp("relax_cg_thr", word) == 0) // pengfei add 2013-08-15

{

read_value(ifs, relax_cg_thr);

}

else if (strcmp("out_level", word) == 0)

{

read_value(ifs, out_level);

out_md_control = true;

}

else if (strcmp("relax_bfgs_w1", word) == 0)

{

read_value(ifs, relax_bfgs_w1);

}

else if (strcmp("relax_bfgs_w2", word) == 0)

{

read_value(ifs, relax_bfgs_w2);

}

else if (strcmp("relax_bfgs_rmax", word) == 0)

{

read_value(ifs, relax_bfgs_rmax);

}

else if (strcmp("relax_bfgs_rmin", word) == 0)

{

read_value(ifs, relax_bfgs_rmin);

}

else if (strcmp("relax_bfgs_init", word) == 0)

{

read_value(ifs, relax_bfgs_init);

}

// else if (strcmp("gauss_pao_flag", word) == 0)

// else if (strcmp("gauss_pao_flag", word) == 0)

// else if (strcmp("gauss_pao_flag", word) == 0)

// {

// read_value(ifs, gauss_PAO_flag);

// }

//----------------------------------------------------------

// plane waves

//----------------------------------------------------------

else if (strcmp("gamma_only", word) == 0)

{

read_value(ifs, gamma_only);

}

else if (strcmp("ecutwfc", word) == 0)

{

read_value(ifs, ecutwfc);

ecutrho = 4.0 * ecutwfc;

}

else if (strcmp("nx", word) == 0)

{

read_value(ifs, nx);

ncx = nx;

}

else if (strcmp("ny", word) == 0)

{

read_value(ifs, ny);

ncy = ny;

}

else if (strcmp("nz", word) == 0)

{

read_value(ifs, nz);

ncz = nz;

}

else if (strcmp("bx", word) == 0)

{

read_value(ifs, bx);

}

else if (strcmp("by", word) == 0)

{

read_value(ifs, by);

}

else if (strcmp("bz", word) == 0)

{

read_value(ifs, bz);

}

//----------------------------------------------------------

// diagonalization

//----------------------------------------------------------

// else if (strcmp("diago_type", word) == 0)

//{

// read_value(ifs, diago_type);

//} xiaohui modify 2013-09-01

else if (strcmp("diago_proc", word) == 0)

{

read_value(ifs, diago_proc);

}

else if (strcmp("pw_diag_nmax", word) == 0)

{

read_value(ifs, pw_diag_nmax);

}

else if (strcmp("diago_cg_prec", word) == 0) // mohan add 2012-03-31

{

read_value(ifs, diago_cg_prec);

}

else if (strcmp("pw_diag_ndim", word) == 0)

{

read_value(ifs, pw_diag_ndim);

}

else if (strcmp("pw_diag_thr", word) == 0)

{

read_value(ifs, pw_diag_thr);

}

else if (strcmp("nb2d", word) == 0)

{

read_value(ifs, nb2d);

}

else if (strcmp("nurse", word) == 0)

{

read_value(ifs, nurse);

}

else if (strcmp("colour", word) == 0)

{

read_value(ifs, colour);

}

else if (strcmp("nbspline", word) == 0)

{

read_value(ifs, nbspline);

}

else if (strcmp("t_in_h", word) == 0)

{

read_value(ifs, t_in_h);

}

else if (strcmp("vl_in_h", word) == 0)

{

read_value(ifs, vl_in_h);

}

else if (strcmp("vnl_in_h", word) == 0)

{

read_value(ifs, vnl_in_h);

}

else if (strcmp("vh_in_h", word) == 0)

{

read_value(ifs, vh_in_h);

}

else if (strcmp("vion_in_h", word) == 0)

{

read_value(ifs, vion_in_h);

}

else if (strcmp("test_force", word) == 0)

{

read_value(ifs, test_force);

}

else if (strcmp("test_stress", word) == 0)

{

read_value(ifs, test_stress);

}

//----------------------------------------------------------

// iteration

//----------------------------------------------------------

else if (strcmp("scf_thr", word) == 0)

{

read_value(ifs, scf_thr);

}

else if (strcmp("scf_nmax", word) == 0)

{

read_value(ifs, scf_nmax);

}

else if (strcmp("relax_nmax", word) == 0)

{

read_value(ifs, this->relax_nmax);

}

else if (strcmp("out_stru", word) == 0)

{

read_value(ifs, out_stru);

}

//----------------------------------------------------------

// occupation

//----------------------------------------------------------

// else if (strcmp("occupations", word) == 0)

//{

// read_value(ifs, occupations);

//}

else if (strcmp("smearing_method", word) == 0)

{

read_value(ifs, smearing_method);

}

else if (strcmp("smearing_sigma", word) == 0)

{

read_value(ifs, smearing_sigma);

}

else if (strcmp("smearing_sigma_temp", word) == 0)

{

double smearing_sigma_temp;

read_value(ifs, smearing_sigma_temp);

smearing_sigma = smearing_sigma_temp * 3.166815e-6;

}

//----------------------------------------------------------

// charge mixing

//----------------------------------------------------------

else if (strcmp("mixing_type", word) == 0)

{

read_value(ifs, mixing_mode);

// 2015-06-15, xiaohui

if (mixing_mode == "pulay-kerker")

{

mixing_gg0 = 1.5;

}

}

else if (strcmp("mixing_beta", word) == 0)

{

read_value(ifs, mixing_beta);

}

else if (strcmp("mixing_ndim", word) == 0)

{

read_value(ifs, mixing_ndim);

}

else if (strcmp("mixing_gg0", word) == 0) // mohan add 2014-09-27

{

read_value(ifs, mixing_gg0);

}

//----------------------------------------------------------

// charge / potential / wavefunction

//----------------------------------------------------------

else if (strcmp("read_file_dir", word) == 0)

{

read_value(ifs, read_file_dir);

}

else if (strcmp("init_wfc", word) == 0)

{

read_value(ifs, init_wfc);

}

else if (strcmp("mem_saver", word) == 0)

{

read_value(ifs, mem_saver);

}

else if (strcmp("printe", word) == 0)