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

// AUTHOR : mohan

// DATE : 2008-11-07

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

#include "global_variable.h"

#include <fstream>

#include <iomanip>

#include <iostream>

#include <sstream>

#include <string>

#include <vector>

namespace GlobalV

{

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

// EXPLAIN : Basic Global Variables

// In practice calculation, these values are set in

// input.cpp.

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

int NBANDS = 0;

int NBANDS_ISTATE = 0; // default number.

int NLOCAL = 0; // total number of local basis.

double KSPACING = 0.0;

double MIN_DIST_COEF = 0.2;

double PSEUDORCUT;

bool PSEUDO_MESH;

std::string CALCULATION = "scf";

int EFIELD_FLAG = 0; // 5: add electric field

int DIP_COR_FLAG = 0; // 7: add dipole field

bool GATE_FLAG = false; // add gate field

double NELEC = 0;

std::string DFT_FUNCTIONAL = "default";

double XC_TEMPERATURE = 0.0;

int NSPIN = 1; // LDA

bool TWO_EFERMI = 0; // two fermi energy, exist only magnetization is fixed.

int CURRENT_SPIN = 0;

int CURRENT_K = 0;

int CAL_FORCE = 0; // if cal_force >1, means do the grid integration 'cal_force' times.

double FORCE_THR = 1.0e-3;

bool CAL_STRESS = false;

double PRESS1 = 0.0;

double PRESS2 = 0.0;

double PRESS3 = 0.0;

double PRESSURE = 0.0;

std::string RELAX_METHOD = "bfgs";

std::string OUT_LEVEL = "ie";

int OUT_FREQ_ELEC = 0;

int OUT_FREQ_ION = 0;

int RELAX_NMAX = 20;

int MD_NSTEP = 20;

int SCF_NMAX = 50;

std::string BASIS_TYPE = "pw"; // xiaohui add 2013-09-01

std::string KS_SOLVER = "cg"; // xiaohui add 2013-09-01

double SEARCH_RADIUS = -1.0;

bool SEARCH_PBC = true;

bool SPARSE_MATRIX = false;

int DIAGO_PROC = 0;

int PW_DIAG_NMAX = 30;

int DIAGO_CG_PREC = 1; // mohan add 2012-03-31

int PW_DIAG_NDIM = 4;

double PW_DIAG_THR = 1.0e-2;

int NB2D = 1;

double SCF_THR = 1.0e-9;

double DQ = 0.010; // space between Q points of the reciprocal radial tab

int NQX = 10000; // number of points describing reciprocal radial tab

int NURSE = 0; // used for debug.

bool COLOUR = 0;

bool GAMMA_ONLY_LOCAL = 0; // mohan add 2010-10-20

bool GAMMA_ONLY_PW = 0; // mohan add 2012-06-05

int T_IN_H = 1; // mohan add 2010-11-28

int VL_IN_H = 1;

int VNL_IN_H = 1;

int VH_IN_H = 1;

int VION_IN_H = 1;

int ZEEMAN_IN_H = 1;

double STRESS_THR = 1.0e-2; // LiuXh add 20180515

int ocp = 0;

std::string ocp_set = "none";

std::vector<double> ocp_kb(10000);

// int ocp_n=0;

// double ocp_kb[10000];

int out_mul = 0; // qifeng add 2019/9/10

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

// EXPLAIN : Parallel information

// GLOBAL VARIABLES :

// NAME : NPROC( global number of process )

// NAME : KPAR( global number of pools )

// NAME : MY_RANK( global index of process )

// NAME : MY_POOL( global index of pool (count in pool))

// NAME : NPROC_IN_POOL( local number of process in a pool.)

// NAME : RANK_IN_POOL( global index of pool (count in process),

// my_rank in each pool)

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

int NPROC = 1;

int KPAR = 1;

int NSTOGROUP = 1;

int MY_RANK = 0;

int MY_POOL = 0;

int MY_STOGROUP = 0;

int NPROC_IN_POOL = 1;

int NPROC_IN_STOGROUP = 1;

int RANK_IN_POOL = 0;

int RANK_IN_STOGROUP = 0;

int DRANK = -1; // mohan add 2012-01-13, must be -1, so we can recognize who didn't in DIAG_WORLD

int DSIZE = KPAR;

int DCOLOR = -1;

int GRANK = MY_RANK;

int GSIZE = DSIZE;

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

// EXPLAIN :

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

std::string global_in_card = "INPUT";

std::string stru_file = "STRU";

std::string global_kpoint_card = "KPT";

std::string global_wannier_card;

std::string global_pseudo_dir = "";

std::string global_orbital_dir = ""; // liuyu add 2021-08-14

// std::string global_pseudo_type = "auto";

std::string global_epm_pseudo_card;

std::string global_out_dir;

std::string global_readin_dir; // zhengdy modified

std::string global_stru_dir;

std::string global_matrix_dir;

std::ofstream ofs_running;

std::ofstream ofs_warning;

std::ofstream ofs_info; // output math lib info

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

// EXPLAIN : test level for each class

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

int test_input = 0;

int test_winput = 0;

int test_kpoint = 0;

int test_atom = 0;

int test_unitcell = 0;

int test_symmetry = 0;

int test_fft = 0;

int test_pw = 0;

int test_elec = 0;

int test_wf = 0;

int test_charge = 0;

int test_potential = 0;

int test_energy = 0;

// for test purpose, skip ewald calculation

bool test_skip_ewald = false;

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

// src_lcao

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

int test_atom_arrange = 0;

int test_atom_input = 0;

int test_grid = 0; // 4 now

int test_grid_driver = 0; // 4 now

int test_overlap = 0;

int TEST_FORCE = 0; // mohan add 2011-03-18

int TEST_STRESS = 0; // zhengdy add 2018-05-16

int test_gridt = 0; // mohan add 2011-03-17

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

// src_pseudo

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

int test_pseudo_cell = 0; // 2 : output readin data

int test_pp = 0; // pp: pseudopotential

int test_kmesh = 0;

int test_relax_method = 0;

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

// src_tools

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

int test_deconstructor = 0;

// added by zhengdy-soc

bool NONCOLIN = false;

bool LSPINORB = false;

bool DOMAG = false;

bool DOMAG_Z = false;

int NPOL = 1;

int PRENSPIN = 1;

double soc_lambda = 1.0;

bool FINAL_SCF = false; // LiuXh add 20180619

bool deepks_out_labels = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16

bool deepks_scf = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16

bool deepks_bandgap = false; // for bandgap label. QO added 2021-12-15

bool deepks_out_unittest = false;

bool deepks_setorb = false;

int vnl_method = 1; // set defauld vnl method as old, added by zhengdy 2021-10-11

bool out_element_info = false; // added by zhengdy 2021-11-26

bool imp_sol = false; // implicit solvation. sunml added 2022-04-04

double eb_k = 80.0;

double tau = 1.0798 * 1e-5;

double sigma_k = 0.6;

double nc_k = 0.00037;

} // namespace GlobalV