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

// AUTHOR : mohan

// DATE : 2008-11-07

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

#ifndef GLOBAL_VARIABLE_H

#define GLOBAL_VARIABLE_H

#include <fstream>

#include <iomanip>

#include <iostream>

#include <sstream>

#include <string>

#include <vector>

namespace GlobalV

{

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

// EXPLAIN : Basic Global Variables

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

extern int NBANDS;

extern int NBANDS_ISTATE; // 1.05 // mohan add 2011-03-22

extern int NLOCAL; // 1.1 // mohan add 2009-05-29

extern double KSPACING;

extern double MIN_DIST_COEF;

extern double PSEUDORCUT;

extern bool PSEUDO_MESH;

extern std::string CALCULATION; // 2 "scf";"nscf" ;"symmetry"

extern int EFIELD_FLAG; // 5 add electric field

extern int DIP_COR_FLAG; // 7 add dipole correction

extern bool GATE_FLAG; // add gate field

extern double NELEC;

extern std::string DFT_FUNCTIONAL; // 6.5 change the DFT functional from input file.

extern double XC_TEMPERATURE;

extern int NSPIN; // 7

extern bool TWO_EFERMI; // 7.5 mohan add 2011-04-03, two fermi energy, exist if magnetization is fixed.

extern int CURRENT_SPIN; // 8

extern int CURRENT_K; // 8

extern int CAL_FORCE; // 8.1

extern double FORCE_THR; // 8.2

extern bool CAL_STRESS; // 8.25 calcualte the stress

extern double PRESS1;

extern double PRESS2;

extern double PRESS3;

extern double PRESSURE;

extern std::string RELAX_METHOD;

extern std::string OUT_LEVEL;

extern int OUT_FREQ_ELEC;

extern int OUT_FREQ_ION;

extern int RELAX_NMAX; // 8.3

extern int SCF_NMAX; // 8.4

extern int MD_NSTEP;

extern std::string BASIS_TYPE; // xiaohui add 2013-09-01

extern std::string KS_SOLVER; // xiaohui add 2013-09-01

extern double SEARCH_RADIUS; // 11.1 // mohan add 2011-03-10

extern bool SEARCH_PBC; // 11.2 // mohan add 2011-03-10

extern bool SPARSE_MATRIX; // 11.3 // mohan add 2009-03-13

// added by zhengdy-soc

extern bool NONCOLIN; // 0 : collinear ; 1 : non-collinear

extern bool LSPINORB; // 0 : no soc ; 1 : has soc

extern bool DOMAG; // 1 : calculate the magnetism with x, y, z component

extern bool DOMAG_Z; // 1 : constrain the magnetism to z axis

extern int NPOL; // 1 : no soc; 2 : has soc

extern int PRENSPIN; // NSPIN used before, for restart with soc

extern double soc_lambda; // soc modulator factor, from 0 to 1

extern int DIAGO_PROC; // 12.1 number of processors used to diag.

extern int PW_DIAG_NMAX; // 13

extern int DIAGO_CG_PREC; // 13.1

extern int PW_DIAG_NDIM; // 14

extern double PW_DIAG_THR; // 15 pw_diag_thr

extern int NB2D; // 16.5 dividsion of 2D_matrix.

extern double SCF_THR; // 17

extern double DQ; // 19 mohan add 2009-09-10

extern int NQX; // 20 mohan add 2009-09-10

extern int NURSE; // 21 mohan add 2010-09-10

extern bool COLOUR; // mohan add 2011-04-26

extern bool GAMMA_ONLY_LOCAL; // 22 : mohan add 2010-10-20

extern bool GAMMA_ONLY_PW; // mohan add 2012-06-05

extern int T_IN_H; // 23, calculate T in H or not.

extern int VL_IN_H; // 24, calculate Vl in H or not.

extern int VNL_IN_H; // 25, calculate Vnl in H or not.

extern int VH_IN_H; // 26, calculate Vh in H or not.

extern int VION_IN_H; // 28, calculate Vion_loc in H or not.

extern double STRESS_THR; // LiuXh add 20180515

extern int ocp;

// extern int ocp_n;

extern std::string ocp_set;

extern std::vector<double> ocp_kb;

// extern double ocp_kb[10000];

extern int out_mul; // 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)

// NAME : DRANK( index of diag world)

// NAME : DSIZE( number of processors in diag world, only 1 DWORLD exist)

// NAME : DCOLOR( color of each group)

// NAME : GRANK( index of grid world)

// NAME : GSIZE( number of processors in each grid world)

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

extern int NPROC;

extern int KPAR;

extern int NSTOGROUP;

extern int MY_RANK;

extern int MY_POOL;

extern int MY_STOGROUP;

extern int NPROC_IN_POOL;

extern int NPROC_IN_STOGROUP;

extern int RANK_IN_POOL;

extern int RANK_IN_STOGROUP;

extern int DRANK;

extern int DSIZE;

extern int DCOLOR;

extern int GRANK;

extern int GSIZE;

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

// EXPLAIN : readin file dir, output file std::ofstream

// GLOBAL VARIABLES :

// NAME : global_in_card

// NAME : stru_file

// NAME : global_kpoint_card

// NAME : global_wannier_card

// NAME : global_pseudo_dir

// NAME : global_pseudo_type // mohan add 2013-05-20 (xiaohui add 2013-06-23)

// NAME : global_out_dir

// NAME : ofs_running( contain information during runnnig)

// NAME : ofs_warning( contain warning information, including error)

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

extern std::string global_in_card;

extern std::string stru_file;

extern std::string global_kpoint_card;

extern std::string global_wannier_card;

extern std::string global_pseudo_dir;

// extern std::string global_pseudo_type; // mohan add 2013-05-20 (xiaohui add 2013-06-23)

extern std::string global_out_dir;

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

extern std::string global_readin_dir; // zhengdy modified

extern std::string global_stru_dir; // liuyu add 2022-05-24 for MD STRU

extern std::string global_matrix_dir; // liuyu add 2022-09-19 for HS matrix output

extern std::ofstream ofs_running;

extern std::ofstream ofs_warning;

extern std::ofstream ofs_info;

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

// EXPLAIN : test level for each class

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

extern int test_input;

extern int test_winput;

extern int test_kpoint;

extern int test_atom;

extern int test_unitcell;

extern int test_symmetry;

extern int test_fft;

extern int test_pw;

extern int test_elec;

extern int test_wf;

extern int test_charge;

extern int test_potential;

extern int test_energy;

extern bool test_skip_ewald;

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

// src_onscaling

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

extern int test_atom_arrange;

extern int test_atom_input;

extern int test_grid;

extern int test_grid_driver;

extern int test_overlap;

extern int TEST_FORCE; // mohan add 2011-03-18

extern int TEST_STRESS; // zhengdy add 2018-05-16

extern int test_gridt; // mohan add 2011-03-17

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

// src_pseudo

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

extern int test_pseudo_cell;

extern int test_pp;

extern int test_kmesh;

extern int test_relax_method;

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

// src_tools

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

extern int test_deconstructor;

extern bool FINAL_SCF; // LiuXh add 20180619

extern bool

deepks_out_labels; // (need libnpy) prints energy and force labels and descriptors for training, wenfei 2022-1-12

extern bool

deepks_scf; //(need libnpy and libtorch) if set 1, a trained model would be needed to cal V_delta and F_delta

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

extern bool deepks_setorb;

extern bool deepks_out_unittest; // if set 1, prints intermediate quantities that shall be used for making unit test

extern std::string deepks_model; // needed when deepks_scf=1

// the following 3 are used when generating jle.orb

extern int bessel_lmax; // lmax used in descriptor, mohan added 2021-01-03

extern double bessel_rcut;

extern double bessel_tol;

// method for dealing with non-local potential in Hamiltonian matrix, 0 for old, 1 for new

extern int vnl_method;

// whether or not output information for each element

extern bool out_element_info;

// implicit solvation

extern bool imp_sol; // sunml added 2022-04-04

extern double eb_k;

extern double tau;

extern double sigma_k;

extern double nc_k;

} // namespace GlobalV

#endif