#include <input_parameter.h>

Collaboration diagram for Input_para:

Public Attributes
std::string	suffix = "ABACUS"
	suffix of out put dir

int	ntype = 0
	number of atom types

std::string	calculation = "scf"

std::string	esolver_type = "ksdft"
	the energy solver: ksdft, sdft, ofdft, tddft, lj, dp

std::string	symmetry = "default"

double	symmetry_prec = 1.0e-6
	LiuXh add 2021-08-12, accuracy for symmetry.

bool	symmetry_autoclose = true

bool	cal_force = false
	calculate the force

bool	cal_stress = false
	calculate the stress

int	kpar = 1
	ecch pool is for one k point

int	bndpar = 1
	parallel for stochastic/deterministic bands

std::string	latname = "none"
	lattice name

double	ecutwfc = 0
	energy cutoff for wavefunctions

double	ecutrho = 0
	energy cutoff for charge/potential

int	nx = 0

int	ny = 0

int	nz = 0
	three dimension of FFT wavefunc

int	ndx = 0

int	ndy = 0

int	ndz = 0
	three dimension of FFT smooth charge density

double	cell_factor = 1.2
	LiuXh add 20180619.

double	erf_ecut = 0
	the value of the constant energy cutoff

double	erf_height = 0
	the height of the energy step for reciprocal vectors

double	erf_sigma = 0.1
	the width of the energy step for reciprocal vectors

int	fft_mode = 0
	fftw mode 0: estimate, 1: measure, 2: patient, 3: exhaustive

std::string	init_wfc = "atomic"
	"file","atomic","random"

int	pw_seed = 0
	random seed for initializing wave functions

std::string	init_chg = "atomic"
	"file","atomic"

bool	dm_to_rho = false
	read density matrix from npz format and calculate charge density

std::string	chg_extrap = "default"
	xiaohui modify 2015-02-01

bool	init_vel = false
	read velocity from STRU or not liuyu 2021-07-14

std::string	input_file = "INPUT"
	input file name

std::string	stru_file = "STRU"

std::string	kpoint_file = "KPT"
	file contains k-points – xiaohui modify 2015-02-01

std::string	pseudo_dir = ""
	directory of pseudopotential

std::string	orbital_dir = ""
	directory of orbital file

std::string	read_file_dir = "auto"
	directory of files for reading

bool	restart_load = false

int	mem_saver = 0
	1: save psi when nscf calculation.

int	diago_proc = 0
	the number of procs used to diag. mohan add 2012-01-13

int	nbspline = -1
	the order of B-spline basis(>=0) if it is -1 (default)

std::vector< double >	kspacing = {0.0, 0.0, 0.0}
	kspacing for k-point generation

double	min_dist_coef = 0.2
	allowed minimum distance between two atoms

std::string	device = "auto"

std::string	precision = "double"

bool	timer_enable_nvtx = false

std::string	ks_solver = "default"
	xiaohui add 2013-09-01

std::string	basis_type = "pw"
	xiaohui add 2013-09-01, for structural adjustment

int	nbands = 0
	number of bands

double	nelec = 0.0
	total number of electrons

double	nelec_delta = 0.0
	change in the number of total electrons

double	nupdown = 0.0

std::string	dft_functional = "default"
	input DFT functional.

double	xc_temperature = 0.0
	only relevant if finite temperature functional is used

double	pseudo_rcut = 15.0
	cut-off radius for calculating msh

bool	pseudo_mesh = false

int	nspin = 1
	LDA ; LSDA ; non-linear spin.

int	pw_diag_nmax = 50

double	pw_diag_thr = 0.01
	used in cg method

bool	diago_smooth_ethr = false
	smooth ethr for iter methods

int	pw_diag_ndim = 4
	dimension of workspace for Davidson diagonalization

int	diago_cg_prec = 1
	mohan add 2012-03-31

int	diag_subspace = 0

bool	use_k_continuity = false
	whether to use k-point continuity for initializing wave functions

std::string	smearing_method = "gauss"

double	smearing_sigma = 0.015

std::string	mixing_mode = "broyden"
	"plain","broyden",...

double	mixing_beta = -1.0
	0 : no_mixing

int	mixing_ndim = 8
	used in Broyden method

double	mixing_restart = 0.0

double	mixing_gg0 = 1.0
	used in kerker method

double	mixing_beta_mag = -10.0

double	mixing_gg0_mag = 0.0

double	mixing_gg0_min = 0.1

double	mixing_angle = -10.0

bool	mixing_tau = false
	whether to mix tau in mgga

bool	mixing_dftu = false
	whether to mix locale in DFT+U

bool	mixing_dmr = false
	whether to mix real space density matrix

bool	gamma_only = false
	for plane wave.

int	scf_nmax = 100
	number of max elec iter

double	scf_thr = -1.0
	\sum \|rhog_out - rhog_in \|^2

double	scf_ene_thr = -1.0
	energy threshold for scf convergence, in eV

int	scf_thr_type = -1
	type of the criterion of scf_thr, 1: reci drho, 2: real drho

bool	scf_os_stop = false
	whether to stop scf when oscillation is detected

double	scf_os_thr = -0.01
	drho threshold for oscillation

int	scf_os_ndim = 0
	number of old iterations used for oscillation detection

int	sc_os_ndim = 5
	number of old iterations used for oscillation detection in Spin-Constrained DFT

bool	lspinorb = false
	consider the spin-orbit interaction

bool	noncolin = false
	using non-collinear-spin

double	soc_lambda = 1.0
	The fraction of SOC based on scalar relativity (SR) of the pseudopotential.

int	dfthalf_type = 0
	DFT-1/2 type, 0:off, 1: shell DFT-1/2.

int	nb2d = 0
	matrix 2d division.

int	lmaxmax = 2
	maximum of l channels used

double	lcao_ecut = 0.0
	ecut of two center integral

double	lcao_dk = 0.01
	delta k used in two center integral

double	lcao_dr = 0.01
	dr used in two center integral

double	lcao_rmax = 30.0
	rmax(a.u.) to make table.

double	search_radius = -1.0
	11.1

int	bx = 0

int	by = 0

int	bz = 0
	big mesh ball. 0: auto set bx/by/bz

int	elpa_num_thread = -1
	Number of threads need to use in elpa.

int	nstream = 4
	Number of streams in CUDA as per input data.

std::string	bessel_nao_ecut = "default"
	energy cutoff for spherical bessel functions(Ry)

double	bessel_nao_tolerence = 1e-12
	tolerance for spherical bessel root

std::vector< double >	bessel_nao_rcuts = {}
	No specific values provided for bessel_nao_rcuts.

bool	bessel_nao_smooth = true
	spherical bessel smooth or not

double	bessel_nao_sigma = 0.1
	spherical bessel smearing_sigma

std::vector< std::string >	relax_method = {"cg","1"}
	methods to move_ion: sd, bfgs, cg...

bool	relax_new = true

bool	relax = false
	allow relaxation along the specific direction

double	relax_scale_force = 0.5

int	relax_nmax = -1
	number of max ionic iter

double	relax_cg_thr = 0.5
	threshold when cg to bfgs, pengfei add 2011-08-15

double	force_thr = -1
	threshold of force in unit (Ry/Bohr)

double	force_thr_ev = -1
	threshold of force in unit (eV/Angstrom)

double	force_zero_out = 0
	invalid force threshold, mohan add 2011-04-17

double	stress_thr = 0.5
	Pengfei Li 2017-11-01 ///<LiuXh update 20180515.

double	press1 = 0

double	press2 = 0

double	press3 = 0

double	relax_bfgs_w1 = 0.01
	wolfe condition 1

double	relax_bfgs_w2 = 0.5
	wolfe condition 2

double	relax_bfgs_rmax = 0.2
	trust radius max

double	relax_bfgs_rmin = 1e-05
	trust radius min

double	relax_bfgs_init = 0.5
	initial move

std::string	fixed_axes = "None"
	which axes are fixed

bool	fixed_ibrav = false

bool	fixed_atoms = false
	whether to fix atoms during vc-relax

MD_para	mdp

double	ref_cell_factor = 1

bool	cal_syns = false
	calculate asynchronous S matrix to output

double	dmax = 0.01
	maximum displacement of all atoms in one step (bohr)

std::string	of_kinetic = "wt"
	Kinetic energy functional, such as TF, VW, WT, TF+.

std::string	of_method = "tn"
	optimization method, include cg1, cg2, tn (default), bfgs

std::string	of_conv = "energy"

double	of_tole = 1e-06

double	of_tolp = 1e-05

double	of_tf_weight = 1.0
	weight of TF KEDF

double	of_vw_weight = 1.0
	weight of vW KEDF

double	of_wt_alpha = 5. / 6.
	parameter alpha of WT KEDF

double	of_wt_beta = 5. / 6.
	parameter beta of WT KEDF

double	of_wt_rho0 = 0.0
	set the average density of system, in Bohr^-3

bool	of_hold_rho0 = false

double	of_lkt_a = 1.3
	parameter a of LKT KEDF

bool	of_full_pw = true

int	of_full_pw_dim = 0

bool	of_read_kernel = false

std::string	of_kernel_file = "WTkernel.txt"
	The name of WT kernel file.

double	of_xwm_kappa = 0.0
	The parameter kappa of XWM KEDF.

double	of_xwm_rho_ref = 0.0
	The reference density of XWM KEDF.

bool	of_ml_gene_data = false
	Generate training data or not.

std::string	of_ml_device = "cpu"
	Run NN on GPU or CPU.

int	of_ml_feg = 0
	The Free Electron Gas limit: 0: no, 3: yes.

int	of_ml_nkernel = 1
	Number of kernels.

std::vector< int >	of_ml_kernel = {1}
	Type of kernel, 1 for wt, 2 for yukawa, and 3 for TKK.

std::vector< double >	of_ml_kernel_scaling = {1.0}
	Scaling parameter of kernel, w(r-r') = lambda^3 * w(lambda (r-r')), lambda = 1/scaling.

std::vector< double >	of_ml_yukawa_alpha = {1.0}
	Parameter alpha of yukawa kernel.

std::vector< std::string >	of_ml_kernel_file = {"none"}
	The file of TKK.

bool	of_ml_gamma = false
	Descriptor: gamma = (rho / rho0)^(1/3)

bool	of_ml_p = false
	Descriptor: p = \|nabla rho\|^2 / [2 (3 pi^2)^(1/3) rho^(4/3)]^2.

bool	of_ml_q = false
	Descriptor: q = nabla^2 rho / [4 (3 pi^2)^(2/3) rho^(5/3)].

bool	of_ml_tanhp = false
	Descriptor: tanhp = tanh(chi_p * p)

bool	of_ml_tanhq = false
	Descriptor: tanhq = tanh(chi_q * q)

double	of_ml_chi_p = 1.0
	Hyperparameter: tanhp = tanh(chi_p * p)

double	of_ml_chi_q = 1.0
	Hyperparameter: tanhq = tanh(chi_q * q)

std::vector< int >	of_ml_gammanl = {0}
	Descriptor: gammanl = int{gamma(r') * w(r-r') dr'}.

std::vector< int >	of_ml_pnl = {0}
	Descriptor: pnl = int{p(r') * w(r-r') dr'}.

std::vector< int >	of_ml_qnl = {0}
	Descriptor: qnl = int{q(r') * w(r-r') dr'}.

std::vector< int >	of_ml_xi = {0}
	Descriptor: xi = int{rho(r')^(1/3) * w(r-r') dr'} / rho^(1/3)

std::vector< int >	of_ml_tanhxi = {0}
	Descriptor: tanhxi = tanh(chi_xi * xi)

std::vector< int >	of_ml_tanhxi_nl = {0}
	Descriptor: tanhxi_nl = int{tanhxi(r') * w(r-r') dr'}.

std::vector< int >	of_ml_tanh_pnl = {0}
	Descriptor: tanh_pnl = tanh(chi_pnl * pnl)

std::vector< int >	of_ml_tanh_qnl = {0}
	Descriptor: tanh_qnl = tanh(chi_qnl * qnl)

std::vector< int >	of_ml_tanhp_nl = {0}
	Descriptor: tanhp_nl = int{tanhp(r') * w(r-r') dr'}.

std::vector< int >	of_ml_tanhq_nl = {0}
	Descriptor: tanhq_nl = int{tanhq(r') * w(r-r') dr'}.

std::vector< double >	of_ml_chi_xi = {1.0}
	Hyperparameter: tanhpxi = tanh(chi_xi * xi)

std::vector< double >	of_ml_chi_pnl = {1.0}
	Hyperparameter: tanh_pnl = tanh(chi_pnl * pnl)

std::vector< double >	of_ml_chi_qnl = {1.0}
	Hyperparameter: tanh_qnl = tanh(chi_qnl * qnl)

bool	of_ml_local_test = false
	Test: read in the density, and output the F and Pauli potential.

int	method_sto = 2

int	npart_sto = 1
	for method_sto = 2, reduce memory

int	nbands_sto = 256
	number of stochastic bands //qianrui 2021-2-5

int	nche_sto = 100

double	emin_sto = 0
	Emin to normalize H.

double	emax_sto = 0
	Emax to normalize H.

int	seed_sto = 0
	random seed for sDFT

double	initsto_ecut = 0.0
	maximum ecut to init stochastic bands

int	initsto_freq = 0
	frequency to init stochastic orbitals when running md

int	deepks_out_labels = 0

int	deepks_out_freq_elec = 0

std::string	deepks_out_base = "none"

bool	deepks_scf = false
	default is "none", which means no base functional

int	deepks_bandgap = 0
	for bandgap label. QO added 2021-12-15

std::vector< int >	deepks_band_range = {-1, 0}
	the range of bands to calculate bandgap

int	deepks_v_delta = 0
	for v_delta label. xuan added

bool	deepks_equiv = false
	whether to use equivariant version of DeePKS

bool	deepks_out_unittest = false

std::string	deepks_model = "None"
	needed when deepks_scf=1

int	bessel_descriptor_lmax = 2
	lmax used in descriptor

std::string	bessel_descriptor_ecut = "default"
	energy cutoff for spherical bessel functions(Ry)

double	bessel_descriptor_tolerence = 1e-12
	tolerance for spherical bessel root

double	bessel_descriptor_rcut = 6.0
	radial cutoff for spherical bessel functions(a.u.)

bool	bessel_descriptor_smooth = true
	spherical bessel smooth or not

double	bessel_descriptor_sigma = 0.1
	spherical bessel smearing_sigma

double	td_dt = -1.0
	time step for propagation

int	estep_per_md = 1
	number of electronic steps per MD step

bool	td_vext = false
	add extern potential or not

std::vector< int >	td_vext_dire = {1}
	vector of vext direction

bool	init_vecpot_file = false
	initialize the vector potential, though file or integral

double	td_print_eij = -1.0
	threshold to output Eij elements

int	td_edm = 0
	0: new edm method 1: old edm method

int	propagator = 0
	method of propagator

int	td_stype = 0
	type of space domain 0 : length gauge 1: velocity gauge

std::string	td_ttype = "0"

int	td_tstart = 1

int	td_tend = 1000

double	td_lcut1 = 0.05

double	td_lcut2 = 0.95

std::string	td_gauss_freq = "22.13"
	time(fs)^-1

std::string	td_gauss_phase = "0.0"

std::string	td_gauss_sigma = "30.0"
	time(fs)

std::string	td_gauss_t0 = "100.0"

std::string	td_gauss_amp = "0.25"
	V/A.

std::string	td_trape_freq = "1.60"
	time(fs)^-1

std::string	td_trape_phase = "0.0"

std::string	td_trape_t1 = "1875.0"

std::string	td_trape_t2 = "5625.0"

std::string	td_trape_t3 = "7500.0"

std::string	td_trape_amp = "2.74"

std::string	td_trigo_freq1 = "1.164656"

std::string	td_trigo_freq2 = "0.029116"

std::string	td_trigo_phase1 = "0.0"

std::string	td_trigo_phase2 = "0.0"

std::string	td_trigo_amp = "2.74"

std::string	td_heavi_t0 = "100.0"

std::string	td_heavi_amp = "1.0"

bool	ocp = false

std::vector< double >	ocp_kb = {}
	OCP kb values.

int	lr_nstates = 1
	the number of 2-particle states to be solved

std::vector< std::string >	lr_init_xc_kernel = {}
	The method to initalize the xc kernel.

int	nocc = -1
	the number of occupied orbitals to form the 2-particle basis

int	nvirt = 1
	the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands)

std::string	xc_kernel = "LDA"
	exchange correlation (XC) kernel for LR-TDDFT

std::string	lr_solver = "dav"
	the eigensolver for LR-TDDFT

double	lr_thr = 1e-2
	convergence threshold of the LR-TDDFT eigensolver

bool	out_wfc_lr = false
	whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis

bool	lr_unrestricted = false
	whether to use the unrestricted construction for LR-TDDFT

std::vector< double >	abs_wavelen_range = {}
	the range of wavelength(nm) to output the absorption spectrum

double	abs_broadening = 0.01
	the broadening (eta) for LR-TDDFT absorption spectrum

std::string	abs_gauge = "length"
	whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT

std::string	ri_hartree_benchmark = "none"

std::vector< int >	aims_nbasis = {}
	the number of basis functions for each atom type used in FHI-aims (for benchmark)

bool	out_stru = false
	outut stru file each ion step

int	out_freq_elec = 0
	print information every few electronic steps

int	out_freq_ion = 0
	print information every few ionic steps

std::vector< int >	out_chg = {0, 3}
	output charge density. 0: no; 1: yes

std::vector< int >	out_xc_r = {-1, 3}
	output xc(r). -1: no; >=0: output the order of xc(r)

int	out_pot = 0
	yes or no

int	out_wfc_pw = 0
	0: no; 1: txt; 2: dat

std::vector< int >	out_band = {0, 8}
	band calculation pengfei 2014-10-13

int	out_dos = 0
	dos calculation. mohan add 20090909

std::vector< int >	out_ldos = {0, 3}
	ldos calculation

bool	out_mul = false
	qifeng add 2019-9-10

bool	out_proj_band = false
	projected band structure calculation jiyy add 2022-05-11

std::string	out_level = "ie"
	control the output information.

std::vector< int >	out_dmr = {0, 8}
	output density matrix in real space DM(R)

std::vector< int >	out_dmk = {0, 8}
	output density matrix in reciprocal space DM(k)

std::vector< int >	out_mat_hs = {0, 8}
	output H matrix and S matrix in local basis.

std::vector< int >	out_mat_tk = {0, 8}
	output T(k) matrix in local basis.

std::vector< int >	out_mat_l = {0, 8}
	output L matrix in local basis.

bool	out_mat_hs2 = false

bool	out_mat_dh = false

bool	out_mat_ds = false

bool	out_mat_xc = false

bool	out_mat_xc2 = false
	output exchange-correlation matrix Vxc(R) in NAO representation.

bool	out_eband_terms = false
	output the band energy terms separately

bool	out_app_flag = true

int	out_ndigits = 8
	Assuming 8 digits precision is needed for matrices output.

bool	out_mat_t = false

bool	out_element_info = false
	output information of all elements

bool	out_mat_r = false
	jingan add 2019-8-14, output r(R) matrix.

int	out_wfc_lcao = 0
	output the wave functions in local basis.

bool	out_dipole = false
	output the dipole or not

bool	out_efield = false
	output the efield or not

bool	out_current = false
	output the current or not

bool	out_current_k = false
	output tddft current for all k points

bool	out_vecpot = false
	output the vector potential or not

bool	restart_save = false
	restart //Peize Lin add 2020-04-04

bool	rpa = false
	rpa calculation

std::vector< int >	out_pchg = {}
	specify the bands to be calculated for partial charge

std::vector< int >	out_wfc_norm = {}
	specify the bands to be calculated for norm of wfc

std::vector< int >	out_wfc_re_im = {}
	specify the bands to be calculated for real and imaginary parts of wfc

bool	if_separate_k = false
	whether to write partial charge for all k-points to individual files or merge them

std::vector< int >	out_elf = {0, 3}
	output the electron localization function (ELF). 0: no; 1: yes

std::vector< int >	cal_symm_repr = {0, 3}
	output the symmetry representation matrix

int	out_spillage = 0
	output the spillage of the wave function

std::string	spillage_outdir = "./"
	output directory for spillage

double	dos_emin_ev = -15.0

double	dos_emax_ev = 15.0

double	dos_edelta_ev = 0.01

double	dos_scale = 0.01

double	dos_sigma = 0.07
	pengfei 2014-10-13

int	dos_nche = 100
	orders of Chebyshev expansions for dos

std::vector< double >	stm_bias = {1.0, 0.1, 1}
	bias voltage for STM (start value, step, number)

std::vector< double >	ldos_line
	start and end point of the line (direct coordinates) and number of points

bool	cal_cond = false
	calculate electronic conductivities

double	cond_che_thr = 1e-8

double	cond_dw = 0.1
	d\omega for conductivities

double	cond_wcut = 10
	cutoff \omega for conductivities

double	cond_dt = 0.02
	dt to integrate conductivities

int	cond_dtbatch = 0
	exp(iHdtcond_dtbatch) is expanded with Chebyshev expansion.

int	cond_smear = 1
	smearing method for conductivities 1: Gaussian 2: Lorentzian

double	cond_fwhm = 0.4
	FWHM for conductivities.

bool	cond_nonlocal = true
	if calculate nonlocal effects

bool	berry_phase = false
	berry phase calculation: calculate berry phase or not

int	gdir = 3

bool	towannier90 = false

std::string	nnkpfile = "seedname.nnkp"

std::string	wannier_spin = "up"

int	wannier_method = 1
	different implementation methods under Lcao basis set

bool	out_wannier_mmn = true
	add by renxi for wannier90: output .mmn file or not

bool	out_wannier_amn = true
	output .amn file or not

bool	out_wannier_unk = false
	output UNK. file or not

bool	out_wannier_eig = true
	output .eig file or not

bool	out_wannier_wvfn_formatted = true
	output UNK. file in text format or in binary format

bool	efield_flag = false
	add electric field

bool	dip_cor_flag = false
	dipole correction

int	efield_dir = 2
	the direction of the electric field or dipole correction

double	efield_pos_max = -1

double	efield_pos_dec = -1
	zone in the unit cell where the saw-like potential decreases

double	efield_amp = 0
	amplitude of the electric field

bool	gate_flag = false
	compensating charge or not

double	zgate = 0.5
	position of charged plate

bool	block = false
	add a block potential or not

double	block_down = 0.45
	low bound of the block

double	block_up = 0.55
	high bound of the block

double	block_height = 0.1
	height of the block

bool	imp_sol = false

double	eb_k = 80
	the relative permittivity of the bulk solvent

double	tau = 1.0798e-05
	the effective surface tension parameter

double	sigma_k = 0.6
	the width of the diffuse cavity

double	nc_k = 0.00037
	the cut-off charge density

std::string	vdw_method = "none"
	the method of calculating vdw (none; d2; d3_0; d3_bj)

std::string	vdw_s6 = "default"
	scale parameter of d2/d3_0/d3_bj

std::string	vdw_s8 = "default"
	scale parameter of d3_0/d3_bj

std::string	vdw_a1 = "default"
	damping parameter of d3_0/d3_bj

std::string	vdw_a2 = "default"
	damping parameter of d3_bj

double	vdw_d = 20.0
	damping parameter of d2

bool	vdw_abc = false
	third-order term?

std::string	vdw_C6_file = "default"
	filename of C6

std::string	vdw_C6_unit = "Jnm6/mol"
	unit of C6, Jnm6/mol or eVA6

std::string	vdw_R0_file = "default"
	filename of R0

std::string	vdw_R0_unit = "A"
	unit of R0, A or Bohr

std::string	vdw_cutoff_type = "radius"

std::string	vdw_cutoff_radius = "default"
	radius cutoff for periodic structure

std::string	vdw_radius_unit = "Bohr"
	unit of radius cutoff for periodic structure

double	vdw_cn_thr = 40.0
	radius cutoff for cn

std::string	vdw_cn_thr_unit = "Bohr"
	unit of cn_thr, Bohr or Angstrom

ModuleBase::Vector3< int >	vdw_cutoff_period = {3, 3, 3}
	periods of periodic structure

std::vector< std::string >	exx_fock_alpha = {"default"}
	fraction of Fock exchange 1/r in hybrid functionals

std::vector< std::string >	exx_fock_lambda = {"default"}

std::vector< std::string >	exx_erfc_alpha = {"default"}
	fraction of exchange erfc(wr)/r in hybrid functionals

std::vector< std::string >	exx_erfc_omega = {"default"}
	range-separation parameter in HSE functional

bool	exx_separate_loop = true

std::string	exx_singularity_correction = "default"
	set the scheme of Coulomb singularity correction

int	exx_hybrid_step = 100

double	exx_mixing_beta = 1.0
	mixing_beta for outer-loop when exx_separate_loop=1

std::string	exx_real_number = "default"
	exx calculated in real or complex

double	exx_pca_threshold = 0.0001
	threshold to screen on-site ABFs in exx

double	exx_c_threshold = 0.0001
	threshold to screen C matrix in exx

double	exx_v_threshold = 0.1
	threshold to screen C matrix in exx

double	exx_dm_threshold = 0.0001
	threshold to screen density matrix in exx

double	exx_c_grad_threshold = 0.0001
	threshold to screen nabla C matrix in exx

double	exx_v_grad_threshold = 0.1
	threshold to screen nabla V matrix in exx

double	exx_c_grad_r_threshold = 0.0001
	threshold to screen nabla C * R matrix in exx

double	exx_v_grad_r_threshold = 0.1
	threshold to screen nabla V * R matrix in exx

std::string	exx_ccp_rmesh_times = "default"

int	exx_opt_orb_lmax = 0
	the maximum l of the spherical Bessel functions for opt ABFs

double	exx_opt_orb_ecut = 0.0
	the cut-off of plane wave expansion for opt ABFs

double	exx_opt_orb_tolerence = 1E-12

bool	exx_symmetry_realspace = true
	whether to reduce the real-space sector in when using symmetry=1 in EXX calculation

double	rpa_ccp_rmesh_times = 10.0

bool	out_ri_cv = false
	Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V.

int	dft_plus_u = 0
	0: standard DFT calculation (default)

bool	dft_plus_dmft = false
	true:DFT+DMFT; false: standard DFT calcullation(default)

bool	yukawa_potential = false
	default: false

double	yukawa_lambda = -1.0
	default: -1.0, which means we calculate lambda

double	uramping_eV = -1.0
	U-Ramping method (eV)

int	omc = 0
	the mode of occupation matrix control

double	onsite_radius = 0.0
	radius of the sphere for onsite projection (Bohr)

std::vector< double >	hubbard_u_eV = {}
	Hubbard Coulomb interaction parameter U(ev)

std::vector< int >	orbital_corr = {}

bool	sc_mag_switch = false

bool	decay_grad_switch = false

double	sc_thr = 1e-06
	threshold for spin-constrained DFT in uB

int	nsc = 100
	maximum number of inner lambda loop

int	nsc_min = 2
	minimum number of inner lambda loop

int	sc_scf_nmin = 2
	minimum number of outer scf loop before initial lambda loop

double	alpha_trial = 0.01
	initial trial step size for lambda in eV/uB^2

double	sccut = 3.0
	restriction of step size in eV/uB

double	sc_scf_thr = 1e-3
	minimum number of outer scf loop before initial lambda loop

double	sc_drop_thr = 1e-3
	threshold for lambda-loop threshold cutoff in spin-constrained DFT

bool	qo_switch = false
	0: no QO analysis; 1: QO analysis

std::string	qo_basis = "szv"

double	qo_thr = 1e-06

std::vector< std::string >	qo_strategy = {}
	No specific values provided for qo_strategy.

std::vector< double >	qo_screening_coeff = {}
	No specific values provided for qo_screening_coeff.

int	pexsi_npole = 40

bool	pexsi_inertia = true

int	pexsi_nmax = 80

bool	pexsi_comm = true

bool	pexsi_storage = true

int	pexsi_ordering = 0

int	pexsi_row_ordering = 1

int	pexsi_nproc = 1

bool	pexsi_symm = true

bool	pexsi_trans = false

int	pexsi_method = 1

int	pexsi_nproc_pole = 1

double	pexsi_temp = 0.015

double	pexsi_gap = 0

double	pexsi_delta_e = 20.0

double	pexsi_mu_lower = -10

double	pexsi_mu_upper = 10

double	pexsi_mu = 0.0

double	pexsi_mu_thr = 0.05

double	pexsi_mu_expand = 0.3

double	pexsi_mu_guard = 0.2

double	pexsi_elec_thr = 0.001

double	pexsi_zero_thr = 1e-10

bool	out_alllog = false
	output all logs.

int	nurse = 0
	used for debug.

bool	t_in_h = true
	calculate the T or not.

bool	vl_in_h = true
	calculate the vloc or not.

bool	vnl_in_h = true
	calculate the vnl or not.

bool	vh_in_h = true
	calculate the hartree potential or not

bool	vion_in_h = true

bool	test_force = false
	test the force.

bool	test_stress = false
	test the stress.

bool	test_skip_ewald = false
	variables for test only

int	test_atom_input = false
	variables for test_atom_input only

int	test_wf = 0
	variables for test_wf only

int	test_grid = false
	variables for test_grid only

int	test_charge = false
	variables for test_vloc only

int	test_energy = false
	variables for test_energy only

int	test_gridt = false
	variables for test_gridt only

int	test_pseudo_cell = false
	variables for test_pseudo_cell only

int	test_pp = 0
	variables for test_pp only

int	test_relax_method = false
	variables for test_relax_method only

int	test_deconstructor = false
	variables for test_deconstructor only

bool	rdmft = false

double	rdmft_power_alpha = 0.656

bool	exxace = true

bool	exx_gamma_extrapolation = true

std::string	exx_thr_type = "density"

double	exx_ene_thr = 1e-5

double	ecutexx = 0.0

std::vector< double >	xc_exch_ext

std::vector< double >	xc_corr_ext

bool	of_cd = false
	add CD potential or not https://doi.org/10.1103/PhysRevB.98.144302

double	of_mCD_alpha = 1.0

Member Data Documentation

◆ abs_broadening

double Input_para::abs_broadening = 0.01

the broadening (eta) for LR-TDDFT absorption spectrum

◆ abs_gauge

std::string Input_para::abs_gauge = "length"

whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT

◆ abs_wavelen_range

std::vector<double> Input_para::abs_wavelen_range = {}

the range of wavelength(nm) to output the absorption spectrum

◆ aims_nbasis

std::vector<int> Input_para::aims_nbasis = {}

the number of basis functions for each atom type used in FHI-aims (for benchmark)

◆ alpha_trial

double Input_para::alpha_trial = 0.01

initial trial step size for lambda in eV/uB^2

◆ basis_type

std::string Input_para::basis_type = "pw"

xiaohui add 2013-09-01, for structural adjustment

◆ berry_phase

bool Input_para::berry_phase = false

berry phase calculation: calculate berry phase or not

◆ bessel_descriptor_ecut

std::string Input_para::bessel_descriptor_ecut = "default"

energy cutoff for spherical bessel functions(Ry)

◆ bessel_descriptor_lmax

int Input_para::bessel_descriptor_lmax = 2

lmax used in descriptor

◆ bessel_descriptor_rcut

double Input_para::bessel_descriptor_rcut = 6.0

radial cutoff for spherical bessel functions(a.u.)

◆ bessel_descriptor_sigma

double Input_para::bessel_descriptor_sigma = 0.1

spherical bessel smearing_sigma

◆ bessel_descriptor_smooth

bool Input_para::bessel_descriptor_smooth = true

spherical bessel smooth or not

◆ bessel_descriptor_tolerence

double Input_para::bessel_descriptor_tolerence = 1e-12

tolerance for spherical bessel root

◆ bessel_nao_ecut

std::string Input_para::bessel_nao_ecut = "default"

energy cutoff for spherical bessel functions(Ry)

◆ bessel_nao_rcuts

std::vector<double> Input_para::bessel_nao_rcuts = {}

No specific values provided for bessel_nao_rcuts.

◆ bessel_nao_sigma

double Input_para::bessel_nao_sigma = 0.1

spherical bessel smearing_sigma

◆ bessel_nao_smooth

bool Input_para::bessel_nao_smooth = true

spherical bessel smooth or not

◆ bessel_nao_tolerence

double Input_para::bessel_nao_tolerence = 1e-12

tolerance for spherical bessel root

◆ block

bool Input_para::block = false

add a block potential or not

◆ block_down

double Input_para::block_down = 0.45

low bound of the block

◆ block_height

double Input_para::block_height = 0.1

height of the block

◆ block_up

double Input_para::block_up = 0.55

high bound of the block

◆ bndpar

int Input_para::bndpar = 1

parallel for stochastic/deterministic bands

◆ bx

int Input_para::bx = 0

◆ by

int Input_para::by = 0

◆ bz

int Input_para::bz = 0

big mesh ball. 0: auto set bx/by/bz

◆ cal_cond

bool Input_para::cal_cond = false

calculate electronic conductivities

◆ cal_force

bool Input_para::cal_force = false

calculate the force

◆ cal_stress

bool Input_para::cal_stress = false

calculate the stress

◆ cal_symm_repr

std::vector<int> Input_para::cal_symm_repr = {0, 3}

output the symmetry representation matrix

◆ cal_syns

bool Input_para::cal_syns = false

calculate asynchronous S matrix to output

◆ calculation

std::string Input_para::calculation = "scf"

"scf" : self consistent calculation. "nscf" : non-self consistent calculation. "relax" : cell relaxations

◆ cell_factor

double Input_para::cell_factor = 1.2

LiuXh add 20180619.

◆ chg_extrap

std::string Input_para::chg_extrap = "default"

xiaohui modify 2015-02-01

◆ cond_che_thr

double Input_para::cond_che_thr = 1e-8

control the error of Chebyshev expansions for conductivities

◆ cond_dt

double Input_para::cond_dt = 0.02

dt to integrate conductivities

◆ cond_dtbatch

int Input_para::cond_dtbatch = 0

exp(iH*dt*cond_dtbatch) is expanded with Chebyshev expansion.

◆ cond_dw

double Input_para::cond_dw = 0.1

d\omega for conductivities

◆ cond_fwhm

double Input_para::cond_fwhm = 0.4

FWHM for conductivities.

◆ cond_nonlocal

bool Input_para::cond_nonlocal = true

if calculate nonlocal effects

◆ cond_smear

int Input_para::cond_smear = 1

smearing method for conductivities 1: Gaussian 2: Lorentzian

◆ cond_wcut

double Input_para::cond_wcut = 10

cutoff \omega for conductivities

◆ decay_grad_switch

bool Input_para::decay_grad_switch = false

the switch to use the local approximation of gradient decay, 0: no local approximation; 1: apply the method

◆ deepks_band_range

std::vector<int> Input_para::deepks_band_range = {-1, 0}

the range of bands to calculate bandgap

◆ deepks_bandgap

int Input_para::deepks_bandgap = 0

for bandgap label. QO added 2021-12-15

◆ deepks_equiv

bool Input_para::deepks_equiv = false

whether to use equivariant version of DeePKS

◆ deepks_model

std::string Input_para::deepks_model = "None"

needed when deepks_scf=1

◆ deepks_out_base

std::string Input_para::deepks_out_base = "none"

(need libnpy) base functional for output files, with dft_functional as target functional

◆ deepks_out_freq_elec

int Input_para::deepks_out_freq_elec = 0

(need libnpy) frequency of electronic iteration to output descriptors and labels, default is 0, which means no output until convergence

◆ deepks_out_labels

int Input_para::deepks_out_labels = 0

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

◆ deepks_out_unittest

bool Input_para::deepks_out_unittest = false

if set to true, prints intermediate quantities that shall be used for making unit test

◆ deepks_scf

bool Input_para::deepks_scf = false

default is "none", which means no base functional

(need libnpy and libtorch) if set to true, a trained model would be needed to calculate V_delta and F_delta

◆ deepks_v_delta

int Input_para::deepks_v_delta = 0

for v_delta label. xuan added

◆ device

std::string Input_para::device = "auto"

◆ dft_functional

std::string Input_para::dft_functional = "default"

input DFT functional.

◆ dft_plus_dmft

bool Input_para::dft_plus_dmft = false

true:DFT+DMFT; false: standard DFT calcullation(default)

◆ dft_plus_u

int Input_para::dft_plus_u = 0

0: standard DFT calculation (default)

◆ dfthalf_type

int Input_para::dfthalf_type = 0

DFT-1/2 type, 0:off, 1: shell DFT-1/2.

◆ diag_subspace

int Input_para::diag_subspace = 0

◆ diago_cg_prec

int Input_para::diago_cg_prec = 1

mohan add 2012-03-31

◆ diago_proc

int Input_para::diago_proc = 0

the number of procs used to diag. mohan add 2012-01-13

◆ diago_smooth_ethr

bool Input_para::diago_smooth_ethr = false

smooth ethr for iter methods

◆ dip_cor_flag

bool Input_para::dip_cor_flag = false

dipole correction

◆ dm_to_rho

bool Input_para::dm_to_rho = false

read density matrix from npz format and calculate charge density

◆ dmax

double Input_para::dmax = 0.01

maximum displacement of all atoms in one step (bohr)

◆ dos_edelta_ev

double Input_para::dos_edelta_ev = 0.01

◆ dos_emax_ev

double Input_para::dos_emax_ev = 15.0

◆ dos_emin_ev

double Input_para::dos_emin_ev = -15.0

◆ dos_nche

int Input_para::dos_nche = 100

orders of Chebyshev expansions for dos

◆ dos_scale

double Input_para::dos_scale = 0.01

◆ dos_sigma

double Input_para::dos_sigma = 0.07

pengfei 2014-10-13

◆ eb_k

double Input_para::eb_k = 80

the relative permittivity of the bulk solvent

◆ ecutexx

double Input_para::ecutexx = 0.0

◆ ecutrho

double Input_para::ecutrho = 0

energy cutoff for charge/potential

◆ ecutwfc

double Input_para::ecutwfc = 0

energy cutoff for wavefunctions

◆ efield_amp

double Input_para::efield_amp = 0

amplitude of the electric field

◆ efield_dir

int Input_para::efield_dir = 2

the direction of the electric field or dipole correction

◆ efield_flag

bool Input_para::efield_flag = false

add electric field

◆ efield_pos_dec

double Input_para::efield_pos_dec = -1

zone in the unit cell where the saw-like potential decreases

◆ efield_pos_max

double Input_para::efield_pos_max = -1

position of the maximum of the saw-like potential along crystal axis efield_dir

◆ elpa_num_thread

int Input_para::elpa_num_thread = -1

Number of threads need to use in elpa.

◆ emax_sto

double Input_para::emax_sto = 0

Emax to normalize H.

◆ emin_sto

double Input_para::emin_sto = 0

Emin to normalize H.

◆ erf_ecut

double Input_para::erf_ecut = 0

the value of the constant energy cutoff

◆ erf_height

double Input_para::erf_height = 0

the height of the energy step for reciprocal vectors

◆ erf_sigma

double Input_para::erf_sigma = 0.1

the width of the energy step for reciprocal vectors

◆ esolver_type

std::string Input_para::esolver_type = "ksdft"

the energy solver: ksdft, sdft, ofdft, tddft, lj, dp

◆ estep_per_md

int Input_para::estep_per_md = 1

number of electronic steps per MD step

◆ exx_c_grad_r_threshold

double Input_para::exx_c_grad_r_threshold = 0.0001

threshold to screen nabla C * R matrix in exx

◆ exx_c_grad_threshold

double Input_para::exx_c_grad_threshold = 0.0001

threshold to screen nabla C matrix in exx

◆ exx_c_threshold

double Input_para::exx_c_threshold = 0.0001

threshold to screen C matrix in exx

◆ exx_ccp_rmesh_times

std::string Input_para::exx_ccp_rmesh_times = "default"

how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals

◆ exx_dm_threshold

double Input_para::exx_dm_threshold = 0.0001

threshold to screen density matrix in exx

◆ exx_ene_thr

double Input_para::exx_ene_thr = 1e-5

◆ exx_erfc_alpha

std::vector<std::string> Input_para::exx_erfc_alpha = {"default"}

fraction of exchange erfc(wr)/r in hybrid functionals

◆ exx_erfc_omega

std::vector<std::string> Input_para::exx_erfc_omega = {"default"}

range-separation parameter in HSE functional

◆ exx_fock_alpha

std::vector<std::string> Input_para::exx_fock_alpha = {"default"}

fraction of Fock exchange 1/r in hybrid functionals

◆ exx_fock_lambda

std::vector<std::string> Input_para::exx_fock_lambda = {"default"}

used to compensate for divergence points at G=0 in the evaluation of Fock exchange using lcao_in_pw method

◆ exx_gamma_extrapolation

bool Input_para::exx_gamma_extrapolation = true

◆ exx_hybrid_step

int Input_para::exx_hybrid_step = 100

the maximal electronic iteration number in the evaluation of Fock exchange

◆ exx_mixing_beta

double Input_para::exx_mixing_beta = 1.0

mixing_beta for outer-loop when exx_separate_loop=1

◆ exx_opt_orb_ecut

double Input_para::exx_opt_orb_ecut = 0.0

the cut-off of plane wave expansion for opt ABFs

◆ exx_opt_orb_lmax

int Input_para::exx_opt_orb_lmax = 0

the maximum l of the spherical Bessel functions for opt ABFs

◆ exx_opt_orb_tolerence

double Input_para::exx_opt_orb_tolerence = 1E-12

the threshold when solving for the zeros of spherical Bessel functions for opt ABFs

◆ exx_pca_threshold

double Input_para::exx_pca_threshold = 0.0001

threshold to screen on-site ABFs in exx

◆ exx_real_number

std::string Input_para::exx_real_number = "default"

exx calculated in real or complex

◆ exx_separate_loop

bool Input_para::exx_separate_loop = true

if 1, a two-step method is employed, else it will start with a GGA-Loop, and then Hybrid-Loop

◆ exx_singularity_correction

std::string Input_para::exx_singularity_correction = "default"

set the scheme of Coulomb singularity correction

◆ exx_symmetry_realspace

bool Input_para::exx_symmetry_realspace = true

whether to reduce the real-space sector in when using symmetry=1 in EXX calculation

◆ exx_thr_type

std::string Input_para::exx_thr_type = "density"

◆ exx_v_grad_r_threshold

double Input_para::exx_v_grad_r_threshold = 0.1

threshold to screen nabla V * R matrix in exx

◆ exx_v_grad_threshold

double Input_para::exx_v_grad_threshold = 0.1

threshold to screen nabla V matrix in exx

◆ exx_v_threshold

double Input_para::exx_v_threshold = 0.1

threshold to screen C matrix in exx

◆ exxace

bool Input_para::exxace = true

◆ fft_mode

int Input_para::fft_mode = 0

fftw mode 0: estimate, 1: measure, 2: patient, 3: exhaustive

◆ fixed_atoms

bool Input_para::fixed_atoms = false

whether to fix atoms during vc-relax

◆ fixed_axes

std::string Input_para::fixed_axes = "None"

which axes are fixed

◆ fixed_ibrav

bool Input_para::fixed_ibrav = false

whether to keep type of lattice; must be used along with latname

◆ force_thr

double Input_para::force_thr = -1

threshold of force in unit (Ry/Bohr)

◆ force_thr_ev

double Input_para::force_thr_ev = -1

threshold of force in unit (eV/Angstrom)

◆ force_zero_out

double Input_para::force_zero_out = 0

invalid force threshold, mohan add 2011-04-17

◆ gamma_only

bool Input_para::gamma_only = false

for plane wave.

◆ gate_flag

bool Input_para::gate_flag = false

compensating charge or not

◆ gdir

int Input_para::gdir = 3

berry phase calculation: calculate the polarization in the direction of the lattice vector ==========================================================

Wannier functions

◆ hubbard_u_eV

std::vector<double> Input_para::hubbard_u_eV = {}

Hubbard Coulomb interaction parameter U(ev)

◆ if_separate_k

bool Input_para::if_separate_k = false

whether to write partial charge for all k-points to individual files or merge them

◆ imp_sol

bool Input_para::imp_sol = false

true: implicit solvation correction; false: vacuum calculation(default)

◆ init_chg

std::string Input_para::init_chg = "atomic"

"file","atomic"

◆ init_vecpot_file

bool Input_para::init_vecpot_file = false

initialize the vector potential, though file or integral

◆ init_vel

bool Input_para::init_vel = false

read velocity from STRU or not liuyu 2021-07-14

◆ init_wfc

std::string Input_para::init_wfc = "atomic"

"file","atomic","random"

◆ initsto_ecut

double Input_para::initsto_ecut = 0.0

maximum ecut to init stochastic bands

◆ initsto_freq

int Input_para::initsto_freq = 0

frequency to init stochastic orbitals when running md

◆ input_file

std::string Input_para::input_file = "INPUT"

input file name

◆ kpar

int Input_para::kpar = 1

ecch pool is for one k point

◆ kpoint_file

std::string Input_para::kpoint_file = "KPT"

file contains k-points – xiaohui modify 2015-02-01

◆ ks_solver

std::string Input_para::ks_solver = "default"

xiaohui add 2013-09-01

◆ kspacing

std::vector<double> Input_para::kspacing = {0.0, 0.0, 0.0}

kspacing for k-point generation

◆ latname

std::string Input_para::latname = "none"

lattice name

◆ lcao_dk

double Input_para::lcao_dk = 0.01

delta k used in two center integral

◆ lcao_dr

double Input_para::lcao_dr = 0.01

dr used in two center integral

◆ lcao_ecut

double Input_para::lcao_ecut = 0.0

ecut of two center integral

◆ lcao_rmax

double Input_para::lcao_rmax = 30.0

rmax(a.u.) to make table.

◆ ldos_line

std::vector<double> Input_para::ldos_line

Initial value:

start and end point of the line (direct coordinates) and number of points

◆ lmaxmax

int Input_para::lmaxmax = 2

maximum of l channels used

◆ lr_init_xc_kernel

std::vector<std::string> Input_para::lr_init_xc_kernel = {}

The method to initalize the xc kernel.

◆ lr_nstates

int Input_para::lr_nstates = 1

the number of 2-particle states to be solved

◆ lr_solver

std::string Input_para::lr_solver = "dav"

the eigensolver for LR-TDDFT

◆ lr_thr

double Input_para::lr_thr = 1e-2

convergence threshold of the LR-TDDFT eigensolver

◆ lr_unrestricted

bool Input_para::lr_unrestricted = false

whether to use the unrestricted construction for LR-TDDFT

◆ lspinorb

bool Input_para::lspinorb = false

consider the spin-orbit interaction

◆ mdp

MD_para Input_para::mdp

◆ mem_saver

int Input_para::mem_saver = 0

1: save psi when nscf calculation.

◆ method_sto

int Input_para::method_sto = 2

different methods for sdft, 1: slow, less memory 2: fast, more memory

◆ min_dist_coef

double Input_para::min_dist_coef = 0.2

allowed minimum distance between two atoms

◆ mixing_angle

double Input_para::mixing_angle = -10.0

◆ mixing_beta

double Input_para::mixing_beta = -1.0

0 : no_mixing

◆ mixing_beta_mag

double Input_para::mixing_beta_mag = -10.0

◆ mixing_dftu

bool Input_para::mixing_dftu = false

whether to mix locale in DFT+U

◆ mixing_dmr

bool Input_para::mixing_dmr = false

whether to mix real space density matrix

◆ mixing_gg0

double Input_para::mixing_gg0 = 1.0

used in kerker method

◆ mixing_gg0_mag

double Input_para::mixing_gg0_mag = 0.0

◆ mixing_gg0_min

double Input_para::mixing_gg0_min = 0.1

◆ mixing_mode

std::string Input_para::mixing_mode = "broyden"

"plain","broyden",...

◆ mixing_ndim

int Input_para::mixing_ndim = 8

used in Broyden method

◆ mixing_restart

double Input_para::mixing_restart = 0.0

mixing will restart once if drho is smaller than mixing_restart

◆ mixing_tau

bool Input_para::mixing_tau = false

whether to mix tau in mgga

◆ nb2d

int Input_para::nb2d = 0

matrix 2d division.

◆ nbands

int Input_para::nbands = 0

number of bands

◆ nbands_sto

int Input_para::nbands_sto = 256

number of stochastic bands //qianrui 2021-2-5

◆ nbspline

int Input_para::nbspline = -1

the order of B-spline basis(>=0) if it is -1 (default)

◆ nc_k

double Input_para::nc_k = 0.00037

the cut-off charge density

◆ nche_sto

int Input_para::nche_sto = 100

number of orders for Chebyshev expansion in stochastic DFT ///<qinarui 2021-2-5

◆ ndx

int Input_para::ndx = 0

◆ ndy

int Input_para::ndy = 0

◆ ndz

int Input_para::ndz = 0

three dimension of FFT smooth charge density

◆ nelec

double Input_para::nelec = 0.0

total number of electrons

◆ nelec_delta

double Input_para::nelec_delta = 0.0

change in the number of total electrons

◆ nnkpfile

std::string Input_para::nnkpfile = "seedname.nnkp"

add by jingan for wannier90: the wannier90 code nnkp file name

◆ nocc

int Input_para::nocc = -1

the number of occupied orbitals to form the 2-particle basis

◆ noncolin

bool Input_para::noncolin = false

using non-collinear-spin

◆ npart_sto

int Input_para::npart_sto = 1

for method_sto = 2, reduce memory

◆ nsc

int Input_para::nsc = 100

maximum number of inner lambda loop

◆ nsc_min

int Input_para::nsc_min = 2

minimum number of inner lambda loop

◆ nspin

int Input_para::nspin = 1

LDA ; LSDA ; non-linear spin.

◆ nstream

int Input_para::nstream = 4

Number of streams in CUDA as per input data.

◆ ntype

int Input_para::ntype = 0

number of atom types

◆ nupdown

double Input_para::nupdown = 0.0

◆ nurse

int Input_para::nurse = 0

used for debug.

◆ nvirt

int Input_para::nvirt = 1

the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands)

◆ nx

int Input_para::nx = 0

◆ ny

int Input_para::ny = 0

◆ nz

int Input_para::nz = 0

three dimension of FFT wavefunc

◆ ocp

bool Input_para::ocp = false

◆ ocp_kb

std::vector<double> Input_para::ocp_kb = {}

OCP kb values.

◆ of_cd

bool Input_para::of_cd = false

add CD potential or not https://doi.org/10.1103/PhysRevB.98.144302

◆ of_conv

std::string Input_para::of_conv = "energy"

select the convergence criterion, potential, energy (default), or both

◆ of_full_pw

bool Input_para::of_full_pw = true

If set to 1, ecut will be ignored while collecting planewaves, so that all planewaves will be used.

◆ of_full_pw_dim

int Input_para::of_full_pw_dim = 0

If of_full_pw = 1, the dimension of FFT will be restricted to be (0) either odd or even; (1) odd only; (2) even only.

◆ of_hold_rho0

bool Input_para::of_hold_rho0 = false

If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automatically if of_wt_rho0 is not zero.

◆ of_kernel_file

std::string Input_para::of_kernel_file = "WTkernel.txt"

The name of WT kernel file.

◆ of_kinetic

std::string Input_para::of_kinetic = "wt"

Kinetic energy functional, such as TF, VW, WT, TF+.

◆ of_lkt_a

double Input_para::of_lkt_a = 1.3

parameter a of LKT KEDF

◆ of_mCD_alpha

double Input_para::of_mCD_alpha = 1.0

◆ of_method

std::string Input_para::of_method = "tn"

optimization method, include cg1, cg2, tn (default), bfgs

◆ of_ml_chi_p

double Input_para::of_ml_chi_p = 1.0

Hyperparameter: tanhp = tanh(chi_p * p)

◆ of_ml_chi_pnl

std::vector<double> Input_para::of_ml_chi_pnl = {1.0}

Hyperparameter: tanh_pnl = tanh(chi_pnl * pnl)

◆ of_ml_chi_q

double Input_para::of_ml_chi_q = 1.0

Hyperparameter: tanhq = tanh(chi_q * q)

◆ of_ml_chi_qnl

std::vector<double> Input_para::of_ml_chi_qnl = {1.0}

Hyperparameter: tanh_qnl = tanh(chi_qnl * qnl)

◆ of_ml_chi_xi

std::vector<double> Input_para::of_ml_chi_xi = {1.0}

Hyperparameter: tanhpxi = tanh(chi_xi * xi)

◆ of_ml_device

std::string Input_para::of_ml_device = "cpu"

Run NN on GPU or CPU.

◆ of_ml_feg

int Input_para::of_ml_feg = 0

The Free Electron Gas limit: 0: no, 3: yes.

◆ of_ml_gamma

bool Input_para::of_ml_gamma = false

Descriptor: gamma = (rho / rho0)^(1/3)

◆ of_ml_gammanl

std::vector<int> Input_para::of_ml_gammanl = {0}

Descriptor: gammanl = int{gamma(r') * w(r-r') dr'}.

◆ of_ml_gene_data

bool Input_para::of_ml_gene_data = false

Generate training data or not.

◆ of_ml_kernel

std::vector<int> Input_para::of_ml_kernel = {1}

Type of kernel, 1 for wt, 2 for yukawa, and 3 for TKK.

◆ of_ml_kernel_file

std::vector<std::string> Input_para::of_ml_kernel_file = {"none"}

The file of TKK.

◆ of_ml_kernel_scaling

std::vector<double> Input_para::of_ml_kernel_scaling = {1.0}

Scaling parameter of kernel, w(r-r') = lambda^3 * w(lambda (r-r')), lambda = 1/scaling.

◆ of_ml_local_test

bool Input_para::of_ml_local_test = false

Test: read in the density, and output the F and Pauli potential.

◆ of_ml_nkernel

int Input_para::of_ml_nkernel = 1

Number of kernels.

◆ of_ml_p

bool Input_para::of_ml_p = false

Descriptor: p = |nabla rho|^2 / [2 (3 pi^2)^(1/3) rho^(4/3)]^2.

◆ of_ml_pnl

std::vector<int> Input_para::of_ml_pnl = {0}

Descriptor: pnl = int{p(r') * w(r-r') dr'}.

◆ of_ml_q

bool Input_para::of_ml_q = false

Descriptor: q = nabla^2 rho / [4 (3 pi^2)^(2/3) rho^(5/3)].

◆ of_ml_qnl

std::vector<int> Input_para::of_ml_qnl = {0}

Descriptor: qnl = int{q(r') * w(r-r') dr'}.

◆ of_ml_tanh_pnl

std::vector<int> Input_para::of_ml_tanh_pnl = {0}

Descriptor: tanh_pnl = tanh(chi_pnl * pnl)

◆ of_ml_tanh_qnl

std::vector<int> Input_para::of_ml_tanh_qnl = {0}

Descriptor: tanh_qnl = tanh(chi_qnl * qnl)

◆ of_ml_tanhp

bool Input_para::of_ml_tanhp = false

Descriptor: tanhp = tanh(chi_p * p)

◆ of_ml_tanhp_nl

std::vector<int> Input_para::of_ml_tanhp_nl = {0}

Descriptor: tanhp_nl = int{tanhp(r') * w(r-r') dr'}.

◆ of_ml_tanhq

bool Input_para::of_ml_tanhq = false

Descriptor: tanhq = tanh(chi_q * q)

◆ of_ml_tanhq_nl

std::vector<int> Input_para::of_ml_tanhq_nl = {0}

Descriptor: tanhq_nl = int{tanhq(r') * w(r-r') dr'}.

◆ of_ml_tanhxi

std::vector<int> Input_para::of_ml_tanhxi = {0}

Descriptor: tanhxi = tanh(chi_xi * xi)

◆ of_ml_tanhxi_nl

std::vector<int> Input_para::of_ml_tanhxi_nl = {0}

Descriptor: tanhxi_nl = int{tanhxi(r') * w(r-r') dr'}.

◆ of_ml_xi

std::vector<int> Input_para::of_ml_xi = {0}

Descriptor: xi = int{rho(r')^(1/3) * w(r-r') dr'} / rho^(1/3)

◆ of_ml_yukawa_alpha

std::vector<double> Input_para::of_ml_yukawa_alpha = {1.0}

Parameter alpha of yukawa kernel.

◆ of_read_kernel

bool Input_para::of_read_kernel = false

If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF.

◆ of_tf_weight

double Input_para::of_tf_weight = 1.0

weight of TF KEDF

◆ of_tole

double Input_para::of_tole = 1e-06

tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry

◆ of_tolp

double Input_para::of_tolp = 1e-05

tolerance of potential for determining the convergence, default=1e-5 in a.u.

◆ of_vw_weight

double Input_para::of_vw_weight = 1.0

weight of vW KEDF

◆ of_wt_alpha

double Input_para::of_wt_alpha = 5. / 6.

parameter alpha of WT KEDF

◆ of_wt_beta

double Input_para::of_wt_beta = 5. / 6.

parameter beta of WT KEDF

◆ of_wt_rho0

double Input_para::of_wt_rho0 = 0.0

set the average density of system, in Bohr^-3

◆ of_xwm_kappa

double Input_para::of_xwm_kappa = 0.0

The parameter kappa of XWM KEDF.

◆ of_xwm_rho_ref

double Input_para::of_xwm_rho_ref = 0.0

The reference density of XWM KEDF.

◆ omc

int Input_para::omc = 0

the mode of occupation matrix control

◆ onsite_radius

double Input_para::onsite_radius = 0.0

radius of the sphere for onsite projection (Bohr)

◆ orbital_corr

std::vector<int> Input_para::orbital_corr = {}

which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1

◆ orbital_dir

std::string Input_para::orbital_dir = ""

directory of orbital file

◆ out_alllog

bool Input_para::out_alllog = false

output all logs.

◆ out_app_flag

bool Input_para::out_app_flag = true

whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD liuyu 2023-03-20

◆ out_band

std::vector<int> Input_para::out_band = {0, 8}

band calculation pengfei 2014-10-13

◆ out_chg

std::vector<int> Input_para::out_chg = {0, 3}

output charge density. 0: no; 1: yes

◆ out_current

bool Input_para::out_current = false

output the current or not

◆ out_current_k

bool Input_para::out_current_k = false

output tddft current for all k points

◆ out_dipole

bool Input_para::out_dipole = false

output the dipole or not

◆ out_dmk

std::vector<int> Input_para::out_dmk = {0, 8}

output density matrix in reciprocal space DM(k)

◆ out_dmr

std::vector<int> Input_para::out_dmr = {0, 8}

output density matrix in real space DM(R)

◆ out_dos

int Input_para::out_dos = 0

dos calculation. mohan add 20090909

◆ out_eband_terms

bool Input_para::out_eband_terms = false

output the band energy terms separately

◆ out_efield

bool Input_para::out_efield = false

output the efield or not

◆ out_element_info

bool Input_para::out_element_info = false

output information of all elements

◆ out_elf

std::vector<int> Input_para::out_elf = {0, 3}

output the electron localization function (ELF). 0: no; 1: yes

◆ out_freq_elec

int Input_para::out_freq_elec = 0

print information every few electronic steps

◆ out_freq_ion

int Input_para::out_freq_ion = 0

print information every few ionic steps

◆ out_ldos

std::vector<int> Input_para::out_ldos = {0, 3}

ldos calculation

◆ out_level

std::string Input_para::out_level = "ie"

control the output information.

◆ out_mat_dh

bool Input_para::out_mat_dh = false

◆ out_mat_ds

bool Input_para::out_mat_ds = false

◆ out_mat_hs

std::vector<int> Input_para::out_mat_hs = {0, 8}

output H matrix and S matrix in local basis.

◆ out_mat_hs2

bool Input_para::out_mat_hs2 = false

LiuXh add 2019-07-16, output H(R) matrix and S(R) matrix in local basis.

◆ out_mat_l

std::vector<int> Input_para::out_mat_l = {0, 8}

output L matrix in local basis.

◆ out_mat_r

bool Input_para::out_mat_r = false

jingan add 2019-8-14, output r(R) matrix.

◆ out_mat_t

bool Input_para::out_mat_t = false

◆ out_mat_tk

std::vector<int> Input_para::out_mat_tk = {0, 8}

output T(k) matrix in local basis.

◆ out_mat_xc

bool Input_para::out_mat_xc = false

output exchange-correlation matrix in KS-orbital representation.

◆ out_mat_xc2

bool Input_para::out_mat_xc2 = false

output exchange-correlation matrix Vxc(R) in NAO representation.

◆ out_mul

bool Input_para::out_mul = false

qifeng add 2019-9-10

◆ out_ndigits

int Input_para::out_ndigits = 8

Assuming 8 digits precision is needed for matrices output.

◆ out_pchg

std::vector<int> Input_para::out_pchg = {}

specify the bands to be calculated for partial charge

◆ out_pot

int Input_para::out_pot = 0

yes or no

◆ out_proj_band

bool Input_para::out_proj_band = false

projected band structure calculation jiyy add 2022-05-11

◆ out_ri_cv

bool Input_para::out_ri_cv = false

Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V.

◆ out_spillage

int Input_para::out_spillage = 0

output the spillage of the wave function

◆ out_stru

bool Input_para::out_stru = false

outut stru file each ion step

◆ out_vecpot

bool Input_para::out_vecpot = false

output the vector potential or not

◆ out_wannier_amn

bool Input_para::out_wannier_amn = true

output .amn file or not

◆ out_wannier_eig

bool Input_para::out_wannier_eig = true

output .eig file or not

◆ out_wannier_mmn

bool Input_para::out_wannier_mmn = true

add by renxi for wannier90: output .mmn file or not

◆ out_wannier_unk

bool Input_para::out_wannier_unk = false

output UNK. file or not

◆ out_wannier_wvfn_formatted

bool Input_para::out_wannier_wvfn_formatted = true

output UNK. file in text format or in binary format

◆ out_wfc_lcao

int Input_para::out_wfc_lcao = 0

output the wave functions in local basis.

◆ out_wfc_lr

bool Input_para::out_wfc_lr = false

whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis

◆ out_wfc_norm

std::vector<int> Input_para::out_wfc_norm = {}

specify the bands to be calculated for norm of wfc

◆ out_wfc_pw

int Input_para::out_wfc_pw = 0

0: no; 1: txt; 2: dat

◆ out_wfc_re_im

std::vector<int> Input_para::out_wfc_re_im = {}

specify the bands to be calculated for real and imaginary parts of wfc

◆ out_xc_r

std::vector<int> Input_para::out_xc_r = {-1, 3}

output xc(r). -1: no; >=0: output the order of xc(r)

◆ pexsi_comm

bool Input_para::pexsi_comm = true

◆ pexsi_delta_e

double Input_para::pexsi_delta_e = 20.0

◆ pexsi_elec_thr

double Input_para::pexsi_elec_thr = 0.001

◆ pexsi_gap

double Input_para::pexsi_gap = 0

◆ pexsi_inertia

bool Input_para::pexsi_inertia = true

◆ pexsi_method

int Input_para::pexsi_method = 1

◆ pexsi_mu

double Input_para::pexsi_mu = 0.0

◆ pexsi_mu_expand

double Input_para::pexsi_mu_expand = 0.3

◆ pexsi_mu_guard

double Input_para::pexsi_mu_guard = 0.2

◆ pexsi_mu_lower

double Input_para::pexsi_mu_lower = -10

◆ pexsi_mu_thr

double Input_para::pexsi_mu_thr = 0.05

◆ pexsi_mu_upper

double Input_para::pexsi_mu_upper = 10

◆ pexsi_nmax

int Input_para::pexsi_nmax = 80

◆ pexsi_npole

int Input_para::pexsi_npole = 40

◆ pexsi_nproc

int Input_para::pexsi_nproc = 1

◆ pexsi_nproc_pole

int Input_para::pexsi_nproc_pole = 1

◆ pexsi_ordering

int Input_para::pexsi_ordering = 0

◆ pexsi_row_ordering

int Input_para::pexsi_row_ordering = 1

◆ pexsi_storage

bool Input_para::pexsi_storage = true

◆ pexsi_symm

bool Input_para::pexsi_symm = true

◆ pexsi_temp

double Input_para::pexsi_temp = 0.015

◆ pexsi_trans

bool Input_para::pexsi_trans = false

◆ pexsi_zero_thr

double Input_para::pexsi_zero_thr = 1e-10

◆ precision

std::string Input_para::precision = "double"

◆ press1

double Input_para::press1 = 0

◆ press2

double Input_para::press2 = 0

◆ press3

double Input_para::press3 = 0

◆ propagator

int Input_para::propagator = 0

method of propagator

◆ pseudo_dir

std::string Input_para::pseudo_dir = ""

directory of pseudopotential

◆ pseudo_mesh

bool Input_para::pseudo_mesh = false

0: use msh to normalize radial wave functions; 1: use mesh, which is used in QE.

◆ pseudo_rcut

double Input_para::pseudo_rcut = 15.0

cut-off radius for calculating msh

◆ pw_diag_ndim

int Input_para::pw_diag_ndim = 4

dimension of workspace for Davidson diagonalization

◆ pw_diag_nmax

int Input_para::pw_diag_nmax = 50

◆ pw_diag_thr

double Input_para::pw_diag_thr = 0.01

used in cg method

◆ pw_seed

int Input_para::pw_seed = 0

random seed for initializing wave functions

◆ qo_basis

std::string Input_para::qo_basis = "szv"

type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential

◆ qo_screening_coeff

std::vector<double> Input_para::qo_screening_coeff = {}

No specific values provided for qo_screening_coeff.

◆ qo_strategy

std::vector<std::string> Input_para::qo_strategy = {}

No specific values provided for qo_strategy.

◆ qo_switch

bool Input_para::qo_switch = false

0: no QO analysis; 1: QO analysis

<==========================================================

variables for Quasiatomic Orbital analysis

◆ qo_thr

double Input_para::qo_thr = 1e-06

◆ rdmft

bool Input_para::rdmft = false

◆ rdmft_power_alpha

double Input_para::rdmft_power_alpha = 0.656

◆ read_file_dir

std::string Input_para::read_file_dir = "auto"

directory of files for reading

◆ ref_cell_factor

double Input_para::ref_cell_factor = 1

construct a reference cell bigger than the initial cell liuyu 2023-03-21

◆ relax

bool Input_para::relax = false

allow relaxation along the specific direction

◆ relax_bfgs_init

double Input_para::relax_bfgs_init = 0.5

initial move

◆ relax_bfgs_rmax

double Input_para::relax_bfgs_rmax = 0.2

trust radius max

◆ relax_bfgs_rmin

double Input_para::relax_bfgs_rmin = 1e-05

trust radius min

◆ relax_bfgs_w1

double Input_para::relax_bfgs_w1 = 0.01

wolfe condition 1

◆ relax_bfgs_w2

double Input_para::relax_bfgs_w2 = 0.5

wolfe condition 2

◆ relax_cg_thr

double Input_para::relax_cg_thr = 0.5

threshold when cg to bfgs, pengfei add 2011-08-15

◆ relax_method

std::vector<std::string> Input_para::relax_method = {"cg","1"}

methods to move_ion: sd, bfgs, cg...

◆ relax_new

bool Input_para::relax_new = true

◆ relax_nmax

int Input_para::relax_nmax = -1

number of max ionic iter

◆ relax_scale_force

double Input_para::relax_scale_force = 0.5

◆ restart_load

bool Input_para::restart_load = false

◆ restart_save

bool Input_para::restart_save = false

restart //Peize Lin add 2020-04-04

◆ ri_hartree_benchmark

std::string Input_para::ri_hartree_benchmark = "none"

whether to use the RI approximation for the Hartree potential in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style)

◆ rpa

bool Input_para::rpa = false

rpa calculation

◆ rpa_ccp_rmesh_times

double Input_para::rpa_ccp_rmesh_times = 10.0

how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals

◆ sc_drop_thr

double Input_para::sc_drop_thr = 1e-3

threshold for lambda-loop threshold cutoff in spin-constrained DFT

◆ sc_mag_switch

bool Input_para::sc_mag_switch = false

0: none spin-constrained DFT; 1: constrain atomic spin; the switch to open the DeltaSpin function, 0: no spin-constrained DFT; 1: constrain atomic magnetization

◆ sc_os_ndim

int Input_para::sc_os_ndim = 5

number of old iterations used for oscillation detection in Spin-Constrained DFT

◆ sc_scf_nmin

int Input_para::sc_scf_nmin = 2

minimum number of outer scf loop before initial lambda loop

◆ sc_scf_thr

double Input_para::sc_scf_thr = 1e-3

minimum number of outer scf loop before initial lambda loop

◆ sc_thr

double Input_para::sc_thr = 1e-06

threshold for spin-constrained DFT in uB

◆ sccut

double Input_para::sccut = 3.0

restriction of step size in eV/uB

◆ scf_ene_thr

double Input_para::scf_ene_thr = -1.0

energy threshold for scf convergence, in eV

◆ scf_nmax

int Input_para::scf_nmax = 100

number of max elec iter

◆ scf_os_ndim

int Input_para::scf_os_ndim = 0

number of old iterations used for oscillation detection

◆ scf_os_stop

bool Input_para::scf_os_stop = false

whether to stop scf when oscillation is detected

◆ scf_os_thr

double Input_para::scf_os_thr = -0.01

drho threshold for oscillation

◆ scf_thr

double Input_para::scf_thr = -1.0

\sum |rhog_out - rhog_in |^2

◆ scf_thr_type

int Input_para::scf_thr_type = -1

type of the criterion of scf_thr, 1: reci drho, 2: real drho

◆ search_radius

double Input_para::search_radius = -1.0

11.1

◆ seed_sto

int Input_para::seed_sto = 0

random seed for sDFT

◆ sigma_k

double Input_para::sigma_k = 0.6

the width of the diffuse cavity

◆ smearing_method

std::string Input_para::smearing_method = "gauss"

"gauss", "mp","methfessel-paxton" "mv","marzari-vanderbilt","cold" "fd","fermi-dirac"

◆ smearing_sigma

double Input_para::smearing_sigma = 0.015

◆ soc_lambda

double Input_para::soc_lambda = 1.0

The fraction of SOC based on scalar relativity (SR) of the pseudopotential.

◆ spillage_outdir

std::string Input_para::spillage_outdir = "./"

output directory for spillage

◆ stm_bias

std::vector<double> Input_para::stm_bias = {1.0, 0.1, 1}

bias voltage for STM (start value, step, number)

◆ stress_thr

double Input_para::stress_thr = 0.5

Pengfei Li 2017-11-01 ///<LiuXh update 20180515.

◆ stru_file

std::string Input_para::stru_file = "STRU"

file contains atomic positions – xiaohui modify 2015-02-01

◆ suffix

std::string Input_para::suffix = "ABACUS"

suffix of out put dir

◆ symmetry

std::string Input_para::symmetry = "default"

◆ symmetry_autoclose

bool Input_para::symmetry_autoclose = true

whether to close symmetry automatically when error occurs in symmetry analysis

◆ symmetry_prec

double Input_para::symmetry_prec = 1.0e-6

LiuXh add 2021-08-12, accuracy for symmetry.

◆ t_in_h

bool Input_para::t_in_h = true

calculate the T or not.

◆ tau

double Input_para::tau = 1.0798e-05

the effective surface tension parameter

◆ td_dt

double Input_para::td_dt = -1.0

time step for propagation

◆ td_edm

int Input_para::td_edm = 0

0: new edm method 1: old edm method

◆ td_gauss_amp

std::string Input_para::td_gauss_amp = "0.25"

V/A.

trapezoid

◆ td_gauss_freq

std::string Input_para::td_gauss_freq = "22.13"

time(fs)^-1

◆ td_gauss_phase

std::string Input_para::td_gauss_phase = "0.0"

◆ td_gauss_sigma

std::string Input_para::td_gauss_sigma = "30.0"

time(fs)

◆ td_gauss_t0

std::string Input_para::td_gauss_t0 = "100.0"

◆ td_heavi_amp

std::string Input_para::td_heavi_amp = "1.0"

◆ td_heavi_t0

std::string Input_para::td_heavi_t0 = "100.0"

◆ td_lcut1

double Input_para::td_lcut1 = 0.05

◆ td_lcut2

double Input_para::td_lcut2 = 0.95

time domain parameters Gauss

◆ td_print_eij

double Input_para::td_print_eij = -1.0

threshold to output Eij elements

◆ td_stype

int Input_para::td_stype = 0

type of space domain 0 : length gauge 1: velocity gauge

◆ td_tend

int Input_para::td_tend = 1000

space domain parameters length gauge

◆ td_trape_amp

std::string Input_para::td_trape_amp = "2.74"

◆ td_trape_freq

std::string Input_para::td_trape_freq = "1.60"

time(fs)^-1

◆ td_trape_phase

std::string Input_para::td_trape_phase = "0.0"

◆ td_trape_t1

std::string Input_para::td_trape_t1 = "1875.0"

◆ td_trape_t2

std::string Input_para::td_trape_t2 = "5625.0"

◆ td_trape_t3

std::string Input_para::td_trape_t3 = "7500.0"

◆ td_trigo_amp

std::string Input_para::td_trigo_amp = "2.74"

◆ td_trigo_freq1

std::string Input_para::td_trigo_freq1 = "1.164656"

◆ td_trigo_freq2

std::string Input_para::td_trigo_freq2 = "0.029116"

◆ td_trigo_phase1

std::string Input_para::td_trigo_phase1 = "0.0"

◆ td_trigo_phase2

std::string Input_para::td_trigo_phase2 = "0.0"

◆ td_tstart

int Input_para::td_tstart = 1

◆ td_ttype

std::string Input_para::td_ttype = "0"

type of time domain 0: Gaussian type function. 1: Trapezoid type function. 2: Trigonometric functions, sin^2. 3: Heaviside step function.

◆ td_vext

bool Input_para::td_vext = false

add extern potential or not

◆ td_vext_dire

std::vector<int> Input_para::td_vext_dire = {1}

vector of vext direction

◆ test_atom_input

int Input_para::test_atom_input = false

variables for test_atom_input only

◆ test_charge

int Input_para::test_charge = false

variables for test_vloc only

◆ test_deconstructor

int Input_para::test_deconstructor = false

variables for test_deconstructor only

◆ test_energy

int Input_para::test_energy = false

variables for test_energy only

◆ test_force

bool Input_para::test_force = false

test the force.

◆ test_grid

int Input_para::test_grid = false

variables for test_grid only

◆ test_gridt

int Input_para::test_gridt = false

variables for test_gridt only

◆ test_pp

int Input_para::test_pp = 0

variables for test_pp only

◆ test_pseudo_cell

int Input_para::test_pseudo_cell = false

variables for test_pseudo_cell only

◆ test_relax_method

int Input_para::test_relax_method = false

variables for test_relax_method only

◆ test_skip_ewald

bool Input_para::test_skip_ewald = false

variables for test only

◆ test_stress

bool Input_para::test_stress = false

test the stress.

◆ test_wf

int Input_para::test_wf = 0

variables for test_wf only

◆ timer_enable_nvtx

bool Input_para::timer_enable_nvtx = false

◆ towannier90

bool Input_para::towannier90 = false

add by jingan for wannier90: use wannier90 code interface or not

◆ uramping_eV

double Input_para::uramping_eV = -1.0

U-Ramping method (eV)

◆ use_k_continuity

bool Input_para::use_k_continuity = false

whether to use k-point continuity for initializing wave functions

◆ vdw_a1

std::string Input_para::vdw_a1 = "default"

damping parameter of d3_0/d3_bj

◆ vdw_a2

std::string Input_para::vdw_a2 = "default"

damping parameter of d3_bj

◆ vdw_abc

bool Input_para::vdw_abc = false

third-order term?

◆ vdw_C6_file

std::string Input_para::vdw_C6_file = "default"

filename of C6

◆ vdw_C6_unit

std::string Input_para::vdw_C6_unit = "Jnm6/mol"

unit of C6, Jnm6/mol or eVA6

◆ vdw_cn_thr

double Input_para::vdw_cn_thr = 40.0

radius cutoff for cn

◆ vdw_cn_thr_unit

std::string Input_para::vdw_cn_thr_unit = "Bohr"

unit of cn_thr, Bohr or Angstrom

◆ vdw_cutoff_period

ModuleBase::Vector3<int> Input_para::vdw_cutoff_period = {3, 3, 3}

periods of periodic structure

◆ vdw_cutoff_radius

std::string Input_para::vdw_cutoff_radius = "default"

radius cutoff for periodic structure

◆ vdw_cutoff_type

std::string Input_para::vdw_cutoff_type = "radius"

expression model of periodic structure, radius or period

◆ vdw_d

double Input_para::vdw_d = 20.0

damping parameter of d2

◆ vdw_method

std::string Input_para::vdw_method = "none"

the method of calculating vdw (none; d2; d3_0; d3_bj)

◆ vdw_R0_file

std::string Input_para::vdw_R0_file = "default"

filename of R0

◆ vdw_R0_unit

std::string Input_para::vdw_R0_unit = "A"

unit of R0, A or Bohr

◆ vdw_radius_unit

std::string Input_para::vdw_radius_unit = "Bohr"

unit of radius cutoff for periodic structure

◆ vdw_s6

std::string Input_para::vdw_s6 = "default"

scale parameter of d2/d3_0/d3_bj

◆ vdw_s8

std::string Input_para::vdw_s8 = "default"

scale parameter of d3_0/d3_bj

◆ vh_in_h

bool Input_para::vh_in_h = true

calculate the hartree potential or not

◆ vion_in_h

bool Input_para::vion_in_h = true

calculate the local ionic potential or not //only relevant when vl_in_h = 1

◆ vl_in_h

bool Input_para::vl_in_h = true

calculate the vloc or not.

◆ vnl_in_h

bool Input_para::vnl_in_h = true

calculate the vnl or not.

◆ wannier_method

int Input_para::wannier_method = 1

different implementation methods under Lcao basis set

◆ wannier_spin

std::string Input_para::wannier_spin = "up"

add by jingan for wannier90: calculate spin in wannier90 code interface

◆ xc_corr_ext

std::vector<double> Input_para::xc_corr_ext

Initial value:

= {

130, 0.06672455060314922, 0.031090690869654895034, 1.00000}

◆ xc_exch_ext

std::vector<double> Input_para::xc_exch_ext

Initial value:

= {

101, 0.8040, 0.2195149727645171}

◆ xc_kernel

std::string Input_para::xc_kernel = "LDA"

exchange correlation (XC) kernel for LR-TDDFT

◆ xc_temperature

double Input_para::xc_temperature = 0.0

only relevant if finite temperature functional is used

◆ yukawa_lambda

double Input_para::yukawa_lambda = -1.0

default: -1.0, which means we calculate lambda

◆ yukawa_potential

bool Input_para::yukawa_potential = false

default: false

◆ zgate

double Input_para::zgate = 0.5

position of charged plate

The documentation for this struct was generated from the following file:

/home/runner/work/abacus-develop/abacus-develop/source/source_io/module_parameter/input_parameter.h

Public Attributes

Member Data Documentation

◆ abs_broadening

◆ abs_gauge

◆ abs_wavelen_range

◆ aims_nbasis

◆ alpha_trial

◆ basis_type

◆ berry_phase

◆ bessel_descriptor_ecut

◆ bessel_descriptor_lmax

◆ bessel_descriptor_rcut

◆ bessel_descriptor_sigma

◆ bessel_descriptor_smooth

◆ bessel_descriptor_tolerence

◆ bessel_nao_ecut

◆ bessel_nao_rcuts

◆ bessel_nao_sigma

◆ bessel_nao_smooth

◆ bessel_nao_tolerence

◆ block

◆ block_down

◆ block_height

◆ block_up

◆ bndpar

◆ bx

◆ by

◆ bz

◆ cal_cond

◆ cal_force

◆ cal_stress

◆ cal_symm_repr

◆ cal_syns

◆ calculation

◆ cell_factor

◆ chg_extrap

◆ cond_che_thr

◆ cond_dt

◆ cond_dtbatch

◆ cond_dw

◆ cond_fwhm

◆ cond_nonlocal

◆ cond_smear

◆ cond_wcut

◆ decay_grad_switch

◆ deepks_band_range

◆ deepks_bandgap

◆ deepks_equiv

◆ deepks_model

◆ deepks_out_base

◆ deepks_out_freq_elec

◆ deepks_out_labels

◆ deepks_out_unittest

◆ deepks_scf

◆ deepks_v_delta

◆ device

◆ dft_functional

◆ dft_plus_dmft

◆ dft_plus_u

◆ dfthalf_type

◆ diag_subspace

◆ diago_cg_prec

◆ diago_proc

◆ diago_smooth_ethr

◆ dip_cor_flag

◆ dm_to_rho

◆ dmax

◆ dos_edelta_ev

◆ dos_emax_ev

◆ dos_emin_ev

◆ dos_nche

◆ dos_scale

◆ dos_sigma

◆ eb_k

◆ ecutexx

◆ ecutrho

◆ ecutwfc

◆ efield_amp

◆ efield_dir

◆ efield_flag