pw Namespace Reference

Functions
template<typename T , typename Device >
void	setup_pot (const int istep, UnitCell &ucell, const K_Vectors &kv, Structure_Factor &sf, elecstate::ElecState *pelec, const Parallel_Grid &para_grid, const Charge &chr, pseudopot_cell_vl &locpp, pseudopot_cell_vnl &ppcell, VSep *vsep_cell, psi::Psi< T, Device > *kspw_psi, hamilt::Hamilt< T, Device > *p_hamilt, ModulePW::PW_Basis_K *pw_wfc, const ModulePW::PW_Basis *pw_rhod, const Input_para &inp)
void	setup_pwrho (UnitCell &ucell, const bool double_grid, bool &pw_rho_flag, ModulePW::PW_Basis *&pw_rho, ModulePW::PW_Basis *&pw_rhod, ModulePW::PW_Basis_Big *&pw_big, const std::string &classname, const Input_para &inp)
void	teardown_pwrho (bool &pw_rho_flag, const bool double_grid, ModulePW::PW_Basis *&pw_rho, ModulePW::PW_Basis *&pw_rhod)
void	teardown_pwwfc (ModulePW::PW_Basis_K *&pw_wfc)
void	setup_pwwfc (const Input_para &inp, const UnitCell &ucell, const ModulePW::PW_Basis &pw_rho, K_Vectors &kv, ModulePW::PW_Basis_K *&pw_wfc)

Function Documentation

setup_pot()

template<typename T , typename Device >

void pw::setup_pot	(	const int	istep,
		UnitCell &	ucell,
		const K_Vectors &	kv,
		Structure_Factor &	sf,
		elecstate::ElecState *	pelec,
		const Parallel_Grid &	para_grid,
		const Charge &	chr,
		pseudopot_cell_vl &	locpp,
		pseudopot_cell_vnl &	ppcell,
		VSep *	vsep_cell,
		psi::Psi< T, Device > *	kspw_psi,
		hamilt::Hamilt< T, Device > *	p_hamilt,
		ModulePW::PW_Basis_K *	pw_wfc,
		const ModulePW::PW_Basis *	pw_rhod,
		const Input_para &	inp
	)

0) DFT-1/2 calculations, sep potential need to generate

1) Renew local pseudopotential

2) Symmetrize the charge density (rho)

Symmetry_rho should behind init_scf, because charge should be initialized first. liuyu comment: Symmetry_rho should be located between init_rho and v_of_rho?

3) Calculate the effective potential with rho

liuyu move here 2023-10-09 D in uspp need vloc, thus behind init_scf() calculate the effective coefficient matrix for non-local pseudopotential projectors

4) Onsite projectors

5) Spin-constrained algorithms

6) DFT+U algorithm

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setup_pwrho()

void pw::setup_pwrho	(	UnitCell &	ucell,
		const bool	double_grid,
		bool &	pw_rho_flag,
		ModulePW::PW_Basis *&	pw_rho,
		ModulePW::PW_Basis *&	pw_rhod,
		ModulePW::PW_Basis_Big *&	pw_big,
		const std::string &	classname,
		const Input_para &	inp
	)

initialie the plane wave basis for rho

for OFDFT calculations

initialize the FFT grid

initialize the double grid (for uspp) if necessary

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setup_pwwfc()

void pw::setup_pwwfc	(	const Input_para &	inp,
		const UnitCell &	ucell,
		const ModulePW::PW_Basis &	pw_rho,
		K_Vectors &	kv,
		ModulePW::PW_Basis_K *&	pw_wfc
	)

setup pw_wfc

new plane wave basis, fft grids, etc.

initialize the number of plane waves for each k point

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teardown_pwrho()

void pw::teardown_pwrho	(	bool &	pw_rho_flag,
		const bool	double_grid,
		ModulePW::PW_Basis *&	pw_rho,
		ModulePW::PW_Basis *&	pw_rhod
	)

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teardown_pwwfc()

void pw::teardown_pwwfc

(

ModulePW::PW_Basis_K *&

pw_wfc

)