rdmft Namespace Reference

Reduced Density Matrix Functional Theory (RDMFT) More...

Classes
class	RDMFT
class	Veff_rdmft
	this part of the code is copying from class Veff and do some modifications. More...

Functions
template<>
void	conj_psi< double > (psi::Psi< double > &wfc)
template<>
void	HkPsi< double > (const Parallel_Orbitals *ParaV, const double &HK, const double &wfc, double &H_wfc)
template<>
void	cal_bra_op_ket< double > (const Parallel_Orbitals *ParaV, const Parallel_2D &para_Eij_in, const double &wfc, const double &H_wfc, std::vector< double > &Dmn)
void	occNum_Mul_wfcHwfc (const ModuleBase::matrix &occ_number, const ModuleBase::matrix &wfcHwfc, ModuleBase::matrix &occNum_wfcHwfc, int symbol=0, const std::string XC_func_rdmft="hf", const double alpha=1.0)
	occNum_wfcHwfc = occNum*wfcHwfc + occNum_wfcHwfc
void	add_occNum (const K_Vectors &kv, const ModuleBase::matrix &occ_number, const ModuleBase::matrix &wfcHwfc_TV_in, const ModuleBase::matrix &wfcHwfc_hartree_in, const ModuleBase::matrix &wfcHwfc_dft_XC_in, const ModuleBase::matrix &wfcHwfc_exx_XC_in, ModuleBase::matrix &occNum_wfcHwfc, const std::string XC_func_rdmft="hf", const double alpha=1.0)
	Default symbol = 0 for the gradient of Etotal with respect to occupancy, symbol = 1 for the relevant calculation of Etotal.
void	add_wfcHwfc (const ModuleBase::matrix &wg, const ModuleBase::matrix &wk_fun_occNum, const ModuleBase::matrix &wfcHwfc_TV_in, const ModuleBase::matrix &wfcHwfc_hartree_in, const ModuleBase::matrix &wfcHwfc_XC_in, ModuleBase::matrix &occNum_wfcHwfc, const std::string XC_func_rdmft, const double alpha)
	do wk*g(occNum)*wfcHwfc and add for TV, hartree, XC. This function just use once, so it can be replace and delete
double	getEnergy (const ModuleBase::matrix &occNum_wfcHwfc)
	give certain occNum_wfcHwfc, get the corresponding energy
double	occNum_func (double eta, int symbol=0, const std::string XC_func_rdmft="hf", const double alpha_power=1.0)
	now support XC_func_rdmft = "hf", "muller", "power", "pbe", "pbe0". "wp22" and "cwp22" is realizing.
template<typename TK >
void	conj_psi (psi::Psi< TK > &wfc)
template<>
void	conj_psi< double > (psi::Psi< double > &wfc)
template<typename TK >
void	HkPsi (const Parallel_Orbitals *ParaV, const TK &HK, const TK &wfc, TK &H_wfc)
	implement matrix multiplication of Hk^dagger and psi
template<>
void	HkPsi< double > (const Parallel_Orbitals *ParaV, const double &HK, const double &wfc, double &H_wfc)
template<typename TK >
void	cal_bra_op_ket (const Parallel_Orbitals *ParaV, const Parallel_2D &para_Eij_in, const TK &wfc, const TK &H_wfc, std::vector< TK > &Dmn)
	implement matrix multiplication of sum_mu conj(wfc(ik, m ,mu)) * op_wfc(ik, n, mu)
template<>
void	cal_bra_op_ket< double > (const Parallel_Orbitals *ParaV, const Parallel_2D &para_Eij_in, const double &wfc, const double &H_wfc, std::vector< double > &Dmn)
template<typename TK >
void	_diagonal_in_serial (const Parallel_2D &para_Eij_in, const std::vector< TK > &Dmn, double *wfcHwfc)
	for Dmn that conforms to the 2d-block rule, get its diagonal elements
template<typename TK >
void	occNum_MulPsi (const Parallel_Orbitals *ParaV, const ModuleBase::matrix &occ_number, psi::Psi< TK > &wfc, int symbol=0, const std::string XC_func_rdmft="hf", const double alpha=1.0)
	realize occNum_wfc = occNum * wfc. Calling this function and we can get wfc = occNum*wfc.
template<typename TK >
void	add_psi (const Parallel_Orbitals *ParaV, const K_Vectors *kv, const ModuleBase::matrix &occ_number, psi::Psi< TK > &psi_TV, psi::Psi< TK > &psi_hartree, psi::Psi< TK > &psi_dft_XC, psi::Psi< TK > &psi_exx_XC, psi::Psi< TK > &occNum_Hpsi, const std::string XC_func_rdmft="hf", const double alpha=1.0)
	add psi with eta and g(eta)

Detailed Description

Reduced Density Matrix Functional Theory (RDMFT)

Function Documentation

_diagonal_in_serial()

template<typename TK >

void rdmft::_diagonal_in_serial	(	const Parallel_2D &	para_Eij_in,
		const std::vector< TK > &	Dmn,
		double *	wfcHwfc
	)

for Dmn that conforms to the 2d-block rule, get its diagonal elements

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add_occNum()

void rdmft::add_occNum	(	const K_Vectors &	kv,
		const ModuleBase::matrix &	occ_number,
		const ModuleBase::matrix &	wfcHwfc_TV_in,
		const ModuleBase::matrix &	wfcHwfc_hartree_in,
		const ModuleBase::matrix &	wfcHwfc_dft_XC_in,
		const ModuleBase::matrix &	wfcHwfc_exx_XC_in,
		ModuleBase::matrix &	occNum_wfcHwfc,
		const std::string	XC_func_rdmft,
		const double	alpha
	)

Default symbol = 0 for the gradient of Etotal with respect to occupancy, symbol = 1 for the relevant calculation of Etotal.

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add_psi()

template<typename TK >

void rdmft::add_psi	(	const Parallel_Orbitals *	ParaV,
		const K_Vectors *	kv,
		const ModuleBase::matrix &	occ_number,
		psi::Psi< TK > &	psi_TV,
		psi::Psi< TK > &	psi_hartree,
		psi::Psi< TK > &	psi_dft_XC,
		psi::Psi< TK > &	psi_exx_XC,
		psi::Psi< TK > &	occNum_Hpsi,
		const std::string	XC_func_rdmft = "hf",
		const double	alpha = 1.0
	)

add psi with eta and g(eta)

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add_wfcHwfc()

void rdmft::add_wfcHwfc	(	const ModuleBase::matrix &	wg,
		const ModuleBase::matrix &	wk_fun_occNum,
		const ModuleBase::matrix &	wfcHwfc_TV_in,
		const ModuleBase::matrix &	wfcHwfc_hartree_in,
		const ModuleBase::matrix &	wfcHwfc_XC_in,
		ModuleBase::matrix &	occNum_wfcHwfc,
		const std::string	XC_func_rdmft,
		const double	alpha
	)

do wk*g(occNum)*wfcHwfc and add for TV, hartree, XC. This function just use once, so it can be replace and delete

do wk*g(occNum)*wfcHwfc and add for TV, hartree, XC. This function just use once, so it can be replace and delete

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cal_bra_op_ket()

template<typename TK >

void rdmft::cal_bra_op_ket	(	const Parallel_Orbitals *	ParaV,
		const Parallel_2D &	para_Eij_in,
		const TK &	wfc,
		const TK &	H_wfc,
		std::vector< TK > &	Dmn
	)

implement matrix multiplication of sum_mu conj(wfc(ik, m ,mu)) * op_wfc(ik, n, mu)

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cal_bra_op_ket< double >() [1/2]

template<>

void rdmft::cal_bra_op_ket< double >	(	const Parallel_Orbitals *	ParaV,
		const Parallel_2D &	para_Eij_in,
		const double &	wfc,
		const double &	H_wfc,
		std::vector< double > &	Dmn
	)

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cal_bra_op_ket< double >() [2/2]

template<>

void rdmft::cal_bra_op_ket< double >	(	const Parallel_Orbitals *	ParaV,
		const Parallel_2D &	para_Eij_in,
		const double &	wfc,
		const double &	H_wfc,
		std::vector< double > &	Dmn
	)

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conj_psi()

template<typename TK >

void rdmft::conj_psi

(

psi::Psi< TK > &

wfc

)

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conj_psi< double >() [1/2]

template<>

void rdmft::conj_psi< double >

(

psi::Psi< double > &

wfc

)

conj_psi< double >() [2/2]

template<>

void rdmft::conj_psi< double >

(

psi::Psi< double > &

wfc

)

getEnergy()

double rdmft::getEnergy

(

const ModuleBase::matrix &

occNum_wfcHwfc

)

give certain occNum_wfcHwfc, get the corresponding energy

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HkPsi()

template<typename TK >

void rdmft::HkPsi	(	const Parallel_Orbitals *	ParaV,
		const TK &	HK,
		const TK &	wfc,
		TK &	H_wfc
	)

implement matrix multiplication of Hk^dagger and psi

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HkPsi< double >() [1/2]

template<>

void rdmft::HkPsi< double >	(	const Parallel_Orbitals *	ParaV,
		const double &	HK,
		const double &	wfc,
		double &	H_wfc
	)

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HkPsi< double >() [2/2]

template<>

void rdmft::HkPsi< double >	(	const Parallel_Orbitals *	ParaV,
		const double &	HK,
		const double &	wfc,
		double &	H_wfc
	)

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occNum_func()

double rdmft::occNum_func	(	const double	eta,
		const int	symbol,
		const std::string	XC_func_rdmft,
		double	alpha
	)

now support XC_func_rdmft = "hf", "muller", "power", "pbe", "pbe0". "wp22" and "cwp22" is realizing.

for HF, Muller and power functional, g(eta) = eta, eta^0.5, eta^alpha respectively. when symbol = 0, 1, 2, 3, 4, 5, return eta, 0.5*eta, g(eta), 0.5*g(eta), d_g(eta)/d_eta, 1.0 respectively. Default symbol=0, XC_func_rdmft="HF", alpha=0.656

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occNum_Mul_wfcHwfc()

void rdmft::occNum_Mul_wfcHwfc	(	const ModuleBase::matrix &	occ_number,
		const ModuleBase::matrix &	wfcHwfc,
		ModuleBase::matrix &	occNum_wfcHwfc,
		int	symbol = 0,
		const std::string	XC_func_rdmft = "hf",
		const double	alpha = 1.0
	)

occNum_wfcHwfc = occNum*wfcHwfc + occNum_wfcHwfc

Parameters

symbol

When symbol = 0, 1, 2, 3, 4, occNum = occNum, 0.5*occNum, g(occNum), 0.5*g(occNum), d_g(occNum)/d_occNum respectively. Default symbol=0.

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occNum_MulPsi()

template<typename TK >

void rdmft::occNum_MulPsi	(	const Parallel_Orbitals *	ParaV,
		const ModuleBase::matrix &	occ_number,
		psi::Psi< TK > &	wfc,
		int	symbol = 0,
		const std::string	XC_func_rdmft = "hf",
		const double	alpha = 1.0
	)

realize occNum_wfc = occNum * wfc. Calling this function and we can get wfc = occNum*wfc.

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