Classes
class	Evolve_elec

class	Propagator

Functions
int	globalIndex (int localindex, int nblk, int nprocs, int myproc)

void	compute_ekb (const Parallel_Orbitals pv, const int nband, const int nlocal, const std::complex< double > Htmp, const std::complex< double > psi_k, double ekb, std::ofstream &ofs_running)
	compute band energy ekb <psi_i\|H\|psi_i>

void	compute_ekb_tensor (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Htmp, const ct::Tensor &psi_k, ct::Tensor &ekb, std::ofstream &ofs_running)

template<typename Device >
void	compute_ekb_tensor_lapack (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Htmp, const ct::Tensor &psi_k, ct::Tensor &ekb, std::ofstream &ofs_running)

template void	compute_ekb_tensor_lapack< base_device::DEVICE_CPU > (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Htmp, const ct::Tensor &psi_k, ct::Tensor &ekb, std::ofstream &ofs_running)

template<typename T >
void	gatherPsi (const int myid, const int root_proc, T *psi_l, const Parallel_Orbitals &para_orb, ModuleESolver::Matrix_g< T > &psi_g)

template<typename T >
void	distributePsi (const Parallel_Orbitals &para_orb, T *psi_l, const ModuleESolver::Matrix_g< T > &psi_g)

void	evolve_psi (const int nband, const int nlocal, const Parallel_Orbitals pv, hamilt::Hamilt< std::complex< double > > p_hamilt, std::complex< double > psi_k, std::complex< double > psi_k_laststep, std::complex< double > H_laststep, std::complex< double > S_laststep, double *ekb, int htype, int propagator, std::ofstream &ofs_running, const int print_matrix)

template<typename Device >
void	evolve_psi_tensor (const int nband, const int nlocal, const Parallel_Orbitals pv, hamilt::Hamilt< std::complex< double > > p_hamilt, ct::Tensor &psi_k, ct::Tensor &psi_k_laststep, ct::Tensor &H_laststep, ct::Tensor &S_laststep, ct::Tensor &ekb, int htype, int propagator, std::ofstream &ofs_running, const int print_matrix, const bool use_lapack)

template void	evolve_psi_tensor< base_device::DEVICE_CPU > (const int nband, const int nlocal, const Parallel_Orbitals pv, hamilt::Hamilt< std::complex< double > > p_hamilt, ct::Tensor &psi_k, ct::Tensor &psi_k_laststep, ct::Tensor &H_laststep, ct::Tensor &S_laststep, ct::Tensor &ekb, int htype, int propagator, std::ofstream &ofs_running, const int print_matrix, const bool use_lapack)

void	half_Hmatrix (const Parallel_Orbitals pv, const int nband, const int nlocal, std::complex< double > Htmp, std::complex< double > Stmp, const std::complex< double > H_laststep, const std::complex< double > *S_laststep, std::ofstream &ofs_running, const int print_matrix)
	compute H(t+dt/2)

void	half_Hmatrix_tensor (const Parallel_Orbitals *pv, const int nband, const int nlocal, ct::Tensor &Htmp, ct::Tensor &Stmp, const ct::Tensor &H_laststep, const ct::Tensor &S_laststep, std::ofstream &ofs_running, const int print_matrix)

template<typename Device >
void	half_Hmatrix_tensor_lapack (const Parallel_Orbitals *pv, const int nband, const int nlocal, ct::Tensor &Htmp, ct::Tensor &Stmp, const ct::Tensor &H_laststep, const ct::Tensor &S_laststep, std::ofstream &ofs_running, const int print_matrix)

template void	half_Hmatrix_tensor_lapack< base_device::DEVICE_CPU > (const Parallel_Orbitals *pv, const int nband, const int nlocal, ct::Tensor &Htmp, ct::Tensor &Stmp, const ct::Tensor &H_laststep, const ct::Tensor &S_laststep, std::ofstream &ofs_running, const int print_matrix)

void	norm_psi (const Parallel_Orbitals pv, const int nband, const int nlocal, const std::complex< double > Stmp, std::complex< double > *psi_k, std::ofstream &ofs_running, const int print_matrix)
	normalize the wave function

void	norm_psi_tensor (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Stmp, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

template<typename Device >
void	norm_psi_tensor_lapack (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Stmp, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

template void	norm_psi_tensor_lapack< base_device::DEVICE_CPU > (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Stmp, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

template void	Propagator::compute_propagator_tensor< base_device::DEVICE_CPU > (const int nlocal, const ct::Tensor &Stmp, const ct::Tensor &Htmp, const ct::Tensor &H_laststep, ct::Tensor &U_operator, std::ofstream &ofs_running, const int print_matrix, const bool use_lapack) const

template<typename T >
T	init_value (typename std::enable_if<!std::is_same< T, std::complex< float > >::value &&!std::is_same< T, std::complex< double > >::value >::type *=nullptr)

template<typename T >
T	init_value (typename std::enable_if< std::is_same< T, std::complex< float > >::value\|\|std::is_same< T, std::complex< double > >::value >::type *=nullptr)

template<typename T >
ct::Tensor	create_identity_matrix (const int n, ct::DeviceType device=ct::DeviceType::CpuDevice)

template void	Propagator::compute_propagator_cn2_tensor_lapack< base_device::DEVICE_CPU > (const int nlocal, const ct::Tensor &Stmp, const ct::Tensor &Htmp, ct::Tensor &U_operator, std::ofstream &ofs_running, const int print_matrix) const

void	snap_psibeta_half_tddft (const LCAO_Orbitals &orb, const InfoNonlocal &infoNL_, std::vector< std::vector< std::complex< double > > > &nlm, const ModuleBase::Vector3< double > &R1, const int &T1, const int &L1, const int &m1, const int &N1, const ModuleBase::Vector3< double > &R0, const int &T0, const ModuleBase::Vector3< double > &A, const bool &calc_r)

void	solve_propagation (const Parallel_Orbitals pv, const int nband, const int nlocal, const double dt, const std::complex< double > Stmp, const std::complex< double > Htmp, const std::complex< double > psi_k_laststep, std::complex< double > *psi_k)
	solve propagation equation A(t+dt) = B(t)

template<typename TR >
void	folding_HR_td (const hamilt::HContainer< TR > &hR, std::complex< double > hk, const ModuleBase::Vector3< double > &kvec_d_in, const int ncol, const int hk_type, const UnitCell ucell, const ModuleBase::Vector3< double > &cart_At)

template void	folding_HR_td< double > (const hamilt::HContainer< double > &hR, std::complex< double > hk, const ModuleBase::Vector3< double > &kvec_d_in, const int ncol, const int hk_type, const UnitCell ucell, const ModuleBase::Vector3< double > &At)

template void	folding_HR_td< std::complex< double > > (const hamilt::HContainer< std::complex< double > > &hR, std::complex< double > hk, const ModuleBase::Vector3< double > &kvec_d_in, const int ncol, const int hk_type, const UnitCell ucell, const ModuleBase::Vector3< double > &At)

void	upsi (const Parallel_Orbitals pv, const int nband, const int nlocal, const std::complex< double > U_operator, const std::complex< double > psi_k_laststep, std::complex< double > psi_k, std::ofstream &ofs_running, const int print_matrix)
	apply U_operator to the wave function of the previous step for new wave function

void	upsi_tensor (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &U_operator, const ct::Tensor &psi_k_laststep, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

template<typename Device >
void	upsi_tensor_lapack (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &U_operator, const ct::Tensor &psi_k_laststep, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

template void	upsi_tensor_lapack< base_device::DEVICE_CPU > (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &U_operator, const ct::Tensor &psi_k_laststep, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)

Function Documentation

◆ compute_ekb()

void module_rt::compute_ekb	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const std::complex< double > *	Htmp,
		const std::complex< double > *	psi_k,
		double *	ekb,
		std::ofstream &	ofs_running
	)

compute band energy ekb <psi_i|H|psi_i>

Parameters

[in]	pv	information of parallel
[in]	nband	number of bands
[in]	nlocal	number of orbitals
[in]	Htmp	Hamiltonian
[in]	psi_k	psi of this step
[out]	ekb	band energy

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◆ compute_ekb_tensor()

void module_rt::compute_ekb_tensor	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Htmp,
		const ct::Tensor &	psi_k,
		ct::Tensor &	ekb,
		std::ofstream &	ofs_running
	)

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◆ compute_ekb_tensor_lapack()

template<typename Device >

void module_rt::compute_ekb_tensor_lapack	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Htmp,
		const ct::Tensor &	psi_k,
		ct::Tensor &	ekb,
		std::ofstream &	ofs_running
	)

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◆ compute_ekb_tensor_lapack< base_device::DEVICE_CPU >()

template void module_rt::compute_ekb_tensor_lapack< base_device::DEVICE_CPU >	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Htmp,
		const ct::Tensor &	psi_k,
		ct::Tensor &	ekb,
		std::ofstream &	ofs_running
	)

◆ create_identity_matrix()

template<typename T >

ct::Tensor module_rt::create_identity_matrix	(	const int	n,
		ct::DeviceType	device = `ct::DeviceType::CpuDevice`
	)

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◆ distributePsi()

template<typename T >

void module_rt::distributePsi	(	const Parallel_Orbitals &	para_orb,
		T *	psi_l,
		const ModuleESolver::Matrix_g< T > &	psi_g
	)

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◆ evolve_psi()

void module_rt::evolve_psi	(	const int	nband,
		const int	nlocal,
		const Parallel_Orbitals *	pv,
		hamilt::Hamilt< std::complex< double > > *	p_hamilt,
		std::complex< double > *	psi_k,
		std::complex< double > *	psi_k_laststep,
		std::complex< double > *	H_laststep,
		std::complex< double > *	S_laststep,
		double *	ekb,
		int	htype,
		int	propagator,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

compute H(t+dt/2) @input H_laststep, Htmp, print_matrix @output Htmp

compute U_operator @input Stmp, Htmp, print_matrix @output U_operator

apply U_operator to the wave function of the previous step for new wave function @input U_operator, psi_k_laststep, print_matrix @output psi_k

solve the propagation equation @input Stmp, Htmp, psi_k_laststep @output psi_k

normalize psi_k @input Stmp, psi_not_norm, psi_k, print_matrix @output psi_k

compute ekb @input Htmp, psi_k @output ekb

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◆ evolve_psi_tensor()

template<typename Device >

void module_rt::evolve_psi_tensor	(	const int	nband,
		const int	nlocal,
		const Parallel_Orbitals *	pv,
		hamilt::Hamilt< std::complex< double > > *	p_hamilt,
		ct::Tensor &	psi_k,
		ct::Tensor &	psi_k_laststep,
		ct::Tensor &	H_laststep,
		ct::Tensor &	S_laststep,
		ct::Tensor &	ekb,
		int	htype,
		int	propagator,
		std::ofstream &	ofs_running,
		const int	print_matrix,
		const bool	use_lapack
	)

compute H(t+dt/2) @input H_laststep, Htmp, print_matrix @output Htmp

compute U_operator @input Stmp, Htmp, print_matrix @output U_operator

apply U_operator to the wave function of the previous step for new wave function @input U_operator, psi_k_laststep, print_matrix @output psi_k

normalize psi_k @input Stmp, psi_not_norm, psi_k, print_matrix @output psi_k

compute ekb @input Htmp, psi_k @output ekb

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◆ evolve_psi_tensor< base_device::DEVICE_CPU >()

template void module_rt::evolve_psi_tensor< base_device::DEVICE_CPU >	(	const int	nband,
		const int	nlocal,
		const Parallel_Orbitals *	pv,
		hamilt::Hamilt< std::complex< double > > *	p_hamilt,
		ct::Tensor &	psi_k,
		ct::Tensor &	psi_k_laststep,
		ct::Tensor &	H_laststep,
		ct::Tensor &	S_laststep,
		ct::Tensor &	ekb,
		int	htype,
		int	propagator,
		std::ofstream &	ofs_running,
		const int	print_matrix,
		const bool	use_lapack
	)

◆ folding_HR_td()

template<typename TR >

void module_rt::folding_HR_td	(	const hamilt::HContainer< TR > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	ncol,
		const int	hk_type,
		const UnitCell *	ucell,
		const ModuleBase::Vector3< double > &	cart_At
	)

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◆ folding_HR_td< double >()

template void module_rt::folding_HR_td< double >	(	const hamilt::HContainer< double > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	ncol,
		const int	hk_type,
		const UnitCell *	ucell,
		const ModuleBase::Vector3< double > &	At
	)

◆ folding_HR_td< std::complex< double > >()

template void module_rt::folding_HR_td< std::complex< double > >	(	const hamilt::HContainer< std::complex< double > > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	ncol,
		const int	hk_type,
		const UnitCell *	ucell,
		const ModuleBase::Vector3< double > &	At
	)

◆ gatherPsi()

template<typename T >

void module_rt::gatherPsi	(	const int	myid,
		const int	root_proc,
		T *	psi_l,
		const Parallel_Orbitals &	para_orb,
		ModuleESolver::Matrix_g< T > &	psi_g
	)

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◆ globalIndex()

int module_rt::globalIndex	(	int	localindex,
		int	nblk,
		int	nprocs,
		int	myproc
	)

inline

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◆ half_Hmatrix()

void module_rt::half_Hmatrix	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		std::complex< double > *	Htmp,
		std::complex< double > *	Stmp,
		const std::complex< double > *	H_laststep,
		const std::complex< double > *	S_laststep,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

compute H(t+dt/2)

Parameters

[in]	pv	information of parallel
[in]	nband	number of bands
[in]	nlocal	number of orbitals
[in]	Htmp	H(t+dt)
[in]	H_laststep	H(t)
[in]	print_matirx	print internal matrix or not
[out]	Htmp	H(t+dt/2)

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◆ half_Hmatrix_tensor()

void module_rt::half_Hmatrix_tensor	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		ct::Tensor &	Htmp,
		ct::Tensor &	Stmp,
		const ct::Tensor &	H_laststep,
		const ct::Tensor &	S_laststep,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ half_Hmatrix_tensor_lapack()

template<typename Device >

void module_rt::half_Hmatrix_tensor_lapack	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		ct::Tensor &	Htmp,
		ct::Tensor &	Stmp,
		const ct::Tensor &	H_laststep,
		const ct::Tensor &	S_laststep,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ half_Hmatrix_tensor_lapack< base_device::DEVICE_CPU >()

template void module_rt::half_Hmatrix_tensor_lapack< base_device::DEVICE_CPU >	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		ct::Tensor &	Htmp,
		ct::Tensor &	Stmp,
		const ct::Tensor &	H_laststep,
		const ct::Tensor &	S_laststep,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

◆ init_value() [1/2]

template<typename T >

T module_rt::init_value ( typename std::enable_if< std::is_same< T, std::complex< float > >::value||std::is_same< T, std::complex< double > >::value >::type * = nullptr )

inline

◆ init_value() [2/2]

template<typename T >

T module_rt::init_value ( typename std::enable_if<!std::is_same< T, std::complex< float > >::value &&!std::is_same< T, std::complex< double > >::value >::type * = nullptr )

inline

◆ norm_psi()

void module_rt::norm_psi	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const std::complex< double > *	Stmp,
		std::complex< double > *	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

normalize the wave function

Parameters

[in]	pv	information of parallel
[in]	nband	number of bands
[in]	nlocal	number of orbitals
[in]	Stmp	overlap matrix
[in]	psi_k	psi of this step
[in]	print_matirx	print internal matrix or not
[out]	psi_k	psi of this step after normalization

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◆ norm_psi_tensor()

void module_rt::norm_psi_tensor	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Stmp,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ norm_psi_tensor_lapack()

template<typename Device >

void module_rt::norm_psi_tensor_lapack	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Stmp,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ norm_psi_tensor_lapack< base_device::DEVICE_CPU >()

template void module_rt::norm_psi_tensor_lapack< base_device::DEVICE_CPU >	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	Stmp,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

◆ Propagator::compute_propagator_cn2_tensor_lapack< base_device::DEVICE_CPU >()

template void module_rt::Propagator::compute_propagator_cn2_tensor_lapack< base_device::DEVICE_CPU >	(	const int	nlocal,
		const ct::Tensor &	Stmp,
		const ct::Tensor &	Htmp,
		ct::Tensor &	U_operator,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)		const

◆ Propagator::compute_propagator_tensor< base_device::DEVICE_CPU >()

template void module_rt::Propagator::compute_propagator_tensor< base_device::DEVICE_CPU >	(	const int	nlocal,
		const ct::Tensor &	Stmp,
		const ct::Tensor &	Htmp,
		const ct::Tensor &	H_laststep,
		ct::Tensor &	U_operator,
		std::ofstream &	ofs_running,
		const int	print_matrix,
		const bool	use_lapack
	)		const

◆ snap_psibeta_half_tddft()

void module_rt::snap_psibeta_half_tddft	(	const LCAO_Orbitals &	orb,
		const InfoNonlocal &	infoNL_,
		std::vector< std::vector< std::complex< double > > > &	nlm,
		const ModuleBase::Vector3< double > &	R1,
		const int &	T1,
		const int &	L1,
		const int &	m1,
		const int &	N1,
		const ModuleBase::Vector3< double > &	R0,
		const int &	T0,
		const ModuleBase::Vector3< double > &	A,
		const bool &	calc_r
	)

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◆ solve_propagation()

void module_rt::solve_propagation	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const double	dt,
		const std::complex< double > *	Stmp,
		const std::complex< double > *	Htmp,
		const std::complex< double > *	psi_k_laststep,
		std::complex< double > *	psi_k
	)

solve propagation equation A(t+dt) = B(t)

Parameters

[in]	pv	information of parallel
[in]	nband	number of bands
[in]	nlocal	number of orbitals
[in]	dt	time interval
[in]	Stmp	overlap matrix S(t+dt/2)
[in]	Htmp	H(t+dt/2)
[in]	psi_k_laststep	psi of last step
[out]	psi_k	psi of this step

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◆ upsi()

void module_rt::upsi	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const std::complex< double > *	U_operator,
		const std::complex< double > *	psi_k_laststep,
		std::complex< double > *	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

apply U_operator to the wave function of the previous step for new wave function

Parameters

[in]	pv	information of parallel
[in]	nband	number of bands
[in]	nlocal	number of orbitals
[in]	U_operator	operator of propagator
[in]	psi_k_laststep	psi of last step
[in]	print_matirx	print internal matrix or not
[out]	psi_k	psi of this step

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◆ upsi_tensor()

void module_rt::upsi_tensor	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	U_operator,
		const ct::Tensor &	psi_k_laststep,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ upsi_tensor_lapack()

template<typename Device >

void module_rt::upsi_tensor_lapack	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	U_operator,
		const ct::Tensor &	psi_k_laststep,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

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◆ upsi_tensor_lapack< base_device::DEVICE_CPU >()

template void module_rt::upsi_tensor_lapack< base_device::DEVICE_CPU >	(	const Parallel_Orbitals *	pv,
		const int	nband,
		const int	nlocal,
		const ct::Tensor &	U_operator,
		const ct::Tensor &	psi_k_laststep,
		ct::Tensor &	psi_k,
		std::ofstream &	ofs_running,
		const int	print_matrix
	)

Classes

Functions

Function Documentation

◆ compute_ekb()

◆ compute_ekb_tensor()

◆ compute_ekb_tensor_lapack()

◆ compute_ekb_tensor_lapack< base_device::DEVICE_CPU >()

◆ create_identity_matrix()

◆ distributePsi()

◆ evolve_psi()

◆ evolve_psi_tensor()

◆ evolve_psi_tensor< base_device::DEVICE_CPU >()

◆ folding_HR_td()

◆ folding_HR_td< double >()

◆ folding_HR_td< std::complex< double > >()

◆ gatherPsi()

◆ globalIndex()

◆ half_Hmatrix()

◆ half_Hmatrix_tensor()

◆ half_Hmatrix_tensor_lapack()

◆ half_Hmatrix_tensor_lapack< base_device::DEVICE_CPU >()

◆ init_value() [1/2]

◆ init_value() [2/2]

◆ norm_psi()

◆ norm_psi_tensor()

◆ norm_psi_tensor_lapack()

◆ norm_psi_tensor_lapack< base_device::DEVICE_CPU >()

◆ Propagator::compute_propagator_cn2_tensor_lapack< base_device::DEVICE_CPU >()

◆ Propagator::compute_propagator_tensor< base_device::DEVICE_CPU >()

◆ snap_psibeta_half_tddft()

◆ solve_propagation()

◆ upsi()

◆ upsi_tensor()

◆ upsi_tensor_lapack()

◆ upsi_tensor_lapack< base_device::DEVICE_CPU >()