#include <op_exx_pw.h>

Inheritance diagram for hamilt::OperatorEXXPW< T, Device >:

Collaboration diagram for hamilt::OperatorEXXPW< T, Device >:

Public Member Functions
	OperatorEXXPW (const int isk_in, const ModulePW::PW_Basis_K wfcpw_in, const ModulePW::PW_Basis rhopw_in, K_Vectors kv_in, const UnitCell *ucell)

template<typename T_in , typename Device_in = Device>
	OperatorEXXPW (const OperatorEXXPW< T_in, Device_in > *op_exx)

virtual	~OperatorEXXPW ()

virtual void	act (const int nbands, const int nbasis, const int npol, const T tmpsi_in, T tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const override

double	cal_exx_energy (psi::Psi< T, Device > *psi_) const

void	set_psi (psi::Psi< T, Device > &psi_in) const

void	set_wg (const ModuleBase::matrix *wg_in)

void	construct_ace () const

Public Member Functions inherited from hamilt::OperatorPW< T, Device >
virtual	~OperatorPW ()

Public Member Functions inherited from hamilt::Operator< T, Device >
	Operator ()

virtual	~Operator ()

virtual hpsi_info	hPsi (hpsi_info &input) const

virtual void	init (const int ik_in)

virtual void	add (Operator *next)

virtual int	get_ik () const

virtual void	act (const psi::Psi< T, Device > &psi_in, psi::Psi< T, Device > &psi_out, const int nbands) const

int	get_act_type () const

calculation_type	get_cal_type () const

Public Attributes
bool	first_iter = true

Public Attributes inherited from hamilt::OperatorPW< T, Device >
std::string	classname

Public Attributes inherited from hamilt::Operator< T, Device >
Operator *	next_op
	interface type 3: return a Psi-type HPsi

Static Public Attributes
static std::vector< Real >	fock_div = {}

static std::vector< Real >	erfc_div = {}

Private Types
using	Real = typename GetTypeReal< T >::type

using	ct_Device = typename ct::PsiToContainer< Device >::type

using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >

using	setmem_real_op = base_device::memory::set_memory_op< Real, Device >

using	setmem_real_cpu_op = base_device::memory::set_memory_op< Real, base_device::DEVICE_CPU >

using	resmem_complex_op = base_device::memory::resize_memory_op< T, Device >

using	delmem_complex_op = base_device::memory::delete_memory_op< T, Device >

using	syncmem_complex_op = base_device::memory::synchronize_memory_op< T, Device, Device >

using	resmem_real_op = base_device::memory::resize_memory_op< Real, Device >

using	delmem_real_op = base_device::memory::delete_memory_op< Real, Device >

using	gemm_complex_op = ModuleBase::gemm_op< T, Device >

using	axpy_complex_op = ModuleBase::axpy_op< T, Device >

using	vec_add_vec_complex_op = ModuleBase::vector_add_vector_op< T, Device >

using	dot_op = ModuleBase::dot_real_op< T, Device >

using	syncmem_complex_c2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >

using	syncmem_complex_d2c_op = base_device::memory::synchronize_memory_op< T, base_device::DEVICE_CPU, Device >

using	syncmem_real_c2d_op = base_device::memory::synchronize_memory_op< Real, Device, base_device::DEVICE_CPU >

using	syncmem_real_d2c_op = base_device::memory::synchronize_memory_op< Real, base_device::DEVICE_CPU, Device >

using	lapack_potrf = container::kernels::lapack_potrf< T, ct_Device >

using	lapack_trtri = container::kernels::lapack_trtri< T, ct_Device >

Private Member Functions
std::vector< int >	get_q_points (const int ik) const

const T *	get_pw (const int m, const int iq) const

void	multiply_potential (T *density_recip, int ik, int iq) const

void	act_op (const int nbands, const int nbasis, const int npol, const T tmpsi_in, T tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const

void	act_op_kpar (const int nbands, const int nbasis, const int npol, const T tmpsi_in, T tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const

void	act_op_ace (const int nbands, const int nbasis, const int npol, const T tmpsi_in, T tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const

double	cal_exx_energy_op (psi::Psi< T, Device > *psi_) const

double	cal_exx_energy_ace (psi::Psi< T, Device > *psi_) const

void	cal_density_recip (const T psi_nk_real, const T psi_mq_real, double omega) const

void	rho_recip2real (const T rho_recip, T rho_real, bool add=false, Real factor=1.0) const

void	cal_density_recip (const std::complex< double > psi_nk_real, const std::complex< double > psi_mq_real, double omega) const

void	cal_density_recip (const std::complex< float > psi_nk_real, const std::complex< float > psi_mq_real, double omega) const

void	rho_recip2real (const std::complex< double > rho_recip, std::complex< double > rho_real, bool add, double factor) const

void	rho_recip2real (const std::complex< float > rho_recip, std::complex< float > rho_real, bool add, float factor) const

Private Attributes
const int *	isk = nullptr

const ModulePW::PW_Basis_K *	wfcpw = nullptr

const ModulePW::PW_Basis *	rhopw = nullptr

ModulePW::PW_Basis *	rhopw_dev = nullptr

const UnitCell *	ucell = nullptr

Real	tpiba = 0

int	cnt = 0

bool	potential_got = false

K_Vectors *	kv = nullptr

psi::Psi< T, Device >	psi

const ModuleBase::matrix *	wg

T *	psi_nk_real = nullptr

T *	psi_mq_real = nullptr

T *	density_real = nullptr

T *	h_psi_real = nullptr

T *	density_recip = nullptr

T *	h_psi_recip = nullptr

Real *	pot = nullptr

T *	h_psi_ace = nullptr

T *	psi_h_psi_ace = nullptr

T *	L_ace = nullptr

std::vector< T * >	Xi_ace_k

std::map< int, std::vector< int > >	q_points

const ModuleBase::matrix *	p_wg

Device *	ctx = {}

base_device::DEVICE_CPU *	cpu_ctx = {}

base_device::AbacusDevice_t	device = {}

bool	gamma_extrapolation = true

Additional Inherited Members
Public Types inherited from hamilt::Operator< T, Device >
typedef std::tuple< const psi::Psi< T, Device > , const psi::Range, T >	hpsi_info

Protected Types inherited from hamilt::Operator< T, Device >
using	set_memory_op = base_device::memory::set_memory_op< T, Device >

Protected Member Functions inherited from hamilt::Operator< T, Device >
T *	get_hpsi (const hpsi_info &info) const

Protected Attributes inherited from hamilt::Operator< T, Device >
int	ik

int	act_type
	determine which act() interface would be called in hPsi()

bool	in_place

enum calculation_type	cal_type

Operator *	next_sub_op

bool	is_first_node

psi::Psi< T, Device > *	hpsi

Device *	ctx

Member Typedef Documentation

◆ axpy_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::axpy_complex_op = ModuleBase::axpy_op<T, Device>

private

◆ ct_Device

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::ct_Device = typename ct::PsiToContainer<Device>::type

private

◆ delmem_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::delmem_complex_op = base_device::memory::delete_memory_op<T, Device>

private

◆ delmem_real_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::delmem_real_op = base_device::memory::delete_memory_op<Real, Device>

private

◆ dot_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::dot_op = ModuleBase::dot_real_op<T, Device>

private

◆ gemm_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::gemm_complex_op = ModuleBase::gemm_op<T, Device>

private

◆ lapack_potrf

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::lapack_potrf = container::kernels::lapack_potrf<T, ct_Device>

private

◆ lapack_trtri

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::lapack_trtri = container::kernels::lapack_trtri<T, ct_Device>

private

◆ Real

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::Real = typename GetTypeReal<T>::type

private

◆ resmem_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::resmem_complex_op = base_device::memory::resize_memory_op<T, Device>

private

◆ resmem_real_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::resmem_real_op = base_device::memory::resize_memory_op<Real, Device>

private

◆ setmem_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::setmem_complex_op = base_device::memory::set_memory_op<T, Device>

private

◆ setmem_real_cpu_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::setmem_real_cpu_op = base_device::memory::set_memory_op<Real, base_device::DEVICE_CPU>

private

◆ setmem_real_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::setmem_real_op = base_device::memory::set_memory_op<Real, Device>

private

◆ syncmem_complex_c2d_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::syncmem_complex_c2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>

private

◆ syncmem_complex_d2c_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::syncmem_complex_d2c_op = base_device::memory::synchronize_memory_op<T, base_device::DEVICE_CPU, Device>

private

◆ syncmem_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::syncmem_complex_op = base_device::memory::synchronize_memory_op<T, Device, Device>

private

◆ syncmem_real_c2d_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::syncmem_real_c2d_op = base_device::memory::synchronize_memory_op<Real, Device, base_device::DEVICE_CPU>

private

◆ syncmem_real_d2c_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::syncmem_real_d2c_op = base_device::memory::synchronize_memory_op<Real, base_device::DEVICE_CPU, Device>

private

◆ vec_add_vec_complex_op

template<typename T , typename Device >

using hamilt::OperatorEXXPW< T, Device >::vec_add_vec_complex_op = ModuleBase::vector_add_vector_op<T, Device>

private

Constructor & Destructor Documentation

◆ OperatorEXXPW() [1/2]

template<typename T , typename Device >

hamilt::OperatorEXXPW< T, Device >::OperatorEXXPW	(	const int *	isk_in,
		const ModulePW::PW_Basis_K *	wfcpw_in,
		const ModulePW::PW_Basis *	rhopw_in,
		K_Vectors *	kv_in,
		const UnitCell *	ucell
	)

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◆ OperatorEXXPW() [2/2]

template<typename T , typename Device >

template<typename T_in , typename Device_in >

hamilt::OperatorEXXPW< T, Device >::OperatorEXXPW ( const OperatorEXXPW< T_in, Device_in > * op_exx )

explicit

◆ ~OperatorEXXPW()

template<typename T , typename Device >

hamilt::OperatorEXXPW< T, Device >::~OperatorEXXPW ( )

virtual

Member Function Documentation

◆ act()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::act	(	const int	nbands,
		const int	nbasis,
		const int	npol,
		const T *	tmpsi_in,
		T *	tmhpsi,
		const int	ngk_ik = `0`,
		const bool	is_first_node = `false`
	)		const

overridevirtual

do operation : |hpsi_choosed> = V|psi_choosed> V is the target operator act on choosed psi, the consequence should be added to choosed hpsi interface type 1: pointer-only (default)

Note: PW: nbasis = max_npw * npol, nbands = nband * npol, npol = npol. Strange but PAY ATTENTION!!!

Reimplemented from hamilt::Operator< T, Device >.

◆ act_op()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::act_op	(	const int	nbands,
		const int	nbasis,
		const int	npol,
		const T *	tmpsi_in,
		T *	tmhpsi,
		const int	ngk_ik = `0`,
		const bool	is_first_node = `false`
	)		const

private

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◆ act_op_ace()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::act_op_ace	(	const int	nbands,
		const int	nbasis,
		const int	npol,
		const T *	tmpsi_in,
		T *	tmhpsi,
		const int	ngk_ik = `0`,
		const bool	is_first_node = `false`
	)		const

private

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◆ act_op_kpar()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::act_op_kpar	(	const int	nbands,
		const int	nbasis,
		const int	npol,
		const T *	tmpsi_in,
		T *	tmhpsi,
		const int	ngk_ik = `0`,
		const bool	is_first_node = `false`
	)		const

private

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◆ cal_density_recip() [1/3]

void hamilt::OperatorEXXPW< std::complex< double >, base_device::DEVICE_CPU >::cal_density_recip	(	const std::complex< double > *	psi_nk_real,
		const std::complex< double > *	psi_mq_real,
		double	omega
	)		const

private

◆ cal_density_recip() [2/3]

void hamilt::OperatorEXXPW< std::complex< float >, base_device::DEVICE_CPU >::cal_density_recip	(	const std::complex< float > *	psi_nk_real,
		const std::complex< float > *	psi_mq_real,
		double	omega
	)		const

private

◆ cal_density_recip() [3/3]

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::cal_density_recip	(	const T *	psi_nk_real,
		const T *	psi_mq_real,
		double	omega
	)		const

private

◆ cal_exx_energy()

template<typename T , typename Device >

double hamilt::OperatorEXXPW< T, Device >::cal_exx_energy ( psi::Psi< T, Device > * psi_ ) const

◆ cal_exx_energy_ace()

template<typename T , typename Device >

double hamilt::OperatorEXXPW< T, Device >::cal_exx_energy_ace ( psi::Psi< T, Device > * psi_ ) const

private

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◆ cal_exx_energy_op()

template<typename T , typename Device >

double hamilt::OperatorEXXPW< T, Device >::cal_exx_energy_op ( psi::Psi< T, Device > * psi_ ) const

private

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◆ construct_ace()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::construct_ace ( ) const

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◆ get_pw()

template<typename T , typename Device >

const T * hamilt::OperatorEXXPW< T, Device >::get_pw	(	const int	m,
		const int	iq
	)		const

private

◆ get_q_points()

template<typename T , typename Device >

std::vector< int > hamilt::OperatorEXXPW< T, Device >::get_q_points ( const int ik ) const

private

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◆ multiply_potential()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::multiply_potential	(	T *	density_recip,
		int	ik,
		int	iq
	)		const

private

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◆ rho_recip2real() [1/3]

void hamilt::OperatorEXXPW< std::complex< double >, base_device::DEVICE_CPU >::rho_recip2real	(	const std::complex< double > *	rho_recip,
		std::complex< double > *	rho_real,
		bool	add,
		double	factor
	)		const

private

◆ rho_recip2real() [2/3]

void hamilt::OperatorEXXPW< std::complex< float >, base_device::DEVICE_CPU >::rho_recip2real	(	const std::complex< float > *	rho_recip,
		std::complex< float > *	rho_real,
		bool	add,
		float	factor
	)		const

private

◆ rho_recip2real() [3/3]

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::rho_recip2real	(	const T *	rho_recip,
		T *	rho_real,
		bool	add = `false`,
		Real	factor = `1.0`
	)		const

private

◆ set_psi()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::set_psi ( psi::Psi< T, Device > & psi_in ) const

inline

◆ set_wg()

template<typename T , typename Device >

void hamilt::OperatorEXXPW< T, Device >::set_wg ( const ModuleBase::matrix * wg_in )

inline

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Member Data Documentation

◆ cnt

template<typename T , typename Device >

int hamilt::OperatorEXXPW< T, Device >::cnt = 0

mutableprivate

◆ cpu_ctx

template<typename T , typename Device >

base_device::DEVICE_CPU* hamilt::OperatorEXXPW< T, Device >::cpu_ctx = {}

private

◆ ctx

template<typename T , typename Device >

Device* hamilt::OperatorEXXPW< T, Device >::ctx = {}

private

◆ density_real

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::density_real = nullptr

private

◆ density_recip

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::density_recip = nullptr

private

◆ device

template<typename T , typename Device >

base_device::AbacusDevice_t hamilt::OperatorEXXPW< T, Device >::device = {}

private

◆ erfc_div

template<typename T , typename Device >

std::vector< typename GetTypeReal< T >::type > hamilt::OperatorEXXPW< T, Device >::erfc_div = {}

static

◆ first_iter

template<typename T , typename Device >

bool hamilt::OperatorEXXPW< T, Device >::first_iter = true

◆ fock_div

template<typename T , typename Device >

std::vector< typename GetTypeReal< T >::type > hamilt::OperatorEXXPW< T, Device >::fock_div = {}

static

◆ gamma_extrapolation

template<typename T , typename Device >

bool hamilt::OperatorEXXPW< T, Device >::gamma_extrapolation = true

private

◆ h_psi_ace

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::h_psi_ace = nullptr

mutableprivate

◆ h_psi_real

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::h_psi_real = nullptr

private

◆ h_psi_recip

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::h_psi_recip = nullptr

private

◆ isk

template<typename T , typename Device >

const int* hamilt::OperatorEXXPW< T, Device >::isk = nullptr

private

◆ kv

template<typename T , typename Device >

K_Vectors* hamilt::OperatorEXXPW< T, Device >::kv = nullptr

private

◆ L_ace

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::L_ace = nullptr

mutableprivate

◆ p_wg

template<typename T , typename Device >

const ModuleBase::matrix* hamilt::OperatorEXXPW< T, Device >::p_wg

private

◆ pot

template<typename T , typename Device >

Real* hamilt::OperatorEXXPW< T, Device >::pot = nullptr

private

◆ potential_got

template<typename T , typename Device >

bool hamilt::OperatorEXXPW< T, Device >::potential_got = false

mutableprivate

◆ psi

template<typename T , typename Device >

psi::Psi<T, Device> hamilt::OperatorEXXPW< T, Device >::psi

mutableprivate

◆ psi_h_psi_ace

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::psi_h_psi_ace = nullptr

mutableprivate

◆ psi_mq_real

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::psi_mq_real = nullptr

private

◆ psi_nk_real

template<typename T , typename Device >

T* hamilt::OperatorEXXPW< T, Device >::psi_nk_real = nullptr

private

◆ q_points

template<typename T , typename Device >

std::map<int, std::vector<int> > hamilt::OperatorEXXPW< T, Device >::q_points

mutableprivate

◆ rhopw

template<typename T , typename Device >

const ModulePW::PW_Basis* hamilt::OperatorEXXPW< T, Device >::rhopw = nullptr

private

◆ rhopw_dev

template<typename T , typename Device >

ModulePW::PW_Basis* hamilt::OperatorEXXPW< T, Device >::rhopw_dev = nullptr

private

◆ tpiba

template<typename T , typename Device >

Real hamilt::OperatorEXXPW< T, Device >::tpiba = 0

private

◆ ucell

template<typename T , typename Device >

const UnitCell* hamilt::OperatorEXXPW< T, Device >::ucell = nullptr

private

◆ wfcpw

template<typename T , typename Device >

const ModulePW::PW_Basis_K* hamilt::OperatorEXXPW< T, Device >::wfcpw = nullptr

private

◆ wg

template<typename T , typename Device >

const ModuleBase::matrix* hamilt::OperatorEXXPW< T, Device >::wg

private

◆ Xi_ace_k

template<typename T , typename Device >

std::vector<T*> hamilt::OperatorEXXPW< T, Device >::Xi_ace_k

mutableprivate

The documentation for this class was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp

Public Member Functions

Public Attributes

Static Public Attributes

Private Types

Private Member Functions

Private Attributes

Additional Inherited Members

Member Typedef Documentation

◆ axpy_complex_op

◆ ct_Device

◆ delmem_complex_op

◆ delmem_real_op

◆ dot_op

◆ gemm_complex_op

◆ lapack_potrf

◆ lapack_trtri

◆ Real

◆ resmem_complex_op

◆ resmem_real_op

◆ setmem_complex_op

◆ setmem_real_cpu_op

◆ setmem_real_op

◆ syncmem_complex_c2d_op

◆ syncmem_complex_d2c_op

◆ syncmem_complex_op

◆ syncmem_real_c2d_op

◆ syncmem_real_d2c_op

◆ vec_add_vec_complex_op

Constructor & Destructor Documentation

◆ OperatorEXXPW() [1/2]

◆ OperatorEXXPW() [2/2]

◆ ~OperatorEXXPW()

Member Function Documentation

◆ act()

◆ act_op()

◆ act_op_ace()

◆ act_op_kpar()

◆ cal_density_recip() [1/3]

◆ cal_density_recip() [2/3]

◆ cal_density_recip() [3/3]

◆ cal_exx_energy()

◆ cal_exx_energy_ace()

◆ cal_exx_energy_op()

◆ construct_ace()

◆ get_pw()

◆ get_q_points()

◆ multiply_potential()

◆ rho_recip2real() [1/3]

◆ rho_recip2real() [2/3]

◆ rho_recip2real() [3/3]

◆ set_psi()

◆ set_wg()

Member Data Documentation

◆ cnt

◆ cpu_ctx

◆ ctx

◆ density_real

◆ density_recip

◆ device

◆ erfc_div

◆ first_iter

◆ fock_div

◆ gamma_extrapolation

◆ h_psi_ace

◆ h_psi_real

◆ h_psi_recip

◆ isk

◆ kv

◆ L_ace

◆ p_wg

◆ pot

◆ potential_got

◆ psi

◆ psi_h_psi_ace

◆ psi_mq_real

◆ psi_nk_real

◆ q_points

◆ rhopw

◆ rhopw_dev

◆ tpiba