madness::Znemo::potentials Struct Reference

Public Member Functions
	potentials (World &world, const std::size_t nmo)
void	transform (const Tensor< double_complex > &U)

Public Attributes
std::vector< complex_function_3d >	diamagnetic_mo
std::vector< complex_function_3d >	J_mo
std::vector< complex_function_3d >	K_mo
std::vector< complex_function_3d >	lz_commutator
std::vector< complex_function_3d >	lz_mo
std::vector< complex_function_3d >	spin_zeeman_mo
std::vector< complex_function_3d >	vnuc_mo
std::vector< complex_function_3d >	zeeman_R_comm

Constructor & Destructor Documentation

potentials()

madness::Znemo::potentials::potentials ( World & world, const std::size_t nmo )

inline

References diamagnetic_mo, J_mo, K_mo, lz_mo, spin_zeeman_mo, vnuc_mo, madness::NemoBase::world, zeeman_R_comm, and madness::zero_functions().

Member Function Documentation

transform()

void madness::Znemo::potentials::transform ( const Tensor< double_complex > & U )

inline

References diamagnetic_mo, J_mo, K_mo, lz_mo, spin_zeeman_mo, madness::transform(), vnuc_mo, madness::NemoBase::world, and zeeman_R_comm.

Referenced by madness::Znemo::canonicalize().

Member Data Documentation

diamagnetic_mo

std::vector<complex_function_3d> madness::Znemo::potentials::diamagnetic_mo

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

J_mo

std::vector<complex_function_3d> madness::Znemo::potentials::J_mo

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

K_mo

std::vector<complex_function_3d> madness::Znemo::potentials::K_mo

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

lz_commutator

std::vector<complex_function_3d> madness::Znemo::potentials::lz_commutator

Referenced by madness::Znemo::compute_energy(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), and madness::Znemo::iterate().

lz_mo

std::vector<complex_function_3d> madness::Znemo::potentials::lz_mo

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

spin_zeeman_mo

std::vector<complex_function_3d> madness::Znemo::potentials::spin_zeeman_mo

Referenced by potentials(), madness::Znemo::analyze(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

vnuc_mo

std::vector<complex_function_3d> madness::Znemo::potentials::vnuc_mo

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Zcis::compute_potentials(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

zeeman_R_comm

std::vector<complex_function_3d> madness::Znemo::potentials::zeeman_R_comm

Referenced by potentials(), madness::Znemo::compute_energy(), madness::Znemo::compute_potentials(), madness::Znemo::compute_vmat(), madness::Znemo::iterate(), and transform().

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

• znemo.h