MADNESS 0.10.1
Classes | Public Member Functions | Static Public Member Functions | Public Attributes | Protected Attributes | Friends | List of all members
madness::Znemo Class Reference

#include <znemo.h>

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Classes

struct  landau_wave_function
 following Doucot Pascier 2005 More...
 
struct  p_orbital
 
struct  potentials
 
struct  s_orbital
 
struct  timer
 

Public Member Functions

 Znemo (World &w, const commandlineparser &parser)
 
double analyze ()
 analyse the results only
 
void canonicalize (std::vector< complex_function_3d > &amo, std::vector< complex_function_3d > &vnemo, potentials &pot, XNonlinearSolver< std::vector< complex_function_3d >, double_complex, vector_function_allocator< double_complex, 3 > > &solver, Tensor< double_complex > fock, Tensor< double_complex > ovlp) const
 
std::vector< real_function_3d > compute_current_density (const std::vector< complex_function_3d > &alpha_mo, const std::vector< complex_function_3d > &beta_mo) const
 compute the current density
 
real_function_3d compute_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
 
double compute_energy (const std::vector< complex_function_3d > &amo, const potentials &apot, const std::vector< complex_function_3d > &bmo, const potentials &bpot, const bool do_print, const bool no_confinement) const
 
Tensor< double > compute_kinetic_momentum () const
 compute the expectation value of the kinetic momentum p
 
Tensor< double > compute_linear_moment () const
 compute the expectation value of the linear moment r
 
Tensor< double > compute_magnetic_potential_expectation (const std::vector< real_function_3d > &A) const
 compute the expectation value of the magnetic vector potential A
 
real_function_3d compute_nemo_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
 
real_function_3d compute_nemo_spin_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
 
potentials compute_potentials (const std::vector< complex_function_3d > &mo, const real_function_3d &density, const std::vector< complex_function_3d > &rhs) const
 compute the potential operators applied on the orbitals
 
std::vector< complex_function_3d > compute_residuals (const std::vector< complex_function_3d > &Vpsi, const std::vector< complex_function_3d > &psi, Tensor< double > &eps, const double levelshift=0.0) const
 
real_function_3d compute_spin_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
 
Tensor< double > compute_standard_gauge_shift (const Tensor< double > &p_exp) const
 compute the shift of the molecule such that the kinetic momentum vanishes
 
Tensor< double_complex > compute_vmat (const std::vector< complex_function_3d > &mo, const potentials &pot) const
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > custom_guess () const
 
void do_step_restriction (const std::vector< complex_function_3d > &mo, std::vector< complex_function_3d > &mo_new) const
 
const CalculationParameters & get_cparam () const
 
void get_initial_orbitals ()
 get initial orbitals from guesses
 
Tensor< double > gradient ()
 
Tensor< double > gradient (const Tensor< double > &x) override
 Should return the derivative of the function.
 
bool have_beta () const
 are there explicit beta orbitals
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > hcore_guess () const
 hcore guess including the magnetic field
 
void invalidate_factors_and_potentials () override
 
void iterate ()
 
std::vector< complex_function_3d > make_bra (const std::vector< complex_function_3d > &mo) const
 
const Molecule & molecule () const
 
Molecule & molecule () override
 return the molecule of the target
 
std::string name () const override
 
bool need_recompute_factors_and_potentials (const double thresh) const override
 
std::vector< complex_function_3d > normalize (const std::vector< complex_function_3d > &mo) const
 
std::vector< complex_function_3d > orthonormalize (const std::vector< complex_function_3d > &mo) const
 
void output_calc_info_schema (const double &energy) const
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > read_complex_guess () const
 read the guess orbitals from a previous nemo or moldft calculation
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > read_explicit_guess_functions () const
 read a list of functions for the guess
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > read_real_guess () const
 read the guess orbitals from a previous nemo or moldft calculation
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > read_reference () const
 read orbitals from a znemo calculation
 
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > read_restartaodata () const
 read guess as projection of the orbitals onto an AO basis set (for geometry optimization)
 
void recompute_factors_and_potentials (const double thresh)
 adapt the thresholds consistently to a common value
 
template<typename solverT >
void rotate_subspace (const Tensor< double_complex > &U, solverT &solver) const
 rotate the KAIN subspace (cf. SCF.cc)
 
void save_orbitals () const
 
void save_orbitals (std::string suffix) const
 
bool selftest () override
 
bool test () const
 
void test_compute_current_density () const
 
void test_landau_wave_function ()
 
bool test_U_potentials () const
 test the identity <F| f (T + Vdia ) f |F> = <F|f^2 (T + Udia) |F>
 
double value ()
 compute the molecular energy
 
double value (const Tensor< double > &x) override
 compute the molecular energy
 
- Public Member Functions inherited from madness::NemoBase
 NemoBase (World &w)
 
virtual ~NemoBase ()
 
bool check_convergence (const std::vector< double > energies, const std::vector< double > oldenergies, const double bsh_norm, const double delta_density, const CalculationParameters &param, const double econv, const double dconv) const
 
template<typename T , std::size_t NDIM>
Function< typename Tensor< T >::scalar_type, NDIM > compute_density (const std::vector< Function< T, NDIM > > nemo) const
 
Tensor< double > compute_gradient (const real_function_3d &rhonemo, const Molecule &molecule) const
 compute the nuclear gradients
 
template<typename T , std::size_t NDIM>
double compute_kinetic_energy (const std::vector< Function< T, NDIM > > &nemo) const
 compute kinetic energy as square of the "analytical" expectation value
 
template<typename T , std::size_t NDIM>
double compute_kinetic_energy1 (const std::vector< Function< T, NDIM > > &nemo) const
 compute kinetic energy as square of the "analytical" derivative of the orbitals
 
template<typename T , std::size_t NDIM>
double compute_kinetic_energy1a (const std::vector< Function< T, NDIM > > &nemo) const
 compute kinetic energy as square of the "analytical" derivative of the orbitals
 
template<typename T , std::size_t NDIM>
double compute_kinetic_energy2 (const std::vector< Function< T, NDIM > > &nemo) const
 compute kinetic energy as direct derivative of the orbitals (probably imprecise)
 
void construct_nuclear_correlation_factor (const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > ncf_parameter)
 
std::shared_ptr< NuclearCorrelationFactor > get_ncf_ptr () const
 create an instance of the derived object based on the input parameters
 
virtual std::shared_ptr< Fock< double, 3 > > make_fock_operator () const
 
template<typename T , std::size_t NDIM>
void orthonormalize (std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >(), const double trantol=FunctionDefaults< NDIM >::get_thresh() *0.01) const
 orthonormalize the vectors
 
- Public Member Functions inherited from madness::OptimizationTargetInterface
virtual ~OptimizationTargetInterface ()
 
virtual bool provides_gradient () const
 Override this to return true if the derivative is implemented.
 
double test_gradient (Tensor< double > &x, double value_precision, bool doprint=true)
 Numerical test of the derivative ... optionally prints to stdout, returns max abs error.
 
virtual void value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient)
 Reimplement if more efficient to evaluate both value and gradient in one call.
 

Static Public Member Functions

static std::vector< real_function_3d > compute_magnetic_vector_potential (World &world, const coord_3d &Bvec)
 compute the magnetic vector potential A
 
static void help ()
 
static void print_parameters ()
 
- Static Public Member Functions inherited from madness::NemoBase
template<typename T , std::size_t NDIM>
static void normalize (std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >())
 normalize the nemos
 
template<typename T >
static Tensor< T > Q2 (const Tensor< T > &s)
 

Public Attributes

std::vector< complex_function_3d > amo
 the molecular orbitals – alpha
 
std::vector< complex_function_3d > bmo
 
- Public Attributes inherited from madness::NemoBase
std::shared_ptr< NuclearCorrelationFactor > ncf
 the nuclear correlation factor
 
real_function_3d R
 the nuclear correlation factor
 
real_function_3d R_square
 the square of the nuclear correlation factor
 
World & world
 

Protected Attributes

Tensor< double > aeps
 the orbital energies
 
AtomicBasisSet aobasis
 
coord_3d B
 the magnetic field B=rot(A)
 
Tensor< double > beps
 
std::shared_ptr< real_convolution_3d > coulop
 
Nemo::NemoCalculationParameters cparam
 standard calculation parameters
 
std::shared_ptr< Diamagnetic_potential_factor > diafac
 
Molecule mol
 
Nemo_complex_Parameters param
 
std::shared_ptr< PotentialManager > potentialmanager
 nuclear potential
 
printleveler print_info =printleveler(2)
 
std::vector< real_function_3d > rvec
 the linear moments r={x,y,z}
 
real_function_3d sbox
 the spherical damping box
 

Friends

class Zcis
 

Constructor & Destructor Documentation

◆ Znemo()

madness::Znemo::Znemo ( World &  w,
const commandlineparser &  parser 
)

References madness::CalculationParameters::aobasis(), aobasis, madness::CoulombOperatorPtr(), coulop, cparam, madness::CalculationParameters::econv(), madness::CalculationParameters::k(), madness::CalculationParameters::L(), madness::CalculationParameters::lo(), mol, param, madness::Nemo_complex_Parameters::physical_B(), madness::Molecule::print(), madness::QCCalculationParametersBase::print(), print_info, madness::printleveler::print_setup(), madness::Nemo_complex_Parameters::printlevel(), madness::World::rank(), madness::AtomicBasisSet::read_file(), madness::CalculationParameters::read_input_and_commandline_options(), rvec, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::QCCalculationParametersBase::set_derived_value(), madness::Nemo_complex_Parameters::set_derived_values(), madness::CalculationParameters::set_derived_values(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), and madness::NemoBase::world.

Member Function Documentation

◆ analyze()

double madness::Znemo::analyze ( )

analyse the results only

Returns
the energy

References aeps, amo, madness::SCF::analyze_vectors(), aobasis, beps, bmo, compute_current_density(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_magnetic_potential_expectation(), compute_magnetic_vector_potential(), compute_potentials(), compute_spin_density(), compute_standard_gauge_shift(), cparam, madness::QCPropertyInterface::density(), madness::CalculationParameters::econv(), energy, have_beta(), madness::imag(), madness::inner(), mol, molecule(), need_recompute_factors_and_potentials(), madness::print(), madness::CalculationParameters::print_level(), madness::SCF::project_ao_basis_only(), madness::World::rank(), madness::real(), recompute_factors_and_potentials(), madness::save(), save_orbitals(), madness::scale(), madness::World::size(), madness::Znemo::potentials::spin_zeeman_mo, madness::QCPropertyInterface::spindensity(), v, and madness::NemoBase::world.

Referenced by value().

◆ canonicalize()

void madness::Znemo::canonicalize ( std::vector< complex_function_3d > &  amo,
std::vector< complex_function_3d > &  vnemo,
potentials &  pot,
XNonlinearSolver< std::vector< complex_function_3d >, double_complex, vector_function_allocator< double_complex, 3 > > &  solver,
Tensor< double_complex >  fock,
Tensor< double_complex >  ovlp 
) const

References madness::_(), amo, madness::real(), rotate_subspace(), madness::Tensor< T >::scale(), madness::sygv(), madness::Znemo::potentials::transform(), madness::transform(), and madness::NemoBase::world.

Referenced by iterate().

◆ compute_current_density()

std::vector< real_function_3d > madness::Znemo::compute_current_density ( const std::vector< complex_function_3d > &  alpha_mo,
const std::vector< complex_function_3d > &  beta_mo 
) const

compute the current density

following Lazzeretti, J. Mol. Struct, 313 (1994)

see also the first three terms of Eq. (47) of Hodge, Am. J. Phys., 82 (2014)

References madness::abs_square(), compute_magnetic_vector_potential(), madness::conj(), madness::QCPropertyInterface::density(), madness::div(), madness::dot(), madness::grad(), madness::imag(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::NemoBase::R_square, rot, madness::save(), madness::truncate(), and madness::NemoBase::world.

Referenced by analyze(), and test_compute_current_density().

◆ compute_density()

real_function_3d madness::Znemo::compute_density ( const std::vector< complex_function_3d > &  amo,
const std::vector< complex_function_3d > &  bmo 
) const

References amo, bmo, compute_nemo_density(), diafac, madness::NemoBase::R_square, and madness::Function< T, NDIM >::truncate().

Referenced by analyze(), compute_energy(), and iterate().

◆ compute_energy()

double madness::Znemo::compute_energy ( const std::vector< complex_function_3d > &  amo,
const potentials &  apot,
const std::vector< complex_function_3d > &  bmo,
const potentials &  bpot,
const bool  do_print,
const bool  no_confinement 
) const

References amo, madness::apply(), axis, bmo, compute_density(), cparam, madness::QCPropertyInterface::density(), diafac, madness::Znemo::potentials::diamagnetic_mo, madness::Znemo::timer::end(), energy, madness::imag(), madness::inner(), madness::Znemo::potentials::J_mo, madness::Znemo::potentials::K_mo, madness::Znemo::potentials::lz_commutator, madness::Znemo::potentials::lz_mo, MADNESS_EXCEPTION, make_bra(), mol, nuclear_potential(), madness::Molecule::nuclear_repulsion_energy(), madness::print(), print_info, madness::printleveler::print_timings(), madness::World::rank(), madness::real(), madness::CalculationParameters::spin_restricted(), madness::Znemo::potentials::spin_zeeman_mo, madness::Znemo::potentials::vnuc_mo, madness::NemoBase::world, and madness::Znemo::potentials::zeeman_R_comm.

Referenced by analyze(), and iterate().

◆ compute_kinetic_momentum()

Tensor< double > madness::Znemo::compute_kinetic_momentum ( ) const
inline

compute the expectation value of the kinetic momentum p

References amo, bmo, madness::grad(), madness::imag(), madness::inner(), and madness::NemoBase::world.

Referenced by analyze().

◆ compute_linear_moment()

Tensor< double > madness::Znemo::compute_linear_moment ( ) const
inline

compute the expectation value of the linear moment r

References amo, bmo, madness::inner(), madness::real(), and madness::NemoBase::world.

◆ compute_magnetic_potential_expectation()

Tensor< double > madness::Znemo::compute_magnetic_potential_expectation ( const std::vector< real_function_3d > &  A) const
inline

compute the expectation value of the magnetic vector potential A

References amo, bmo, madness::inner(), madness::real(), and madness::NemoBase::world.

Referenced by analyze().

◆ compute_magnetic_vector_potential()

static std::vector< real_function_3d > madness::Znemo::compute_magnetic_vector_potential ( World &  world,
const coord_3d &  Bvec 
)
inlinestatic

compute the magnetic vector potential A

References madness::NemoBase::world.

Referenced by analyze(), and compute_current_density().

◆ compute_nemo_density()

real_function_3d madness::Znemo::compute_nemo_density ( const std::vector< complex_function_3d > &  amo,
const std::vector< complex_function_3d > &  bmo 
) const
inline

References amo, bmo, madness::NemoBase::compute_density(), cparam, madness::QCPropertyInterface::density(), have_beta(), madness::Function< T, NDIM >::scale(), and madness::CalculationParameters::spin_restricted().

Referenced by compute_density(), and gradient().

◆ compute_nemo_spin_density()

real_function_3d madness::Znemo::compute_nemo_spin_density ( const std::vector< complex_function_3d > &  amo,
const std::vector< complex_function_3d > &  bmo 
) const
inline

References amo, bmo, madness::NemoBase::compute_density(), cparam, madness::QCPropertyInterface::density(), have_beta(), madness::CalculationParameters::spin_restricted(), and madness::NemoBase::world.

Referenced by compute_spin_density().

◆ compute_potentials()

Znemo::potentials madness::Znemo::compute_potentials ( const std::vector< complex_function_3d > &  mo,
const real_function_3d &  density,
const std::vector< complex_function_3d > &  rhs 
) const

compute the potential operators applied on the orbitals

References madness::conj(), cparam, madness::QCPropertyInterface::density(), diafac, madness::Znemo::potentials::diamagnetic_mo, madness::Znemo::timer::end(), madness::Znemo::potentials::J_mo, K(), madness::Znemo::potentials::K_mo, madness::CalculationParameters::lo(), madness::Znemo::potentials::lz_commutator, madness::Znemo::potentials::lz_mo, MADNESS_ASSERT, make_bra(), print_info, madness::printleveler::print_timings(), rvec, madness::World::size(), madness::Znemo::potentials::spin_zeeman_mo, madness::truncate(), madness::Znemo::potentials::vnuc_mo, madness::NemoBase::world, and madness::Znemo::potentials::zeeman_R_comm.

Referenced by analyze(), and iterate().

◆ compute_residuals()

std::vector< complex_function_3d > madness::Znemo::compute_residuals ( const std::vector< complex_function_3d > &  Vpsi,
const std::vector< complex_function_3d > &  psi,
Tensor< double > &  eps,
const double  levelshift = 0.0 
) const

References madness::apply(), madness::BSHOperatorPtr3D(), cparam, madness::Znemo::timer::end(), madness::inner(), madness::CalculationParameters::lo(), make_bra(), madness::print(), madness::printleveler::print_convergence(), print_info, madness::printleveler::print_timings(), psi(), madness::World::rank(), madness::real(), madness::BaseTensor::size(), madness::truncate(), and madness::NemoBase::world.

Referenced by iterate().

◆ compute_spin_density()

real_function_3d madness::Znemo::compute_spin_density ( const std::vector< complex_function_3d > &  amo,
const std::vector< complex_function_3d > &  bmo 
) const

References amo, bmo, compute_nemo_spin_density(), diafac, madness::NemoBase::R_square, and madness::Function< T, NDIM >::truncate().

Referenced by analyze().

◆ compute_standard_gauge_shift()

Tensor< double > madness::Znemo::compute_standard_gauge_shift ( const Tensor< double > &  p_exp) const
inline

compute the shift of the molecule such that the kinetic momentum vanishes

References amo, bmo, param, and madness::Nemo_complex_Parameters::physical_B().

Referenced by analyze().

◆ compute_vmat()

Tensor< double_complex > madness::Znemo::compute_vmat ( const std::vector< complex_function_3d > &  mo,
const potentials &  pot 
) const

References madness::Znemo::potentials::diamagnetic_mo, madness::Znemo::potentials::J_mo, madness::Znemo::potentials::K_mo, madness::Znemo::potentials::lz_commutator, madness::Znemo::potentials::lz_mo, make_bra(), madness::matrix_inner(), madness::Znemo::potentials::spin_zeeman_mo, madness::truncate(), madness::Znemo::potentials::vnuc_mo, madness::NemoBase::world, and madness::Znemo::potentials::zeeman_R_comm.

Referenced by iterate().

◆ custom_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::custom_guess ( ) const

References cparam, madness::g, madness::Molecule::get_atoms(), madness::Nemo_complex_Parameters::guess(), guess(), madness::inner(), MADNESS_ASSERT, molecule(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), norm(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::set_mos(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ do_step_restriction()

void madness::Znemo::do_step_restriction ( const std::vector< complex_function_3d > &  mo,
std::vector< complex_function_3d > &  mo_new 
) const

References cparam, madness::WorldGopInterface::fence(), madness::World::gop, madness::CalculationParameters::maxrotn(), madness::norm2s(), madness::printleveler::print_convergence(), print_info, PROFILE_MEMBER_FUNC, madness::World::rank(), madness::sub(), and madness::NemoBase::world.

Referenced by iterate().

◆ get_cparam()

const CalculationParameters & madness::Znemo::get_cparam ( ) const
inline

References cparam.

◆ get_initial_orbitals()

void madness::Znemo::get_initial_orbitals ( )

get initial orbitals from guesses

References aeps, amo, beps, bmo, cparam, custom_guess(), madness::Nemo_complex_Parameters::guess(), madness::Nemo_complex_Parameters::guess_functions(), hcore_guess(), MADNESS_EXCEPTION, madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), orthonormalize(), param, madness::print(), read_explicit_guess_functions(), read_real_guess(), read_reference(), read_restartaodata(), madness::set_thresh(), and madness::NemoBase::world.

Referenced by value().

◆ gradient() [1/2]

Tensor< double > madness::Znemo::gradient ( )
inline

References madness::Molecule::get_all_coords(), gradient(), and mol.

Referenced by gradient().

◆ gradient() [2/2]

Tensor< double > madness::Znemo::gradient ( const Tensor< double > &  x)
overridevirtual

Should return the derivative of the function.

Reimplemented from madness::OptimizationTargetInterface.

References amo, bmo, madness::NemoBase::compute_gradient(), compute_nemo_density(), madness::Nemo_complex_Parameters::explicit_B(), madness::Molecule::get_atom(), madness::grad(), MADNESS_ASSERT, mol, madness::Molecule::natom(), param, madness::print(), madness::World::rank(), madness::NemoBase::world, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

◆ have_beta()

bool madness::Znemo::have_beta ( ) const
inline

are there explicit beta orbitals

References cparam, madness::CalculationParameters::nbeta(), and madness::CalculationParameters::spin_restricted().

Referenced by analyze(), compute_nemo_density(), compute_nemo_spin_density(), and iterate().

◆ hcore_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::hcore_guess ( ) const

hcore guess including the magnetic field

References madness::_(), amo, aobasis, bmo, c, madness::conj(), madness::conj_transpose(), cparam, diafac, e(), madness::f, madness::CalculationParameters::have_beta(), madness::matrix_inner(), mol, madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), madness::Function< T, NDIM >::norm2(), normalize(), param, madness::Nemo_complex_Parameters::physical_B(), potential(), potentialmanager, madness::print(), madness::SCF::project_ao_basis_only(), madness::sygvp(), T(), madness::transform(), madness::truncate(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ help()

static void madness::Znemo::help ( )
inlinestatic

References madness::print(), and madness::print_header2().

Referenced by main().

◆ invalidate_factors_and_potentials()

void madness::Znemo::invalidate_factors_and_potentials ( )
overridevirtual

Reimplemented from madness::NemoBase.

References diafac, madness::NemoBase::invalidate_factors_and_potentials(), and potentialmanager.

Referenced by value().

◆ iterate()

void madness::Znemo::iterate ( )

References std::abs(), aeps, amo, beps, bmo, canonicalize(), compute_density(), compute_energy(), compute_potentials(), compute_residuals(), compute_vmat(), cparam, madness::CalculationParameters::dconv(), madness::QCPropertyInterface::density(), madness::Znemo::potentials::diamagnetic_mo, madness::BaseTensor::dim(), do_step_restriction(), madness::CalculationParameters::econv(), energy, madness::FunctionDefaults< NDIM >::get_thresh(), have_beta(), madness::inner(), madness::Znemo::potentials::J_mo, madness::Znemo::potentials::K_mo, madness::Znemo::potentials::lz_commutator, madness::Znemo::potentials::lz_mo, make_bra(), madness::matrix_inner(), maxiter, madness::CalculationParameters::maxiter(), madness::CalculationParameters::maxsub(), orthonormalize(), param, madness::Nemo_complex_Parameters::physical_B(), madness::print(), madness::printleveler::print_convergence(), madness::printleveler::print_energies(), print_info, madness::Nemo_complex_Parameters::printlevel(), madness::World::rank(), madness::real(), save_orbitals(), sbox, madness::scale(), madness::Nemo_complex_Parameters::shift(), madness::World::size(), madness::Znemo::potentials::spin_zeeman_mo, madness::Tensor< T >::sumsq(), T(), thresh, madness::truncate(), madness::Znemo::potentials::vnuc_mo, madness::wall_time(), madness::NemoBase::world, and madness::Znemo::potentials::zeeman_R_comm.

Referenced by value().

◆ make_bra()

std::vector< complex_function_3d > madness::Znemo::make_bra ( const std::vector< complex_function_3d > &  mo) const

References diafac, madness::NemoBase::R_square, and madness::truncate().

Referenced by compute_energy(), compute_potentials(), compute_residuals(), compute_vmat(), and iterate().

◆ molecule() [1/2]

const Molecule & madness::Znemo::molecule ( ) const
inline

References mol.

◆ molecule() [2/2]

Molecule & madness::Znemo::molecule ( )
inlineoverridevirtual

return the molecule of the target

Reimplemented from madness::MolecularOptimizationTargetInterface.

References mol.

Referenced by analyze(), custom_guess(), read_complex_guess(), read_real_guess(), and recompute_factors_and_potentials().

◆ name()

std::string madness::Znemo::name ( ) const
inlineoverridevirtual

Implements madness::QCPropertyInterface.

Referenced by read_reference(), and save_orbitals().

◆ need_recompute_factors_and_potentials()

bool madness::Znemo::need_recompute_factors_and_potentials ( const double  thresh) const
overridevirtual

Reimplemented from madness::NemoBase.

References diafac, madness::NemoBase::need_recompute_factors_and_potentials(), potentialmanager, and thresh.

Referenced by analyze(), and value().

◆ normalize()

std::vector< complex_function_3d > madness::Znemo::normalize ( const std::vector< complex_function_3d > &  mo) const

References madness::copy(), diafac, madness::NemoBase::normalize(), madness::NemoBase::R, and madness::NemoBase::world.

Referenced by hcore_guess().

◆ orthonormalize()

std::vector< complex_function_3d > madness::Znemo::orthonormalize ( const std::vector< complex_function_3d > &  mo) const

References madness::copy(), diafac, madness::NemoBase::orthonormalize(), madness::NemoBase::R, and madness::NemoBase::world.

Referenced by get_initial_orbitals(), and iterate().

◆ output_calc_info_schema()

void madness::Znemo::output_calc_info_schema ( const double &  energy) const

References aeps, B, beps, cparam, energy, and madness::CalculationParameters::prefix().

Referenced by value().

◆ print_parameters()

static void madness::Znemo::print_parameters ( )
inlinestatic

References param, madness::QCCalculationParametersBase::print(), madness::print(), and madness::Molecule::print_parameters().

Referenced by main().

◆ read_complex_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_complex_guess ( ) const

read the guess orbitals from a previous nemo or moldft calculation

References cparam, molecule(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), and madness::NemoBase::world.

◆ read_explicit_guess_functions()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_explicit_guess_functions ( ) const

read a list of functions for the guess

References cparam, madness::filename, madness::Nemo_complex_Parameters::guess_functions(), madness::load(), MADNESS_EXCEPTION, madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::set_mos(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_real_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_real_guess ( ) const

read the guess orbitals from a previous nemo or moldft calculation

References amo, bmo, cparam, diafac, madness::Nemo_complex_Parameters::explicit_B(), madness::FunctionDefaults< NDIM >::get_k(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::CalculationParameters::have_beta(), k1, k2, MADNESS_CHECK_THROW, molecule(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), madness::CalculationParameters::nmo_beta(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::truncate(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_reference()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_reference ( ) const

read orbitals from a znemo calculation

read a list of functions for the guess

References a, aeps, beps, name(), madness::print(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_restartaodata()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_restartaodata ( ) const

read guess as projection of the orbitals onto an AO basis set (for geometry optimization)

read a list of functions for the guess

References cparam, madness::CalculationParameters::have_beta(), mol, madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ recompute_factors_and_potentials()

void madness::Znemo::recompute_factors_and_potentials ( const double  thresh)

adapt the thresholds consistently to a common value

References madness::Nemo_complex_Parameters::box(), madness::NemoBase::construct_nuclear_correlation_factor(), madness::CoulombOperatorPtr(), coulop, cparam, diafac, madness::CalculationParameters::econv(), madness::Nemo_complex_Parameters::explicit_B(), madness::Molecule::get_all_coords_vec(), madness::CalculationParameters::lo(), MADNESS_EXCEPTION, mol, molecule(), madness::Nemo::NemoCalculationParameters::ncf(), madness::Molecule::GeometryParameters::no_orient(), madness::NuclearCorrelationFactor::None, param, madness::Molecule::parameters, potentialmanager, madness::print(), sbox, and madness::NemoBase::world.

Referenced by analyze(), test_landau_wave_function(), and value().

◆ rotate_subspace()

template<typename solverT >
void madness::Znemo::rotate_subspace ( const Tensor< double_complex > &  U,
solverT &  solver 
) const
inline

rotate the KAIN subspace (cf. SCF.cc)

References madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::transform(), v, and madness::NemoBase::world.

Referenced by canonicalize().

◆ save_orbitals() [1/2]

void madness::Znemo::save_orbitals ( ) const
inline

References a, aeps, amo, aobasis, beps, bmo, mol, name(), madness::print(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), madness::MolecularOrbitals< T, NDIM >::update_mos_and_eps(), and madness::NemoBase::world.

Referenced by analyze(), iterate(), and value().

◆ save_orbitals() [2/2]

void madness::Znemo::save_orbitals ( std::string  suffix) const

References madness::abs(), amo, bmo, diafac, madness::imag(), madness::real(), madness::save(), and madness::stringify().

◆ selftest()

bool madness::Znemo::selftest ( )
inlineoverridevirtual

Implements madness::QCPropertyInterface.

◆ test()

bool madness::Znemo::test ( ) const

References diafac, madness::print(), and test_U_potentials().

◆ test_compute_current_density()

void madness::Znemo::test_compute_current_density ( ) const

References amo, compute_current_density(), madness::inner(), norm(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::save(), madness::Function< T, NDIM >::scale(), and madness::NemoBase::world.

◆ test_landau_wave_function()

void madness::Znemo::test_landau_wave_function ( )

References cparam, diafac, madness::CalculationParameters::econv(), madness::f, madness::inner(), m, MADNESS_EXCEPTION, madness::Function< T, NDIM >::norm2(), param, madness::Nemo_complex_Parameters::physical_B(), madness::print(), recompute_factors_and_potentials(), T(), and madness::NemoBase::world.

◆ test_U_potentials()

bool madness::Znemo::test_U_potentials ( ) const

test the identity <F| f (T + Vdia ) f |F> = <F|f^2 (T + Udia) |F>

References std::abs(), diafac, madness::test_output::end(), madness::error(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::test_output::logger, T(), thresh, and madness::NemoBase::world.

Referenced by test().

◆ value() [1/2]

double madness::Znemo::value ( )
inline

compute the molecular energy

References madness::Molecule::get_all_coords(), mol, and value().

Referenced by value().

◆ value() [2/2]

double madness::Znemo::value ( const Tensor< double > &  x)
overridevirtual

compute the molecular energy

Implements madness::OptimizationTargetInterface.

References analyze(), cparam, madness::CalculationParameters::econv(), energy, madness::Molecule::get_all_coords(), get_initial_orbitals(), invalidate_factors_and_potentials(), iterate(), mol, madness::Molecule::natom(), need_recompute_factors_and_potentials(), output_calc_info_schema(), recompute_factors_and_potentials(), madness::Tensor< T >::reshape(), save_orbitals(), and madness::Molecule::set_all_coords().

Friends And Related Symbol Documentation

◆ Zcis

friend class Zcis
friend

Member Data Documentation

◆ aeps

Tensor<double> madness::Znemo::aeps
protected

the orbital energies

Referenced by analyze(), get_initial_orbitals(), iterate(), output_calc_info_schema(), read_reference(), and save_orbitals().

◆ amo

std::vector<complex_function_3d> madness::Znemo::amo

the molecular orbitals – alpha

Referenced by analyze(), canonicalize(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_linear_moment(), compute_magnetic_potential_expectation(), compute_nemo_density(), compute_nemo_spin_density(), compute_spin_density(), compute_standard_gauge_shift(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), read_real_guess(), save_orbitals(), save_orbitals(), and test_compute_current_density().

◆ aobasis

AtomicBasisSet madness::Znemo::aobasis
protected

Referenced by Znemo(), analyze(), hcore_guess(), and save_orbitals().

◆ B

coord_3d madness::Znemo::B
protected

the magnetic field B=rot(A)

Referenced by output_calc_info_schema().

◆ beps

Tensor<double> madness::Znemo::beps
protected

Referenced by analyze(), get_initial_orbitals(), iterate(), output_calc_info_schema(), read_reference(), and save_orbitals().

◆ bmo

std::vector<complex_function_3d> madness::Znemo::bmo

Referenced by analyze(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_linear_moment(), compute_magnetic_potential_expectation(), compute_nemo_density(), compute_nemo_spin_density(), compute_spin_density(), compute_standard_gauge_shift(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), read_real_guess(), save_orbitals(), and save_orbitals().

◆ coulop

std::shared_ptr<real_convolution_3d> madness::Znemo::coulop
protected

Referenced by Znemo(), and recompute_factors_and_potentials().

◆ cparam

Nemo::NemoCalculationParameters madness::Znemo::cparam
protected

standard calculation parameters

Referenced by Znemo(), analyze(), compute_energy(), compute_nemo_density(), compute_nemo_spin_density(), compute_potentials(), compute_residuals(), custom_guess(), do_step_restriction(), get_cparam(), get_initial_orbitals(), have_beta(), hcore_guess(), iterate(), output_calc_info_schema(), read_complex_guess(), read_explicit_guess_functions(), read_real_guess(), read_restartaodata(), recompute_factors_and_potentials(), test_landau_wave_function(), and value().

◆ diafac

std::shared_ptr<Diamagnetic_potential_factor> madness::Znemo::diafac
protected

Referenced by compute_density(), compute_energy(), compute_potentials(), compute_spin_density(), hcore_guess(), invalidate_factors_and_potentials(), make_bra(), need_recompute_factors_and_potentials(), normalize(), orthonormalize(), read_real_guess(), recompute_factors_and_potentials(), save_orbitals(), test(), test_landau_wave_function(), and test_U_potentials().

◆ mol

Molecule madness::Znemo::mol
protected

Referenced by Znemo(), analyze(), compute_energy(), gradient(), gradient(), hcore_guess(), molecule(), molecule(), read_restartaodata(), recompute_factors_and_potentials(), save_orbitals(), value(), and value().

◆ param

Nemo_complex_Parameters madness::Znemo::param
protected

Referenced by Znemo(), compute_standard_gauge_shift(), custom_guess(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), print_parameters(), read_explicit_guess_functions(), read_real_guess(), recompute_factors_and_potentials(), and test_landau_wave_function().

◆ potentialmanager

std::shared_ptr<PotentialManager> madness::Znemo::potentialmanager
protected

nuclear potential

Referenced by hcore_guess(), invalidate_factors_and_potentials(), need_recompute_factors_and_potentials(), and recompute_factors_and_potentials().

◆ print_info

printleveler madness::Znemo::print_info =printleveler(2)
protected

Referenced by Znemo(), compute_energy(), compute_potentials(), compute_residuals(), do_step_restriction(), and iterate().

◆ rvec

std::vector<real_function_3d> madness::Znemo::rvec
protected

the linear moments r={x,y,z}

Referenced by Znemo(), and compute_potentials().

◆ sbox

real_function_3d madness::Znemo::sbox
protected

the spherical damping box

Referenced by iterate(), and recompute_factors_and_potentials().

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