MADNESS  0.10.1
Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
madness::SCF Class Reference

#include <SCF.h>

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Public Member Functions

 SCF (World &world, const commandlineparser &parser)
 collective constructor for SCF uses contents of file filename and broadcasts to all nodes More...
 
complex_functionT APPLY (const complex_operatorT *q1d, const complex_functionT &psi)
 
vecfuncT apply_potential (World &world, const tensorT &occ, const vecfuncT &amo, const functionT &vlocal, double &exc, double &enl, int ispin)
 
vecfuncT compute_residual (World &world, tensorT &occ, tensorT &fock, const vecfuncT &psi, vecfuncT &Vpsi, double &err)
 
void copy_data (World &world, const SCF &other)
 
tensorT derivatives (World &world, const functionT &rho) const
 
tensorT diag_fock_matrix (World &world, tensorT &fock, vecfuncT &psi, vecfuncT &Vpsi, tensorT &evals, const tensorT &occ, const double thresh) const
 diagonalize the fock matrix, taking care of degenerate states More...
 
tensorT dipole (World &world, const functionT &rho) const
 compute the total dipole moment of the molecule More...
 
void do_plots (World &world)
 
double do_step_restriction (World &world, const vecfuncT &mo, vecfuncT &mo_new, std::string spin) const
 perform step restriction following the KAIN solver More...
 
const vecfuncT & get_amo () const
 getter for the molecular orbitals, alpha spin More...
 
const tensorT & get_aocc () const
 getter for the occupation numbers, alpha spin More...
 
const vecfuncT & get_bmo () const
 getter for the molecular orbitals, beta spin More...
 
const tensorT & get_bocc () const
 getter for the occupation numbers, alpha spin More...
 
tensorT get_fock_transformation (World &world, const tensorT &overlap, tensorT &fock, tensorT &evals, const tensorT &occ, const double thresh_degenerate) const
 compute the unitary transformation that diagonalizes the fock matrix More...
 
std::vector< int > group_orbital_sets (World &world, const tensorT &eps, const tensorT &occ, const int nmo) const
 group orbitals into sets of similar orbital energies for localization More...
 
void initial_guess (World &world)
 
void initial_load_bal (World &world)
 
bool is_spin_restricted () const
 
distmatT kinetic_energy_matrix (World &world, const vecfuncT &v) const
 
void load_mos (World &world)
 
void loadbal (World &world, functionT &arho, functionT &brho, functionT &arho_old, functionT &brho_old, subspaceT &subspace)
 
std::vector< poperatorT > make_bsh_operators (World &world, const tensorT &evals) const
 
functionT make_coulomb_potential (const functionT &rho) const
 make the Coulomb potential given the total density More...
 
functionT make_density (World &world, const tensorT &occ, const cvecfuncT &v)
 
functionT make_density (World &world, const tensorT &occ, const vecfuncT &v) const
 
double make_dft_energy (World &world, const vecfuncT &vf, int ispin)
 
tensorT make_fock_matrix (World &world, const vecfuncT &psi, const vecfuncT &Vpsi, const tensorT &occ, double &ekinetic) const
 
void make_nuclear_potential (World &world)
 
void orthonormalize (World &world, vecfuncT &amo_new) const
 orthonormalize the vectors More...
 
void orthonormalize (World &world, vecfuncT &amo_new, int nocc) const
 orthonormalize the vectors (symmetric in occupied spaced, gramm-schmidt for virt to occ) More...
 
void output_calc_info_schema () const
 
void project (World &world)
 
vecfuncT project_ao_basis (World &world, const AtomicBasisSet &aobasis)
 
void reset_aobasis (const std::string &aobasisname)
 
bool restart_aos (World &world)
 
void rotate_subspace (World &world, const distmatT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const
 
void rotate_subspace (World &world, const tensorT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const
 
void save_mos (World &world)
 
void set_print_timings (const bool value)
 
template<std::size_t NDIM>
void set_protocol (World &world, double thresh)
 
void solve (World &world)
 
Tensor< double > twoint (World &world, const vecfuncT &psi) const
 Compute the two-electron integrals over the provided set of orbitals. More...
 
void update_subspace (World &world, vecfuncT &Vpsia, vecfuncT &Vpsib, tensorT &focka, tensorT &fockb, subspaceT &subspace, tensorT &Q, double &bsh_residual, double &update_residual)
 
void vector_stats (const std::vector< double > &v, double &rms, double &maxabsval) const
 

Static Public Member Functions

static void analyze_vectors (World &world, const vecfuncT &mo, const vecfuncT &ao, double vtol, const Molecule &molecule, const int print_level, const AtomicBasisSet &aobasis, const tensorT &occ=tensorT(), const tensorT &energy=tensorT(), const std::vector< int > &set=std::vector< int >())
 
static void help ()
 
static functionT make_lda_potential (World &world, const functionT &arho)
 
static void print_parameters ()
 
static vecfuncT project_ao_basis_only (World &world, const AtomicBasisSet &aobasis, const Molecule &molecule)
 

Public Attributes

tensorT aeps
 orbital energies for alpha and beta orbitals More...
 
vecfuncT amo
 alpha and beta molecular orbitals More...
 
vecfuncT ao
 MRA projection of the minimal basis set. More...
 
AtomicBasisSet aobasis
 
tensorT aocc
 occupation numbers for alpha and beta orbitals More...
 
std::vector< int > aset
 
std::vector< int > at_nbf
 
std::vector< int > at_to_bf
 
tensorT beps
 
vecfuncT bmo
 
tensorT bocc
 
std::vector< int > bset
 
double converged_for_thresh =1.e10
 mos are converged for this threshold More...
 
poperatorT coulop
 
double current_energy
 
scf_data e_data
 
std::vector< std::shared_ptr< real_derivative_3d > > gradop
 
std::shared_ptr< GTHPseudopotential< double > > gthpseudopotential
 
functionT mask
 
Molecule molecule
 
CalculationParameters param
 
PCM pcm
 
std::shared_ptr< PotentialManager > potentialmanager
 
double vtol
 
XCfunctional xc
 

Constructor & Destructor Documentation

◆ SCF()

madness::SCF::SCF ( World &  world,
const commandlineparser &  parser 
)

collective constructor for SCF uses contents of file filename and broadcasts to all nodes

collective constructor, reads input on rank 0, broadcasts to all

collective constructor for SCF uses contents of stream input and broadcasts to all nodes

References madness::CalculationParameters::aobasis(), aobasis, madness::WorldGopInterface::broadcast_serializable(), madness::Molecule::GeometryParameters::core_type(), madness::World::gop, madness::XCfunctional::initialize(), madness::CalculationParameters::L(), molecule, madness::CalculationParameters::nwfile(), param, madness::Molecule::parameters, madness::CalculationParameters::print_level(), madness::print_timings, PROFILE_MEMBER_FUNC, madness::World::rank(), madness::Molecule::read_core_file(), madness::AtomicBasisSet::read_nw_file(), reset_aobasis(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::CalculationParameters::set_derived_values(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::CalculationParameters::spin_restricted(), madness::CalculationParameters::xc(), and xc.

Member Function Documentation

◆ analyze_vectors()

void madness::SCF::analyze_vectors ( World &  world,
const vecfuncT &  mo,
const vecfuncT &  ao,
double  vtol,
const Molecule &  molecule,
const int  print_level,
const AtomicBasisSet &  aobasis,
const tensorT &  occ = tensorT(),
const tensorT &  energy = tensorT(),
const std::vector< int > &  set = std::vector<int>() 
)
static

References madness::_(), ao, aobasis, axis, C, madness::END_TIMER(), energy, madness::gesvp(), madness::inner(), madness::matrix_inner(), molecule, madness::mul_sparse(), madness::AtomicBasisSet::print_anal(), PROFILE_MEMBER_FUNC, madness::World::rank(), madness::rsquared(), madness::BaseTensor::size(), madness::START_TIMER(), madness::transpose(), and vtol.

Referenced by madness::Znemo::analyze(), madness::OEP::iterate(), and solve().

◆ APPLY()

complex_functionT madness::SCF::APPLY ( const complex_operatorT *  q1d,
const complex_functionT &  psi 
)
inline

References madness::apply_1d_realspace_push(), madness::Function< T, NDIM >::broaden(), lo, psi(), madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::sum_down().

◆ apply_potential()

vecfuncT madness::SCF::apply_potential ( World &  world,
const tensorT &  occ,
const vecfuncT &  amo,
const functionT &  vlocal,
double &  exc,
double &  enl,
int  ispin 
)

References amo, madness::XCOperator< T, NDIM >::compute_xc_energy(), madness::copy(), madness::CalculationParameters::dft_deriv(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, gthpseudopotential, madness::XCfunctional::hf_exchange_coefficient(), madness::CalculationParameters::hfexalg(), madness::inner(), madness::XCfunctional::is_dft(), madness::XCfunctional::is_spin_polarized(), K(), madness::XCOperator< T, NDIM >::make_xc_potential(), molecule, madness::mul_sparse(), param, madness::Molecule::parameters, madness::CalculationParameters::print_level(), madness::print_meminfo(), PROFILE_MEMBER_FUNC, madness::Molecule::GeometryParameters::pure_ae(), madness::World::rank(), madness::START_TIMER(), madness::Function< T, NDIM >::truncate(), madness::truncate(), vtol, and xc.

Referenced by solve().

◆ compute_residual()

vecfuncT madness::SCF::compute_residual ( World &  world,
tensorT &  occ,
tensorT &  fock,
const vecfuncT &  psi,
vecfuncT &  Vpsi,
double &  err 
)

References madness::apply(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, make_bsh_operators(), madness::norm2s(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, psi(), madness::World::rank(), madness::scale(), madness::set_thresh(), madness::START_TIMER(), madness::sub(), madness::transform(), madness::truncate(), vector_stats(), and vtol.

Referenced by update_subspace().

◆ copy_data()

void madness::SCF::copy_data ( World &  world,
const SCF &  other 
)

References aeps, amo, ao, aocc, aset, at_nbf, at_to_bf, beps, bmo, bocc, bset, and madness::copy().

◆ derivatives()

tensorT madness::SCF::derivatives ( World &  world,
const functionT &  rho 
) const

References amo, aocc, axis, bmo, bocc, madness::Molecule::GeometryParameters::core_type(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::func(), madness::Molecule::get_atom(), madness::World::gop, madness::inner(), madness::Molecule::is_potential_defined_atom(), molecule, madness::Molecule::natom(), madness::CalculationParameters::nbeta(), madness::Molecule::nuclear_repulsion_derivative(), param, madness::Molecule::parameters, potentialmanager, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, madness::World::rank(), madness::BaseTensor::size(), madness::CalculationParameters::spin_restricted(), madness::START_TIMER(), truncate_mode, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by madness::MolecularEnergy::energy_and_gradient(), madness::MolecularEnergy::gradient(), and main().

◆ diag_fock_matrix()

tensorT madness::SCF::diag_fock_matrix ( World &  world,
tensorT &  fock,
vecfuncT &  psi,
vecfuncT &  Vpsi,
tensorT &  evals,
const tensorT &  occ,
const double  thresh 
) const

diagonalize the fock matrix, taking care of degenerate states

Vpsi is passed in to make sure orbitals and Vpsi are in phase

Parameters
[in]worldthe world
[in,out]fockthe fock matrix (diagonal upon exit)
[in,out]psithe orbitals
[in,out]Vpsithe orbital times the potential
[out]evalsthe orbital energies
[in]occoccupation numbers
[in]threshthreshold for rotation and truncation
Returns
the unitary matrix U: U^T F U = evals

Vpsi is passed in to make sure orbitals and Vpsi are in phase

Parameters
[in]worldthe world
[in,out]fockthe fock matrix (diagonal upon exit)
[in,out]psithe orbitals
[in,out]Vpsithe orbital times the potential
[out]evalsthe orbital energies
[in]occoccupation numbers
[in]threshthreshold for rotation and truncation
Returns
the unitary matrix U: U^T F U = evals

References madness::BaseTensor::dim(), madness::END_TIMER(), get_fock_transformation(), madness::matrix_inner(), madness::CalculationParameters::nalpha(), madness::normalize(), param, PROFILE_MEMBER_FUNC, psi(), madness::START_TIMER(), thresh, madness::transform(), madness::truncate(), and vtol.

Referenced by solve().

◆ dipole()

tensorT madness::SCF::dipole ( World &  world,
const functionT &  rho 
) const

compute the total dipole moment of the molecule

Parameters
[in]rhothe total (alpha + beta) density
Returns
the x,y,z components of the el. + nucl. dipole moment

References axis, madness::END_TIMER(), molecule, mu, madness::Molecule::nuclear_dipole(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, madness::World::rank(), and madness::START_TIMER().

Referenced by main(), and solve().

◆ do_plots()

void madness::SCF::do_plots ( World &  world)

References amo, aocc, madness::apply(), bmo, bocc, bufsize, madness::copy(), coulop, madness::END_TIMER(), madness::QCCalculationParametersBase::get(), make_density(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), param, madness::CalculationParameters::plot_cell(), madness::plotdx(), potentialmanager, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::scale(), madness::BaseTensor::size(), madness::CalculationParameters::spin_restricted(), madness::START_TIMER(), madness::Function< T, NDIM >::truncate(), and vnuc().

Referenced by main().

◆ do_step_restriction()

double madness::SCF::do_step_restriction ( World &  world,
const vecfuncT &  mo,
vecfuncT &  mo_new,
std::string  spin 
) const

perform step restriction following the KAIN solver

undo the rotation from the KAIN solver if the rotation exceeds the maxrotn parameter

Parameters
[in]worldthe world
[in]movector of orbitals from previous iteration
[in,out]mo_newvector of orbitals from the KAIN solver
[in]spin"alpha" or "beta" for user information
Returns
max residual

Limit maximum step size to make convergence more robust

Parameters
[in]worldthe world
[in]movector of orbitals from previous iteration
[in,out]new_movector of orbitals from the KAIN solver
[in]spin"alpha" or "beta" for user information
Returns
max residual

References madness::WorldGopInterface::fence(), madness::World::gop, madness::CalculationParameters::maxrotn(), madness::norm2s(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, madness::World::rank(), madness::sub(), and vector_stats().

Referenced by update_subspace().

◆ get_amo()

const vecfuncT& madness::SCF::get_amo ( ) const
inline

getter for the molecular orbitals, alpha spin

References amo.

Referenced by madness::Coulomb< T, NDIM >::compute_density().

◆ get_aocc()

const tensorT& madness::SCF::get_aocc ( ) const
inline

getter for the occupation numbers, alpha spin

References aocc.

Referenced by madness::Coulomb< T, NDIM >::compute_density().

◆ get_bmo()

const vecfuncT& madness::SCF::get_bmo ( ) const
inline

getter for the molecular orbitals, beta spin

References bmo.

Referenced by madness::Coulomb< T, NDIM >::compute_density().

◆ get_bocc()

const tensorT& madness::SCF::get_bocc ( ) const
inline

getter for the occupation numbers, alpha spin

References bocc.

Referenced by madness::Coulomb< T, NDIM >::compute_density().

◆ get_fock_transformation()

tensorT madness::SCF::get_fock_transformation ( World &  world,
const tensorT &  overlap,
tensorT &  fock,
tensorT &  evals,
const tensorT &  occ,
const double  thresh_degenerate 
) const

compute the unitary transformation that diagonalizes the fock matrix

Parameters
[in]worldthe world
[in]overlapthe overlap matrix of the orbitals
[in,out]fockthe fock matrix; diagonal upon exit
[out]evalsthe orbital energies
[in]occthe occupation numbers
[in]thresh_degeneratethreshold for orbitals being degenerate
Returns
the unitary matrix U: U^T F U = evals
Parameters
[in]worldthe world
[in]overlapthe overlap matrix of the orbitals
[in,out]fockthe fock matrix; diagonal upon exit
[out]evalsthe orbital energies
[in]occthe occupation numbers
[in]thresh_degeneratethreshold for orbitals being degenerate
Returns
the unitary matrix U: U^T F U = evals

References madness::WorldGopInterface::broadcast(), madness::World::gop, PROFILE_MEMBER_FUNC, madness::Tensor< T >::ptr(), madness::BaseTensor::size(), madness::sygvp(), madness::Localizer::undo_degenerate_rotations(), and madness::Localizer::undo_reordering().

Referenced by diag_fock_matrix().

◆ group_orbital_sets()

std::vector< int > madness::SCF::group_orbital_sets ( World &  world,
const tensorT &  eps,
const tensorT &  occ,
const int  nmo 
) const

group orbitals into sets of similar orbital energies for localization

Parameters
[in]epsorbital energies
[in]occoccupation numbers
[in]nmonumber of MOs for the given spin
Returns
vector of length nmo with the set index for each MO

References lo, madness::CalculationParameters::localize_pm(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, and madness::World::rank().

Referenced by initial_guess().

◆ help()

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

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

Referenced by main().

◆ initial_guess()

void madness::SCF::initial_guess ( World &  world)

References madness::_(), madness::LoadBalanceDeux< NDIM >::add_tree(), aeps, amo, ao, aobasis, aocc, madness::apply(), aset, madness::Atom::atomic_number, madness::atomic_number_to_symbol(), slymer::ES_Interface::atoms, slymer::Properties::Basis, slymer::ES_Interface::basis_set, beps, slymer::ES_Interface::beta_energies, slymer::ES_Interface::beta_MOs, slymer::ES_Interface::beta_occupancies, bmo, bocc, bset, c, madness::Function< T, NDIM >::clear(), madness::compress(), madness::copy(), madness::DistributedMatrix< T >::copy_to_replicated(), madness::Molecule::GeometryParameters::core_type(), coulop, e(), madness::END_TIMER(), slymer::Properties::Energies, slymer::ES_Interface::energies, slymer::ES_Interface::err, madness::QCCalculationParametersBase::get(), madness::Molecule::get_atom(), madness::Molecule::get_atom_charge(), madness::Molecule::get_atomic_number(), madness::Molecule::get_pseudo_atom(), group_orbital_sets(), gthpseudopotential, madness::inner(), kinetic_energy_matrix(), madness::LoadBalanceDeux< NDIM >::load_balance(), load_mos(), MADNESS_ASSERT, make_lda_potential(), make_nuclear_potential(), madness::matrix_inner(), madness::AtomicBasisSet::modify_dmat_psp(), molecule, slymer::Properties::MOs, slymer::ES_Interface::MOs, madness::mul_sparse(), madness::Molecule::n_core_orb_all(), madness::CalculationParameters::nalpha(), madness::Molecule::natom(), madness::CalculationParameters::nbeta(), madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), madness::normalize(), madness::CalculationParameters::nwfile(), slymer::Properties::Occupancies, slymer::ES_Interface::occupancies, param, madness::Molecule::parameters, potential(), potentialmanager, madness::print(), madness::CalculationParameters::print_level(), madness::print_meminfo(), PROFILE_MEMBER_FUNC, madness::Molecule::GeometryParameters::psp_calc(), madness::Molecule::GeometryParameters::pure_ae(), q(), madness::World::rank(), slymer::NWChem_Interface::read(), madness::Function< T, NDIM >::reconstruct(), madness::reconstruct(), madness::FunctionDefaults< NDIM >::redistribute(), madness::CalculationParameters::restart(), madness::Molecule::rotate(), madness::Function< T, NDIM >::scale(), sigma, madness::World::size(), madness::CalculationParameters::spin_restricted(), madness::START_TIMER(), madness::svd(), madness::sygvp(), madness::symbol_to_atomic_number(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::Molecule::translate(), madness::transpose(), madness::Function< T, NDIM >::truncate(), madness::truncate(), vnuc(), madness::CalculationParameters::vnucextra(), vtol, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by madness::MolecularEnergy::value().

◆ initial_load_bal()

void madness::SCF::initial_load_bal ( World &  world)

References madness::LoadBalanceDeux< NDIM >::add_tree(), gthpseudopotential, madness::LoadBalanceDeux< NDIM >::load_balance(), madness::CalculationParameters::loadbalparts(), molecule, param, madness::Molecule::parameters, potentialmanager, PROFILE_MEMBER_FUNC, madness::Molecule::GeometryParameters::psp_calc(), madness::Molecule::GeometryParameters::pure_ae(), madness::FunctionDefaults< NDIM >::redistribute(), vnuc(), and madness::CalculationParameters::vnucextra().

Referenced by main().

◆ is_spin_restricted()

bool madness::SCF::is_spin_restricted ( ) const
inline

References madness::QCCalculationParametersBase::get(), and param.

Referenced by madness::Coulomb< T, NDIM >::compute_density().

◆ kinetic_energy_matrix()

distmatT madness::SCF::kinetic_energy_matrix ( World &  world,
const vecfuncT &  v 
) const

References madness::apply(), madness::compress(), madness::DistributedMatrixDistribution::distribution(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, gradop, madness::matrix_inner(), PROFILE_MEMBER_FUNC, madness::reconstruct(), madness::START_TIMER(), and v.

Referenced by initial_guess(), and make_fock_matrix().

◆ load_mos()

void madness::SCF::load_mos ( World &  world)

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, converged_for_thresh, madness::copy(), current_energy, madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, k, k1, L, madness::CalculationParameters::L(), madness::CalculationParameters::localize_method(), MADNESS_ASSERT, molecule, madness::Molecule::n_core_orb_all(), madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), param, madness::CalculationParameters::prefix(), madness::Molecule::print(), madness::print(), PROFILE_MEMBER_FUNC, madness::project(), madness::World::rank(), madness::reconstruct(), madness::set_thresh(), madness::CalculationParameters::spin_restricted(), thresh, madness::info::version(), and madness::CalculationParameters::xc().

Referenced by initial_guess(), and madness::MolecularEnergy::value().

◆ loadbal()

void madness::SCF::loadbal ( World &  world,
functionT &  arho,
functionT &  brho,
functionT &  arho_old,
functionT &  brho_old,
subspaceT &  subspace 
)

References madness::LoadBalanceDeux< NDIM >::add_tree(), amo, bmo, madness::WorldGopInterface::fence(), madness::World::gop, gthpseudopotential, madness::LoadBalanceDeux< NDIM >::load_balance(), madness::CalculationParameters::loadbalparts(), molecule, madness::CalculationParameters::nbeta(), param, madness::Molecule::parameters, potentialmanager, madness::Molecule::GeometryParameters::psp_calc(), madness::Molecule::GeometryParameters::pure_ae(), madness::FunctionDefaults< NDIM >::redistribute(), madness::World::size(), madness::CalculationParameters::spin_restricted(), vnuc(), and madness::CalculationParameters::vnucextra().

Referenced by solve().

◆ make_bsh_operators()

std::vector< poperatorT > madness::SCF::make_bsh_operators ( World &  world,
const tensorT &  evals 
) const

References madness::BSHOperatorPtr3D(), madness::BaseTensor::dim(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::CalculationParameters::lo(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, and madness::World::rank().

Referenced by compute_residual().

◆ make_coulomb_potential()

functionT madness::SCF::make_coulomb_potential ( const functionT &  rho) const
inline

make the Coulomb potential given the total density

References madness::apply(), and coulop.

◆ make_density() [1/2]

functionT madness::SCF::make_density ( World &  world,
const tensorT &  occ,
const cvecfuncT &  v 
)

References madness::abssq(), madness::Function< T, NDIM >::compress(), madness::compress(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, PROFILE_MEMBER_FUNC, madness::reconstruct(), madness::Function< T, NDIM >::truncate(), and v.

◆ make_density() [2/2]

functionT madness::SCF::make_density ( World &  world,
const tensorT &  occ,
const vecfuncT &  v 
) const

References madness::Function< T, NDIM >::compress(), madness::compress(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, PROFILE_MEMBER_FUNC, madness::square(), and v.

Referenced by madness::Coulomb< double, 3 >::Coulomb(), madness::Coulomb< T, NDIM >::compute_density(), do_plots(), madness::MolecularEnergy::energy_and_gradient(), madness::MolecularEnergy::gradient(), main(), and solve().

◆ make_dft_energy()

double madness::SCF::make_dft_energy ( World &  world,
const vecfuncT &  vf,
int  ispin 
)
inline

References madness::Function< T, NDIM >::trace(), and xc.

◆ make_fock_matrix()

tensorT madness::SCF::make_fock_matrix ( World &  world,
const vecfuncT &  psi,
const vecfuncT &  Vpsi,
const tensorT &  occ,
double &  ekinetic 
) const

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::copy(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::Tensor< T >::gaxpy(), madness::FunctionDefaults< NDIM >::get_pmap(), madness::World::gop, k, kinetic_energy_matrix(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::CalculationParameters::loadbalparts(), madness::matrix_inner(), param, PROFILE_MEMBER_FUNC, psi(), madness::FunctionDefaults< NDIM >::set_pmap(), madness::BaseTensor::size(), madness::World::size(), madness::START_TIMER(), and madness::transpose().

Referenced by solve().

◆ make_lda_potential()

functionT madness::SCF::make_lda_potential ( World &  world,
const functionT &  arho 
)
static

References madness::copy(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::unaryop().

Referenced by initial_guess().

◆ make_nuclear_potential()

void madness::SCF::make_nuclear_potential ( World &  world)

References madness::Molecule::GeometryParameters::core_type(), madness::END_TIMER(), gthpseudopotential, molecule, madness::Molecule::parameters, potentialmanager, PROFILE_MEMBER_FUNC, madness::Molecule::GeometryParameters::psp_calc(), madness::Molecule::GeometryParameters::pure_ae(), and madness::START_TIMER().

Referenced by dnuclear_anchor_test(), initial_guess(), main(), nuclear_anchor_test(), and madness::MolecularEnergy::value().

◆ orthonormalize() [1/2]

void madness::SCF::orthonormalize ( World &  world,
vecfuncT &  amo_new 
) const

orthonormalize the vectors

orthonormalize the vectors ignoring occupied/virtual distinctions

Parameters
[in]worldthe world
[in,out]amo_newthe vectors to be orthonormalized
[in]worldthe world
[in,out]amo_newthe vectors to be orthonormalized

References std::abs(), amo, madness::END_TIMER(), madness::matrix_inner(), max, madness::normalize(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, Q(), madness::Q2(), madness::World::rank(), madness::START_TIMER(), madness::transform(), madness::truncate(), and vtol.

Referenced by restart_aos(), and update_subspace().

◆ orthonormalize() [2/2]

void madness::SCF::orthonormalize ( World &  world,
vecfuncT &  amo_new,
int  nocc 
) const

orthonormalize the vectors (symmetric in occupied spaced, gramm-schmidt for virt to occ)

Parameters
[in]worldthe world
[in,out]amo_newthe vectors to be orthonormalized

References std::abs(), madness::END_TIMER(), madness::matrix_inner(), max, madness::normalize(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, Q(), madness::Q2(), madness::World::rank(), madness::START_TIMER(), madness::transform(), madness::truncate(), and vtol.

◆ output_calc_info_schema()

void madness::SCF::output_calc_info_schema ( ) const

References molecule, param, InputParameters::prefix, madness::World::rank(), and madness::to_json().

◆ print_parameters()

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

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

Referenced by main().

◆ project()

void madness::SCF::project ( World &  world)

References amo, bmo, madness::WorldGopInterface::fence(), madness::World::gop, madness::CalculationParameters::nbeta(), madness::normalize(), param, PROFILE_MEMBER_FUNC, madness::project(), madness::reconstruct(), madness::CalculationParameters::spin_restricted(), and madness::truncate().

Referenced by madness::MolecularEnergy::value().

◆ project_ao_basis()

vecfuncT madness::SCF::project_ao_basis ( World &  world,
const AtomicBasisSet &  aobasis 
)

References aobasis, at_nbf, at_to_bf, madness::AtomicBasisSet::atoms_to_bfn(), molecule, PROFILE_MEMBER_FUNC, and project_ao_basis_only().

Referenced by madness::MolecularEnergy::value().

◆ project_ao_basis_only()

vecfuncT madness::SCF::project_ao_basis_only ( World &  world,
const AtomicBasisSet &  aobasis,
const Molecule &  molecule 
)
static

References ao, aobasis, madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, molecule, madness::AtomicBasisSet::nbf(), madness::normalize(), and madness::truncate().

Referenced by madness::Znemo::analyze(), madness::Znemo::hcore_guess(), main(), project_ao_basis(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), and test_read_restartaodata().

◆ reset_aobasis()

void madness::SCF::reset_aobasis ( const std::string &  aobasisname)
inline

References aobasis, and madness::AtomicBasisSet::read_file().

Referenced by SCF(), and madness::MolecularEnergy::value().

◆ restart_aos()

bool madness::SCF::restart_aos ( World &  world)

References aeps, amo, ao, aocc, aset, beps, bmo, bocc, madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), bset, c, madness::BaseTensor::dim(), fred(), madness::gesvp(), madness::World::gop, madness::matrix_inner(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), orthonormalize(), param, madness::CalculationParameters::prefix(), madness::print(), madness::World::rank(), madness::CalculationParameters::spin_restricted(), madness::transform(), madness::truncate(), and vtol.

Referenced by madness::MolecularEnergy::value().

◆ rotate_subspace() [1/2]

void madness::SCF::rotate_subspace ( World &  world,
const distmatT &  U,
subspaceT &  subspace,
int  lo,
int  nfunc,
double  trantol 
) const

References madness::WorldGopInterface::fence(), madness::World::gop, lo, PROFILE_MEMBER_FUNC, subspace, madness::transform(), and v.

◆ rotate_subspace() [2/2]

void madness::SCF::rotate_subspace ( World &  world,
const tensorT &  U,
subspaceT &  subspace,
int  lo,
int  nfunc,
double  trantol 
) const

References madness::WorldGopInterface::fence(), madness::World::gop, lo, PROFILE_MEMBER_FUNC, subspace, madness::transform(), and v.

◆ save_mos()

void madness::SCF::save_mos ( World &  world)

References aeps, amo, ao, aocc, aset, beps, bmo, bocc, bset, converged_for_thresh, current_energy, madness::QCCalculationParametersBase::get(), madness::FunctionDefaults< NDIM >::get_k(), madness::CalculationParameters::L(), madness::CalculationParameters::localize_method(), madness::matrix_inner(), molecule, madness::CalculationParameters::nwfile(), param, madness::CalculationParameters::prefix(), PROFILE_MEMBER_FUNC, madness::World::rank(), madness::CalculationParameters::spin_restricted(), madness::info::version(), and madness::CalculationParameters::xc().

Referenced by madness::MolecularEnergy::value().

◆ set_print_timings()

void madness::SCF::set_print_timings ( const bool  value)

References madness::print_timings.

◆ set_protocol()

template<std::size_t NDIM>
void madness::SCF::set_protocol ( World &  world,
double  thresh 
)
inline

References madness::CoulombOperatorPtr(), coulop, madness::CalculationParameters::dconv(), madness::CalculationParameters::deriv(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), gradop, k, madness::CalculationParameters::k(), madness::CalculationParameters::L(), madness::CalculationParameters::lo(), mask, madness::mask3(), max, NDIM, param, madness::print(), madness::CalculationParameters::print_level(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_project_randomize(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), thresh, and vtol.

Referenced by main(), run_all_calculations(), test_read_restartaodata(), test_read_restartdata(), and madness::MolecularEnergy::value().

◆ solve()

void madness::SCF::solve ( World &  world)

References madness::scf_data::add_data(), aeps, amo, analyze_vectors(), ao, aobasis, aocc, madness::apply(), apply_potential(), aset, beps, bmo, bocc, bset, madness::Function< T, NDIM >::clear(), madness::Localizer::compute_localization_matrix(), madness::PCM::compute_pcm_energy(), madness::PCM::compute_pcm_potential(), converged_for_thresh, coulop, current_energy, madness::CalculationParameters::dconv(), diag_fock_matrix(), dipole(), madness::CalculationParameters::do_localize(), e_data, madness::CalculationParameters::econv(), madness::END_TIMER(), madness::f, madness::QCCalculationParametersBase::get(), gthpseudopotential, madness::inner(), loadbal(), madness::CalculationParameters::localize_method(), make_density(), make_fock_matrix(), madness::matrix_inner(), max, madness::CalculationParameters::maxiter(), molecule, madness::name(), madness::Molecule::natom(), madness::CalculationParameters::nbeta(), madness::norm2(), madness::normalize(), madness::Molecule::nuclear_repulsion_energy(), madness::CalculationParameters::nwfile(), param, madness::Molecule::parameters, pcm, madness::CalculationParameters::pcm_data(), potentialmanager, madness::CalculationParameters::prefix(), madness::print(), madness::CalculationParameters::print_level(), madness::print_meminfo(), PROFILE_MEMBER_FUNC, madness::Molecule::GeometryParameters::psp_calc(), madness::Molecule::GeometryParameters::pure_ae(), Q(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Localizer::set_method(), madness::CalculationParameters::spin_restricted(), madness::START_TIMER(), subspace, madness::sygvp(), madness::transform(), madness::transpose(), madness::Function< T, NDIM >::truncate(), madness::truncate(), update_subspace(), vnuc(), vtol, and madness::wall_time().

Referenced by madness::MolecularEnergy::value().

◆ twoint()

Tensor< double > madness::SCF::twoint ( World &  world,
const vecfuncT &  psi 
) const

Compute the two-electron integrals over the provided set of orbitals.

Returned is a replicated tensor of $(ij|kl)$ with $i>=j$ and $k>=l$. The symmetry $(ij|kl)=(kl|ij)$ is enforced.

Important this is consistent with Coulomb

References madness::apply(), coulop, madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::matrix_inner(), madness::mul_sparse(), madness::norm_tree(), PROFILE_MEMBER_FUNC, psi(), madness::reconstruct(), and madness::truncate().

◆ update_subspace()

void madness::SCF::update_subspace ( World &  world,
vecfuncT &  Vpsia,
vecfuncT &  Vpsib,
tensorT &  focka,
tensorT &  fockb,
subspaceT &  subspace,
tensorT &  Q,
double &  bsh_residual,
double &  update_residual 
)

References madness::_(), amo, aocc, bmo, bocc, madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), c, madness::compress(), compute_residual(), do_step_restriction(), e(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, madness::KAIN(), m, max, madness::CalculationParameters::maxsub(), madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), orthonormalize(), param, madness::print(), madness::CalculationParameters::print_level(), PROFILE_MEMBER_FUNC, madness::Tensor< T >::ptr(), Q(), madness::World::rank(), madness::CalculationParameters::spin_restricted(), madness::START_TIMER(), subspace, and madness::WorldGopInterface::sum().

Referenced by solve().

◆ vector_stats()

void madness::SCF::vector_stats ( const std::vector< double > &  v,
double &  rms,
double &  maxabsval 
) const

References std::abs(), PROFILE_MEMBER_FUNC, and v.

Referenced by compute_residual(), and do_step_restriction().

Member Data Documentation

◆ aeps

tensorT madness::SCF::aeps

orbital energies for alpha and beta orbitals

Referenced by compare_calc_and_mos(), copy_data(), initial_guess(), load_mos(), madness::MolecularEnergy::output_calc_info_schema(), restart_aos(), save_mos(), and solve().

◆ amo

vecfuncT madness::SCF::amo

alpha and beta molecular orbitals

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::ExchangeImpl(), apply_potential(), compare_calc_and_mos(), copy_data(), derivatives(), do_plots(), madness::MolecularEnergy::energy_and_gradient(), get_amo(), madness::MolecularEnergy::gradient(), initial_guess(), load_mos(), loadbal(), main(), orthonormalize(), project(), restart_aos(), save_mos(), solve(), update_subspace(), and madness::MolecularEnergy::value().

◆ ao

vecfuncT madness::SCF::ao

MRA projection of the minimal basis set.

Referenced by analyze_vectors(), copy_data(), initial_guess(), project_ao_basis_only(), restart_aos(), save_mos(), solve(), and madness::MolecularEnergy::value().

◆ aobasis

AtomicBasisSet madness::SCF::aobasis

Referenced by SCF(), analyze_vectors(), initial_guess(), project_ao_basis(), project_ao_basis_only(), reset_aobasis(), solve(), test_read_restartaodata(), and madness::MolecularEnergy::value().

◆ aocc

tensorT madness::SCF::aocc

occupation numbers for alpha and beta orbitals

Referenced by compare_calc_and_mos(), copy_data(), derivatives(), do_plots(), madness::MolecularEnergy::energy_and_gradient(), get_aocc(), madness::MolecularEnergy::gradient(), initial_guess(), load_mos(), main(), restart_aos(), save_mos(), solve(), update_subspace(), and madness::MolecularEnergy::value().

◆ aset

std::vector<int> madness::SCF::aset

sets of orbitals grouped by their orbital energies (for localization?) only orbitals within the same set will be mixed to localize

Referenced by compare_calc_and_mos(), copy_data(), initial_guess(), load_mos(), restart_aos(), save_mos(), and solve().

◆ at_nbf

std::vector<int> madness::SCF::at_nbf

Referenced by copy_data(), and project_ao_basis().

◆ at_to_bf

std::vector<int> madness::SCF::at_to_bf

Referenced by copy_data(), and project_ao_basis().

◆ beps

tensorT madness::SCF::beps

Referenced by copy_data(), initial_guess(), load_mos(), madness::MolecularEnergy::output_calc_info_schema(), restart_aos(), save_mos(), and solve().

◆ bmo

vecfuncT madness::SCF::bmo

Referenced by madness::Coulomb< double, 3 >::Coulomb(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::ExchangeImpl(), copy_data(), derivatives(), do_plots(), madness::MolecularEnergy::energy_and_gradient(), get_bmo(), madness::MolecularEnergy::gradient(), initial_guess(), load_mos(), loadbal(), main(), project(), restart_aos(), save_mos(), solve(), update_subspace(), and madness::MolecularEnergy::value().

◆ bocc

tensorT madness::SCF::bocc

Referenced by madness::Coulomb< double, 3 >::Coulomb(), copy_data(), derivatives(), do_plots(), madness::MolecularEnergy::energy_and_gradient(), get_bocc(), madness::MolecularEnergy::gradient(), initial_guess(), load_mos(), main(), restart_aos(), save_mos(), solve(), update_subspace(), and madness::MolecularEnergy::value().

◆ bset

std::vector<int> madness::SCF::bset

Referenced by copy_data(), initial_guess(), load_mos(), restart_aos(), save_mos(), and solve().

◆ converged_for_thresh

double madness::SCF::converged_for_thresh =1.e10

mos are converged for this threshold

Referenced by load_mos(), save_mos(), and solve().

◆ coulop

poperatorT madness::SCF::coulop

Referenced by do_plots(), initial_guess(), make_coulomb_potential(), set_protocol(), solve(), and twoint().

◆ current_energy

double madness::SCF::current_energy

Referenced by madness::MolecularEnergy::energy_and_gradient(), load_mos(), save_mos(), solve(), and madness::MolecularEnergy::value().

◆ e_data

scf_data madness::SCF::e_data

Referenced by madness::MolecularEnergy::output_calc_info_schema(), and solve().

◆ gradop

std::vector<std::shared_ptr<real_derivative_3d> > madness::SCF::gradop

Referenced by kinetic_energy_matrix(), and set_protocol().

◆ gthpseudopotential

std::shared_ptr<GTHPseudopotential<double> > madness::SCF::gthpseudopotential

Referenced by apply_potential(), initial_guess(), initial_load_bal(), loadbal(), make_nuclear_potential(), and solve().

◆ mask

functionT madness::SCF::mask

Referenced by set_protocol().

◆ molecule

Molecule madness::SCF::molecule

Referenced by madness::DNuclear< T, NDIM >::DNuclear(), madness::Nuclear< T, NDIM >::Nuclear(), SCF(), analyze_vectors(), apply_potential(), derivatives(), dipole(), dnuclear_anchor_test(), initial_guess(), initial_load_bal(), load_mos(), loadbal(), main(), make_nuclear_potential(), nuclear_anchor_test(), madness::MolecularEnergy::output_calc_info_schema(), project_ao_basis(), project_ao_basis_only(), run_all_calculations(), save_mos(), solve(), test_read_restartaodata(), test_read_restartdata(), and madness::MolecularEnergy::value().

◆ param

CalculationParameters madness::SCF::param

Referenced by madness::Coulomb< T, NDIM >::Coulomb(), SCF(), madness::XCOperator< T, NDIM >::XCOperator(), apply_potential(), compute_residual(), derivatives(), diag_fock_matrix(), dipole(), dnuclear_anchor_test(), do_plots(), do_step_restriction(), madness::MolecularEnergy::energy_and_gradient(), madness::MolecularEnergy::gradient(), group_orbital_sets(), initial_guess(), initial_load_bal(), is_spin_restricted(), load_mos(), loadbal(), main(), make_bsh_operators(), make_fock_matrix(), nuclear_anchor_test(), orthonormalize(), madness::MolecularEnergy::output_calc_info_schema(), print_parameters(), project(), restart_aos(), save_mos(), set_protocol(), solve(), test_read_restartaodata(), test_read_restartdata(), update_subspace(), and madness::MolecularEnergy::value().

◆ pcm

PCM madness::SCF::pcm

Referenced by solve(), and madness::MolecularEnergy::value().

◆ potentialmanager

std::shared_ptr<PotentialManager> madness::SCF::potentialmanager

Referenced by madness::DNuclear< T, NDIM >::DNuclear(), madness::Nuclear< T, NDIM >::Nuclear(), apply_V(), derivatives(), dnuclear_anchor_test(), do_plots(), initial_guess(), initial_load_bal(), loadbal(), make_nuclear_potential(), nuclear_anchor_test(), and solve().

◆ vtol

double madness::SCF::vtol

Referenced by analyze_vectors(), apply_potential(), compute_residual(), diag_fock_matrix(), initial_guess(), orthonormalize(), restart_aos(), set_protocol(), and solve().

◆ xc

XCfunctional madness::SCF::xc

Referenced by SCF(), apply_potential(), and make_dft_energy().

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