MADNESS  version 0.9
Public Member Functions | Public Attributes | Static Public Attributes | List of all members
madness::SCF Class Reference

#include <SCF.h>

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Public Member Functions

 SCF (World &world, const char *filename)
 
template<std::size_t NDIM>
void set_protocol (World &world, double thresh)
 
void save_mos (World &world)
 
void load_mos (World &world)
 
void do_plots (World &world)
 
void project (World &world)
 
void make_nuclear_potential (World &world)
 
void project_ao_basis (World &world)
 
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...
 
distmatT localize_PM (World &world, const vecfuncT &mo, const std::vector< int > &set, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true, const bool doprint=false) const
 compute the unitary localization matrix according to Pipek-Mezey More...
 
void analyze_vectors (World &world, const vecfuncT &mo, const tensorT &occ=tensorT(), const tensorT &energy=tensorT(), const std::vector< int > &set=std::vector< int >())
 
double DIP (const tensorT &dip, int i, int j, int k, int l)
 
distmatT kinetic_energy_matrix (World &world, const vecfuncT &v) const
 
vecfuncT core_projection (World &world, const vecfuncT &psi, const bool include_Bc=true)
 
double core_projector_derivative (World &world, const vecfuncT &mo, const tensorT &occ, int atom, int axis)
 
void initial_guess (World &world)
 
void initial_load_bal (World &world)
 
functionT make_density (World &world, const tensorT &occ, const vecfuncT &v) const
 
functionT make_density (World &world, const tensorT &occ, const cvecfuncT &v)
 
std::vector< poperatorT > make_bsh_operators (World &world, const tensorT &evals)
 
vecfuncT apply_hf_exchange (World &world, const tensorT &occ, const vecfuncT &psi, const vecfuncT &f) const
 apply the HF exchange on a set of orbitals More...
 
functionT make_lda_potential (World &world, const functionT &arho)
 
functionT make_dft_potential (World &world, const vecfuncT &vf, int ispin, int what)
 
double make_dft_energy (World &world, const vecfuncT &vf, int ispin)
 
vecfuncT apply_potential (World &world, const tensorT &occ, const vecfuncT &amo, const vecfuncT &vf, const vecfuncT &delrho, const functionT &vlocal, double &exc, double &enl, int ispin)
 
tensorT derivatives (World &world)
 
tensorT dipole (World &world)
 
void vector_stats (const std::vector< double > &v, double &rms, double &maxabsval) const
 
vecfuncT compute_residual (World &world, tensorT &occ, tensorT &fock, const vecfuncT &psi, vecfuncT &Vpsi, double &err)
 
tensorT make_fock_matrix (World &world, const vecfuncT &psi, const vecfuncT &Vpsi, const tensorT &occ, double &ekinetic) const
 
functionT make_coulomb_potential (const functionT &rho) const
 make the Coulomb potential given the total density More...
 
Tensor< double > twoint (World &world, const vecfuncT &psi) const
 Compute the two-electron integrals over the provided set of orbitals. More...
 
tensorT matrix_exponential (const tensorT &A) const
 
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...
 
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...
 
void loadbal (World &world, functionT &arho, functionT &brho, functionT &arho_old, functionT &brho_old, subspaceT &subspace)
 
void rotate_subspace (World &world, const tensorT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const
 
void rotate_subspace (World &world, const distmatT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const
 
void update_subspace (World &world, vecfuncT &Vpsia, vecfuncT &Vpsib, tensorT &focka, tensorT &fockb, subspaceT &subspace, tensorT &Q, double &bsh_residual, double &update_residual)
 
double do_step_restriction (World &world, const vecfuncT &mo, vecfuncT &mo_new, std::string spin) const
 perform step restriction following the KAIN solver More...
 
void orthonormalize (World &world, vecfuncT &amo_new) const
 orthonormalize the vectors More...
 
void propagate (World &world, double omega, int step0)
 
complex_functionT APPLY (const complex_operatorT *q1d, const complex_functionT &psi)
 
void iterate_trotter (World &world, Convolution1D< double_complex > *G, cvecfuncT &camo, cvecfuncT &cbmo, double t, double time_step, double thresh)
 
void solve (World &world)
 

Public Attributes

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

Static Public Attributes

static const int vnucextra = 12
 

Constructor & Destructor Documentation

SCF::SCF ( World &  world,
const char *  filename 
)

References madness::CalculationParameters::aobasis, aobasis, madness::WorldGopInterface::broadcast_serializable(), madness::CalculationParameters::core_type, madness::CalculationParameters::econv, madness::Molecule::get_atom_number(), madness::get_charge_from_file(), madness::World::gop, gthpseudopotential, madness::Molecule::guess_file(), madness::XCfunctional::initialize(), madness::CalculationParameters::L, molecule, madness::Molecule::n_core_orb_all(), madness::Molecule::natom(), madness::CalculationParameters::no_orient, madness::Molecule::orient(), param, potentialmanager, madness::CalculationParameters::psp_calc, madness::World::rank(), madness::Molecule::read_core_file(), madness::Molecule::read_file(), madness::CalculationParameters::read_file(), madness::AtomicBasisSet::read_file(), madness::Molecule::set_atom_charge(), madness::CalculationParameters::set_molecular_info(), madness::CalculationParameters::spin_restricted, TAU_START, TAU_STOP, xc, and madness::CalculationParameters::xc_data.

Member Function Documentation

void SCF::analyze_vectors ( World &  world,
const vecfuncT &  mo,
const tensorT &  occ = tensorT(),
const tensorT &  energy = tensorT(),
const std::vector< int > &  set = std::vector<int>() 
)

References ao, aobasis, C, madness::END_TIMER(), energy(), madness::gesvp(), madness::inner(), madness::matrix_inner(), molecule, madness::mul_sparse(), madness::AtomicBasisSet::print_anal(), madness::World::rank(), sqrt(), madness::START_TIMER(), TAU_START, TAU_STOP, madness::transpose(), and vtol.

Referenced by solve().

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(), psi(), madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::sum_down().

Referenced by iterate_trotter().

vecfuncT SCF::apply_hf_exchange ( World &  world,
const tensorT &  occ,
const vecfuncT &  psi,
const vecfuncT &  f 
) const

apply the HF exchange on a set of orbitals

Parameters
[in]worldthe world
[in]occoccupation numbers
[in]psithe orbitals in the exchange operator
[in]fthe orbitals |i> that the operator is applied on
Returns
a vector of orbitals K| i>

Important this is consistent with Coulomb

References madness::apply(), madness::compress(), coulop, madness::f, madness::mul_sparse(), madness::norm_tree(), madness::reconstruct(), and madness::truncate().

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

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

References apply_hf_exchange(), core_projection(), madness::CalculationParameters::core_type, madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, gthpseudopotential, madness::XCfunctional::hf_exchange_coefficient(), madness::inner(), madness::XCfunctional::is_dft(), madness::XCfunctional::is_gga(), madness::XCfunctional::is_spin_polarized(), make_dft_energy(), make_dft_potential(), madness::mul_sparse(), madness::CalculationParameters::nbeta, param, potentialmanager, madness::print_meminfo(), madness::CalculationParameters::psp_calc, madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::START_TIMER(), TAU_START, TAU_STOP, madness::truncate(), madness::Function< T, NDIM >::truncate(), vtol, and xc.

Referenced by solve().

vecfuncT 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(), mpfr::min(), madness::norm2s(), madness::print(), madness::World::rank(), madness::scale(), madness::set_thresh(), madness::START_TIMER(), madness::sub(), TAU_START, TAU_STOP, madness::transform(), madness::truncate(), vector_stats(), and vtol.

Referenced by update_subspace().

vecfuncT SCF::core_projection ( World &  world,
const vecfuncT &  psi,
const bool  include_Bc = true 
)

References madness::Atom::atomic_number, c, madness::Function< T, NDIM >::fence(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::inner(), m, molecule, madness::Molecule::n_core_orb(), madness::Molecule::natom(), madness::print(), psi(), and madness::Function< T, NDIM >::scale().

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

double SCF::core_projector_derivative ( World &  world,
const vecfuncT &  mo,
const tensorT &  occ,
int  atom,
int  axis 
)

References madness::Atom::atomic_number, c, func(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::inner(), m, molecule, and madness::Molecule::n_core_orb().

tensorT SCF::derivatives ( World &  world)

References amo, aocc, bmo, bocc, madness::CalculationParameters::core_type, madness::END_TIMER(), func(), madness::Function< T, NDIM >::gaxpy(), madness::Molecule::get_atom(), madness::inner(), madness::Molecule::is_potential_defined_atom(), make_density(), molecule, madness::Molecule::natom(), madness::CalculationParameters::nbeta, madness::Molecule::nuclear_repulsion_derivative(), param, potentialmanager, madness::print(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), TAU_START, TAU_STOP, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by madness::HartreeFock< T, NDIM >::gradient(), madness::MolecularEnergy::gradient(), and main().

tensorT 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

References madness::END_TIMER(), get_fock_transformation(), madness::matrix_inner(), mpfr::min(), madness::normalize(), TAU_STOP, madness::transform(), madness::truncate(), and vtol.

Referenced by solve().

double SCF::DIP ( const tensorT &  dip,
int  i,
int  j,
int  k,
int  l 
)
inline

Referenced by SCF::localize_boys().

tensorT SCF::dipole ( World &  world)

References amo, aocc, bmo, bocc, madness::END_TIMER(), make_density(), molecule, mu, madness::CalculationParameters::nbeta, madness::Molecule::nuclear_dipole(), param, madness::print(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), TAU_START, and TAU_STOP.

Referenced by main(), and solve().

void SCF::do_plots ( World &  world)

References amo, aocc, madness::apply(), bmo, bocc, madness::copy(), coulop, madness::END_TIMER(), make_density(), madness::CalculationParameters::nalpha, madness::CalculationParameters::nbeta, madness::CalculationParameters::npt_plot, param, madness::CalculationParameters::plot_cell, madness::CalculationParameters::plotcoul, madness::CalculationParameters::plotdens, madness::plotdx(), madness::CalculationParameters::plothi, madness::CalculationParameters::plotlo, potentialmanager, madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::scale(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), TAU_START, TAU_STOP, and madness::Function< T, NDIM >::truncate().

Referenced by main().

double 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]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::World::rank(), madness::sub(), and vector_stats().

Referenced by update_subspace().

tensorT 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

References madness::WorldGopInterface::broadcast(), madness::copy(), madness::END_TIMER(), mpfr::fabs(), madness::World::gop, madness::inner(), matrix_exponential(), max, rot, madness::START_TIMER(), std::swap(), madness::sygvp(), TAU_START, TAU_STOP, and madness::transpose().

Referenced by diag_fock_matrix().

std::vector< int > 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 madness::print(), and madness::World::rank().

Referenced by initial_guess().

void SCF::initial_guess ( World &  world)

References madness::LoadBalanceDeux< NDIM >::add_tree(), aeps, amo, ao, aobasis, aocc, madness::apply(), aset, beps, bmo, bocc, bset, c, madness::Function< T, NDIM >::clear(), madness::compress(), madness::DistributedMatrix< T >::copy_to_replicated(), madness::CalculationParameters::core_type, coulop, madness::END_TIMER(), group_orbital_sets(), gthpseudopotential, kinetic_energy_matrix(), madness::LoadBalanceDeux< NDIM >::load_balance(), load_mos(), make_lda_potential(), madness::matrix_inner(), molecule, madness::mul_sparse(), madness::Molecule::n_core_orb_all(), madness::CalculationParameters::nalpha, madness::CalculationParameters::nbeta, madness::CalculationParameters::nmo_alpha, madness::CalculationParameters::nmo_beta, madness::normalize(), param, potential(), potentialmanager, madness::print(), madness::print_meminfo(), madness::CalculationParameters::psp_calc, madness::World::rank(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::CalculationParameters::restart, save(), madness::Function< T, NDIM >::scale(), madness::World::size(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), madness::sygvp(), TAU_START, TAU_STOP, madness::Molecule::total_nuclear_charge(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::transpose(), madness::truncate(), madness::Function< T, NDIM >::truncate(), vnucextra, and vtol.

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

void SCF::initial_load_bal ( World &  world)

References madness::LoadBalanceDeux< NDIM >::add_tree(), gthpseudopotential, madness::LoadBalanceDeux< NDIM >::load_balance(), param, potentialmanager, madness::CalculationParameters::psp_calc, and vnucextra.

Referenced by main(), and propagate().

void SCF::iterate_trotter ( World &  world,
Convolution1D< double_complex > *  G,
cvecfuncT &  camo,
cvecfuncT &  cbmo,
double  t,
double  time_step,
double  thresh 
)

References amo, aocc, madness::apply(), APPLY(), bmo, bocc, coulop, make_density(), madness::mul_sparse(), madness::CalculationParameters::nalpha, madness::CalculationParameters::nbeta, param, potentialmanager, madness::CalculationParameters::spin_restricted, and vtol.

Referenced by propagate().

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

References madness::apply(), madness::DistributedMatrixDistribution::distribution(), gradop, madness::matrix_inner(), and madness::reconstruct().

Referenced by initial_guess(), SCF::make_fock_matrix(), and make_fock_matrix().

void SCF::load_mos ( World &  world)

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, madness::copy(), current_energy, madness::WorldGopInterface::fence(), madness::World::gop, k, molecule, madness::Molecule::n_core_orb_all(), madness::CalculationParameters::nmo_alpha, madness::CalculationParameters::nmo_beta, param, madness::project(), madness::reconstruct(), madness::CalculationParameters::spin_restricted, TAU_START, TAU_STOP, and thresh.

Referenced by initial_guess(), propagate(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

void 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::nbeta, param, potentialmanager, madness::CalculationParameters::psp_calc, madness::World::size(), madness::CalculationParameters::spin_restricted, and vnucextra.

Referenced by solve().

distmatT SCF::localize_PM ( World &  world,
const vecfuncT &  mo,
const std::vector< int > &  set,
const double  thresh = 1e-9,
const double  thetamax = 0.5,
const bool  randomize = true,
const bool  doprint = false 
) const

compute the unitary localization matrix according to Pipek-Mezey

Parameters
[in]worldthe world
[in]mothe MOs
[in]setonly orbitals within the same set will be mixed
[in]threshthe localization threshold
[in]thetamax??
[in]randomize??

References ao, at_nbf, at_to_bf, madness::distributed_localize_PM(), madness::END_TIMER(), madness::START_TIMER(), and TAU_START.

Referenced by solve().

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

References madness::CalculationParameters::lo, param, madness::print(), madness::World::rank(), and sqrt().

Referenced by compute_residual().

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

make the Coulomb potential given the total density

References madness::apply().

Referenced by madness::HartreeFock< T, NDIM >::get_coulomb_potential().

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

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

Referenced by derivatives(), dipole(), do_plots(), madness::HartreeFock< T, NDIM >::get_coulomb_potential(), iterate_trotter(), main(), propagate(), and solve().

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

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

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

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

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

functionT madness::SCF::make_dft_potential ( World &  world,
const vecfuncT &  vf,
int  ispin,
int  what 
)
inline

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

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

References madness::DistributedMatrix< T >::copy_to_replicated(), madness::END_TIMER(), k, kinetic_energy_matrix(), madness::matrix_inner(), madness::START_TIMER(), TAU_START, TAU_STOP, and madness::transpose().

Referenced by solve().

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

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

Referenced by initial_guess().

void SCF::make_nuclear_potential ( World &  world)

References madness::END_TIMER(), gthpseudopotential, param, potentialmanager, madness::CalculationParameters::psp_calc, madness::START_TIMER(), TAU_START, and TAU_STOP.

Referenced by main(), propagate(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

tensorT SCF::matrix_exponential ( const tensorT &  A) const

References B, madness::inner(), k, and madness::scale().

Referenced by SCF::diag_fock_matrix(), and get_fock_transformation().

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

orthonormalize the vectors

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

References amo, madness::END_TIMER(), madness::matrix_inner(), max, mpfr::min(), madness::normalize(), madness::print(), madness::Q2(), madness::World::rank(), madness::START_TIMER(), TAU_START, TAU_STOP, madness::transform(), madness::truncate(), and vtol.

Referenced by update_subspace().

void SCF::project ( World &  world)

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

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

void SCF::project_ao_basis ( World &  world)

References ao, aobasis, at_nbf, at_to_bf, madness::AtomicBasisSet::atoms_to_bfn(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, molecule, madness::AtomicBasisSet::nbf(), madness::normalize(), madness::print_meminfo(), madness::World::rank(), madness::START_TIMER(), TAU_START, TAU_STOP, and madness::truncate().

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

void SCF::propagate ( World &  world,
double  omega,
int  step0 
)

References amo, aocc, bmo, c, madness::copy(), mpfr::exp(), G, initial_load_bal(), madness::inner(), iterate_trotter(), madness::CalculationParameters::L, load_mos(), make_density(), make_nuclear_potential(), madness::CalculationParameters::nalpha, madness::CalculationParameters::nbeta, param, madness::constants::pi, madness::qm_1d_free_particle_propagator(), madness::CalculationParameters::spin_restricted, and thresh.

Referenced by main().

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

References madness::transform().

Referenced by solve().

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

References madness::transform().

void SCF::save_mos ( World &  world)

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, current_energy, madness::CalculationParameters::nio, param, madness::CalculationParameters::spin_restricted, TAU_START, and TAU_STOP.

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

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

References madness::CalculationParameters::dconv, madness::f, madness::Molecule::get_eprec(), madness::FunctionDefaults< NDIM >::get_thresh(), k, madness::CalculationParameters::k, madness::CalculationParameters::L, madness::CalculationParameters::lo, max, mpfr::min(), NDIM, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::Molecule::set_eprec(), 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(), and madness::FunctionDefaults< NDIM >::set_truncate_mode().

Referenced by main(), madness::MP2::MP2(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

void SCF::solve ( World &  world)

References aeps, amo, analyze_vectors(), aocc, madness::apply(), apply_potential(), aset, beps, bmo, bocc, bset, madness::Function< T, NDIM >::clear(), madness::CalculationParameters::conv_only_dens, coulop, current_energy, madness::DistributedMatrix< T >::data(), madness::CalculationParameters::dconv, diag_fock_matrix(), dipole(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, gradop, gthpseudopotential, madness::inner(), madness::XCfunctional::is_dft(), madness::XCfunctional::is_gga(), madness::XCfunctional::is_spin_polarized(), loadbal(), madness::CalculationParameters::localize, localize_PM(), make_density(), make_fock_matrix(), madness::matrix_inner(), max, madness::CalculationParameters::maxiter, madness::CalculationParameters::maxsub, mpfr::min(), molecule, madness::Molecule::natom(), madness::CalculationParameters::nbeta, madness::norm2(), madness::normalize(), madness::Molecule::nuclear_repulsion_energy(), madness::Molecule::nuclear_repulsion_energy_pseudo(), param, potentialmanager, madness::print(), madness::print_meminfo(), madness::CalculationParameters::psp_calc, madness::World::rank(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::refine_to_common_level(), rotate_subspace(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), madness::sygvp(), TAU_START, TAU_STOP, madness::transform(), madness::truncate(), madness::Function< T, NDIM >::truncate(), update_subspace(), vtol, madness::wall_time(), and xc.

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

Tensor< double > 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::World::gop, madness::matrix_inner(), madness::mul_sparse(), madness::norm_tree(), madness::reconstruct(), and madness::truncate().

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

References amo, aocc, bmo, bocc, madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), c, madness::compress(), compute_residual(), do_step_restriction(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, madness::KAIN(), m, max, madness::CalculationParameters::maxsub, madness::CalculationParameters::nbeta, madness::CalculationParameters::nmo_alpha, madness::CalculationParameters::nmo_beta, orthonormalize(), param, madness::print(), madness::World::rank(), madness::CalculationParameters::spin_restricted, madness::START_TIMER(), madness::WorldGopInterface::sum(), TAU_START, and TAU_STOP.

Referenced by solve().

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

References sqrt().

Referenced by compute_residual(), and do_step_restriction().

Member Data Documentation

tensorT madness::SCF::aeps

orbital energies for alpha and beta orbitals

Referenced by madness::CIS::CIS(), initial_guess(), load_mos(), main(), madness::HartreeFock< T, NDIM >::orbital_energy(), save_mos(), madness::TDA::setup(), and solve().

vecfuncT madness::SCF::amo

alpha and beta molecular orbitals

Referenced by madness::TDA_DFT::apply_kernel(), madness::CIS::CIS(), derivatives(), dipole(), do_plots(), initial_guess(), iterate_trotter(), load_mos(), loadbal(), main(), madness::HartreeFock< T, NDIM >::nemo(), madness::HartreeFock< T, NDIM >::nemos(), orthonormalize(), project(), propagate(), save_mos(), madness::CIS::solve(), solve(), madness::CIS::solve_internal_par(), madness::TDA_DFT::TDA_DFT(), and update_subspace().

vecfuncT madness::SCF::ao

MRA projection of the minimal basis set.

Referenced by analyze_vectors(), initial_guess(), localize_PM(), and project_ao_basis().

AtomicBasisSet madness::SCF::aobasis

Referenced by analyze_vectors(), initial_guess(), project_ao_basis(), and SCF().

tensorT madness::SCF::aocc

occupation numbers for alpha and beta orbitals

Referenced by derivatives(), dipole(), do_plots(), madness::HartreeFock< T, NDIM >::get_coulomb_potential(), initial_guess(), iterate_trotter(), load_mos(), main(), propagate(), save_mos(), solve(), and update_subspace().

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 initial_guess(), load_mos(), save_mos(), and solve().

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

Referenced by localize_PM(), SCF::localize_PM_task_kernel(), and project_ao_basis().

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

Referenced by localize_PM(), SCF::localize_PM_task_kernel(), and project_ao_basis().

tensorT madness::SCF::beps

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

vecfuncT madness::SCF::bmo

Referenced by derivatives(), dipole(), do_plots(), initial_guess(), iterate_trotter(), load_mos(), loadbal(), project(), propagate(), save_mos(), solve(), and update_subspace().

tensorT madness::SCF::bocc

Referenced by derivatives(), dipole(), do_plots(), initial_guess(), iterate_trotter(), load_mos(), save_mos(), solve(), and update_subspace().

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

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

poperatorT madness::SCF::coulop

Referenced by SCF::apply_hf_exchange(), apply_hf_exchange(), do_plots(), initial_guess(), iterate_trotter(), solve(), SCF::twoint(), and twoint().

double madness::SCF::current_energy

Referenced by load_mos(), save_mos(), solve(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

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

Referenced by SCF::apply_potential(), SCF::kinetic_energy_matrix(), kinetic_energy_matrix(), and solve().

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

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

functionT madness::SCF::mask
Molecule madness::SCF::molecule

Referenced by analyze_vectors(), core_projection(), core_projector_derivative(), madness::create_nuclear_correlation_factor(), derivatives(), dipole(), initial_guess(), load_mos(), main(), madness::MP2::MP2(), project_ao_basis(), SCF(), solve(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

CalculationParameters madness::SCF::param

Referenced by SCF::apply_potential(), apply_potential(), madness::CIS::CIS(), madness::create_nuclear_correlation_factor(), derivatives(), dipole(), do_plots(), do_step_restriction(), madness::HartreeFock< T, NDIM >::get_coulomb_potential(), initial_guess(), initial_load_bal(), iterate_trotter(), load_mos(), loadbal(), main(), make_bsh_operators(), make_nuclear_potential(), madness::MP2::MP2(), madness::HartreeFock< T, NDIM >::nemo(), madness::HartreeFock< T, NDIM >::nemos(), madness::HartreeFock< T, NDIM >::nocc(), madness::HartreeFock< T, NDIM >::orbital(), madness::HartreeFock< T, NDIM >::orbital_energy(), madness::HartreeFock< T, NDIM >::orbitals(), project(), propagate(), madness::HartreeFock< T, NDIM >::R2orbital(), madness::HartreeFock< T, NDIM >::R2orbitals(), save_mos(), SCF(), madness::TDA::setup(), solve(), update_subspace(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

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

Referenced by apply_potential(), apply_V(), madness::create_nuclear_correlation_factor(), derivatives(), do_plots(), madness::HartreeFock< T, NDIM >::get_nuclear_potential(), initial_guess(), initial_load_bal(), iterate_trotter(), loadbal(), main(), make_nuclear_potential(), SCF(), solve(), and madness::HartreeFock< T, NDIM >::value().

const int madness::SCF::vnucextra = 12
static

Referenced by initial_guess(), initial_load_bal(), and loadbal().

double madness::SCF::vtol

Referenced by analyze_vectors(), SCF::apply_potential(), apply_potential(), compute_residual(), SCF::diag_fock_matrix(), diag_fock_matrix(), initial_guess(), iterate_trotter(), SCF::localize_boys(), orthonormalize(), and solve().

XCfunctional madness::SCF::xc

Referenced by SCF::apply_potential(), apply_potential(), SCF::make_dft_energy(), SCF::make_dft_potential(), SCF(), and solve().

The documentation for this class was generated from the following files:
Generated on Fri Sep 26 2014 10:39:45 for MADNESS by   doxygen 1.8.8