MADNESS  version 0.9
Public Types | Public Member Functions | Public Attributes | List of all members
SCF Struct Reference

#include <scf.h>

Collaboration diagram for SCF:
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Public Types

typedef madness::Function
< double, 3 > 		functionT
 
typedef std::vector< functionT > vecfuncT
 
typedef std::pair< vecfuncT,
vecfuncT > 		pairvecfuncT
 
typedef std::vector< pairvecfuncT > subspaceT
 
typedef madness::Tensor< double > tensorT
 
typedef
madness::SeparatedConvolution
< double, 3 > 		operatorT
 
typedef std::shared_ptr
< operatorT > 		poperatorT
 

Public Member Functions

 SCF (World &world, const char *filename)
 
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)
 
double PM_q (const tensorT &S, const tensorT &C, int i, int j, int lo, int nbf)
 
void localize_PM_task_kernel (tensorT &Q, std::vector< tensorT > &Svec, tensorT &C, const bool &doprint, const std::vector< int > &set, const double thetamax, tensorT &U, const double thresh)
 
tensorT 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=true)
 
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)
 
tensorT localize_boys (World &world, const vecfuncT &mo, const std::vector< int > &set, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true)
 
tensorT kinetic_energy_matrix (World &world, const vecfuncT &v)
 
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)
 
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)
 
functionT make_lda_potential (World &world, const functionT &arho)
 
functionT make_dft_potential (World &world, const vecfuncT &vf, int what)
 
double make_dft_energy (World &world, const vecfuncT &vf)
 
vecfuncT apply_potential (World &world, const tensorT &occ, const vecfuncT &amo, const vecfuncT &vf, const vecfuncT &delrho, const functionT &vlocal, double &exc, int ispin)
 
tensorT derivatives (World &world)
 
tensorT dipole (World &world)
 
void vector_stats (const std::vector< double > &v, double &rms, double &maxabsval)
 
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)
 
Tensor< double > twoint (World &world, const vecfuncT &psi)
 Compute the two-electron integrals over the provided set of orbitals. More...
 
tensorT matrix_exponential (const tensorT &A)
 
tensorT diag_fock_matrix (World &world, tensorT &fock, vecfuncT &psi, vecfuncT &Vpsi, tensorT &evals, const tensorT &occ, double thresh)
 
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)
 
void update_subspace (World &world, vecfuncT &Vpsia, vecfuncT &Vpsib, tensorT &focka, tensorT &fockb, subspaceT &subspace, tensorT &Q, double &bsh_residual, double &update_residual)
 
void solve (World &world)
 

Public Attributes

MolecularSystem molsys
 
Molecule molecule
 
SCFParameters param
 
XCfunctional xc
 
AtomicBasisSet aobasis
 
functionT vnuc
 
functionT mask
 
vecfuncT ao
 
std::vector< int > at_to_bf
 
std::vector< int > at_nbf
 
poperatorT coulop
 
std::vector< std::shared_ptr
< real_derivative_3d > > 		gradop
 
double vtol
 
double current_energy
 

Member Typedef Documentation

typedef madness::Function<double,3> SCF::functionT
typedef madness::SeparatedConvolution<double,3> SCF::operatorT
typedef std::pair<vecfuncT,vecfuncT> SCF::pairvecfuncT
typedef std::shared_ptr<operatorT> SCF::poperatorT
typedef std::vector<pairvecfuncT> SCF::subspaceT
typedef madness::Tensor<double> SCF::tensorT
typedef std::vector<functionT> SCF::vecfuncT

Constructor & Destructor Documentation

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

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

Important this is consistent with Coulomb

References madness::apply(), madness::compress(), madness::SCF::coulop, madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), madness::mul_sparse(), madness::norm_tree(), madness::reconstruct(), and madness::truncate().

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

References madness::SCF::apply_hf_exchange(), madness::SCF::core_projection(), madness::CalculationParameters::core_type, madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, madness::SCF::gradop, madness::XCfunctional::hf_exchange_coefficient(), madness::inner(), madness::XCfunctional::is_dft(), madness::XCfunctional::is_gga(), madness::XCfunctional::is_spin_polarized(), madness::SCF::make_dft_energy(), madness::SCF::make_dft_potential(), madness::mul_sparse(), madness::SCF::param, madness::START_TIMER(), madness::truncate(), madness::SCF::vtol, and madness::SCF::xc.

vecfuncT SCF::compute_residual ( World &  world,
tensorT &  occ,
tensorT &  fock,
const vecfuncT &  psi,
vecfuncT &  Vpsi,
double &  err 
)
vecfuncT SCF::core_projection ( World &  world,
const vecfuncT &  psi,
const bool  include_Bc = true 
)
double SCF::core_projector_derivative ( World &  world,
const vecfuncT &  mo,
const tensorT &  occ,
int  atom,
int  axis 
)
tensorT SCF::derivatives ( World &  world)
tensorT SCF::diag_fock_matrix ( World &  world,
tensorT &  fock,
vecfuncT &  psi,
vecfuncT &  Vpsi,
tensorT &  evals,
const tensorT &  occ,
double  thresh 
)

References madness::WorldGopInterface::broadcast(), madness::copy(), madness::END_TIMER(), mpfr::fabs(), madness::World::gop, madness::inner(), madness::SCF::matrix_exponential(), madness::matrix_inner(), max, mpfr::min(), madness::normalize(), rot, madness::START_TIMER(), std::swap(), madness::sygv(), madness::transform(), madness::transpose(), madness::truncate(), and madness::SCF::vtol.

double SCF::DIP ( const tensorT &  dip,
int  i,
int  j,
int  k,
int  l 
)
inline
tensorT SCF::dipole ( World &  world)
void SCF::do_plots ( World &  world)
void SCF::initial_guess ( World &  world)
void SCF::initial_load_bal ( World &  world)
tensorT SCF::kinetic_energy_matrix ( World &  world,
const vecfuncT &  v 
)

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

void SCF::load_mos ( World &  world)
void SCF::loadbal ( World &  world,
functionT &  arho,
functionT &  brho,
functionT &  arho_old,
functionT &  brho_old,
subspaceT &  subspace 
)
tensorT SCF::localize_boys ( World &  world,
const vecfuncT &  mo,
const std::vector< int > &  set,
const double  thresh = 1e-9,
const double  thetamax = 0.5,
const bool  randomize = true 
)

References madness::WorldGopInterface::broadcast(), c, madness::copy(), mpfr::cos(), madness::SCF::DIP(), doit(), madness::drot(), madness::drot3(), madness::END_TIMER(), mpfr::fabs(), madness::g, madness::World::gop, madness::matrix_inner(), max, madness::mul_sparse(), madness::print(), madness::RandomValue< double >(), madness::World::rank(), mpfr::sin(), madness::START_TIMER(), mpfr::sum(), madness::transpose(), and madness::SCF::vtol.

tensorT 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 = true 
)
void SCF::localize_PM_task_kernel ( tensorT &  Q,
std::vector< tensorT > &  Svec,
tensorT &  C,
const bool &  doprint,
const std::vector< int > &  set,
const double  thetamax,
tensorT &  U,
const double  thresh 
)

References a(), mpfr::acos(), madness::SCF::at_nbf, madness::SCF::at_to_bf, C, c, mpfr::cos(), madness::drot(), mpfr::fabs(), max, mpfr::min(), madness::Molecule::natom(), madness::print(), mpfr::sin(), sqrt(), and mpfr::sum().

std::vector<poperatorT> SCF::make_bsh_operators ( World &  world,
const tensorT &  evals 
)
functionT SCF::make_density ( World &  world,
const tensorT &  occ,
const vecfuncT &  v 
)
double SCF::make_dft_energy ( World &  world,
const vecfuncT &  vf 
)

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

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

References madness::SCF::xc.

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

References madness::END_TIMER(), madness::SCF::kinetic_energy_matrix(), madness::matrix_inner(), madness::START_TIMER(), and madness::transpose().

functionT SCF::make_lda_potential ( World &  world,
const functionT &  arho 
)
void SCF::make_nuclear_potential ( World &  world)
tensorT SCF::matrix_exponential ( const tensorT &  A)

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

double SCF::PM_q ( const tensorT &  S,
const tensorT &  C,
int  i,
int  j,
int  lo,
int  nbf 
)

References C, and mu.

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

References madness::transform().

void SCF::save_mos ( World &  world)
void SCF::set_protocol ( World &  world,
double  thresh 
)
void SCF::solve ( World &  world)
Tensor< double > SCF::twoint ( World &  world,
const vecfuncT &  psi 
)

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(), madness::SCF::coulop, madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_thresh(), 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 
)
void SCF::vector_stats ( const std::vector< double > &  v,
double &  rms,
double &  maxabsval 
)

References sqrt().

Member Data Documentation

vecfuncT SCF::ao
AtomicBasisSet SCF::aobasis
std::vector<int> SCF::at_nbf
std::vector<int> SCF::at_to_bf
poperatorT SCF::coulop
double SCF::current_energy
std::vector< std::shared_ptr<real_derivative_3d> > SCF::gradop
functionT SCF::mask
Molecule SCF::molecule
MolecularSystem SCF::molsys
SCFParameters SCF::param

Referenced by madness::Nemo::Nemo().

functionT SCF::vnuc
double SCF::vtol
XCfunctional SCF::xc
The documentation for this struct was generated from the following files:
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