Index

B

bases (unrol_radial.Qijk attribute) built-in function unrol_radial.algebraic_unrol() unrol_radial.collect() unrol_radial.parse() unrol_radial.Qijk.__init__() unrol_radial.Qijk.eliminate() unrol_radial.Qijk.print() unrol_radial.Qijk.print_fgh() unrol_radial.Qijk.print_simple() unrol_radial.Qijk.simplify() unrol_radial.Qijk.sort() unrol_radial.Qijk.write_code() unrol_radial.unrol()

E

end (unrol_radial.Qijk attribute)

F

f (unrol_radial attribute) (unrol_radial.Qijk attribute)

file (makelist attribute) (unrol_radial attribute)

G

ga (unrol_radial.Qijk attribute)

gb (unrol_radial.Qijk attribute)

H

h (unrol_radial.Qijk attribute)

H_START (C macro)

I

i (unrol_radial.Qijk attribute)

J

j (unrol_radial.Qijk attribute)

K

k (unrol_radial.Qijk attribute)

L

libecpint::AngularIntegral (C++ class) libecpint::AngularIntegral::AngularIntegral (C++ function), [1] libecpint::AngularIntegral::clear (C++ function) libecpint::AngularIntegral::compute (C++ function) libecpint::AngularIntegral::getIntegral (C++ function), [1] libecpint::AngularIntegral::getOmegaData (C++ function), [1] libecpint::AngularIntegral::getOmegaDims (C++ function), [1] libecpint::AngularIntegral::getOmegaMults (C++ function), [1] libecpint::AngularIntegral::init (C++ function) libecpint::AngularIntegral::isZero (C++ function), [1] libecpint::AngularIntegral::makeU (C++ function) libecpint::AngularIntegral::maxL (C++ member) libecpint::AngularIntegral::uklm (C++ function) libecpint::atom_names (C++ member) libecpint::aux::gen_seq (C++ struct) libecpint::aux::gen_seq<0, Is...> (C++ struct) libecpint::aux::print_tuple (C++ function) libecpint::aux::seq (C++ struct) libecpint::BesselFunction (C++ class) libecpint::BesselFunction::BesselFunction (C++ function), [1] libecpint::BesselFunction::calculate (C++ function), [1] libecpint::BesselFunction::init (C++ function) libecpint::BesselFunction::upper_bound (C++ function) libecpint::BesselFunction::~BesselFunction (C++ function) libecpint::CAX1 (C++ member), [1] libecpint::CAX2 (C++ member), [1] libecpint::CAX3 (C++ member), [1] libecpint::check_file (C++ function) libecpint::DFAC (C++ member) libecpint::ECP (C++ struct) libecpint::ECP::addPrimitive (C++ function) libecpint::ECP::atom_id (C++ member) libecpint::ECP::center (C++ function) libecpint::ECP::center_ (C++ member) libecpint::ECP::ECP (C++ function), [1], [2] libecpint::ECP::evaluate (C++ function) libecpint::ECP::gaussians (C++ member) libecpint::ECP::getGaussian (C++ function), [1] libecpint::ECP::getL (C++ function) libecpint::ECP::getN (C++ function) libecpint::ECP::L (C++ member) libecpint::ECP::l_starts (C++ member) libecpint::ECP::min_exp (C++ member) libecpint::ECP::min_exp_l (C++ member) libecpint::ECP::N (C++ member) libecpint::ECP::noType1 (C++ function) libecpint::ECP::setPos (C++ function) libecpint::ECP::sort (C++ function) libecpint::ECPBasis (C++ struct) libecpint::ECPBasis::addECP (C++ function) libecpint::ECPBasis::addECP_from_file (C++ function) libecpint::ECPBasis::core_electrons (C++ member) libecpint::ECPBasis::ECPBasis (C++ function) libecpint::ECPBasis::getAtom (C++ function) libecpint::ECPBasis::getECP (C++ function), [1] libecpint::ECPBasis::getECPCore (C++ function) libecpint::ECPBasis::getMaxL (C++ function) libecpint::ECPBasis::getN (C++ function) libecpint::ECPIntegral (C++ class) libecpint::ECPIntegral::compute_shell_pair (C++ function) libecpint::ECPIntegral::compute_shell_pair_derivative (C++ function) libecpint::ECPIntegral::compute_shell_pair_second_derivative (C++ function) libecpint::ECPIntegral::ECPIntegral (C++ function) libecpint::ECPIntegral::estimate_type2 (C++ function) libecpint::ECPIntegral::left_shell_derivative (C++ function) libecpint::ECPIntegral::left_shell_second_derivative (C++ function) libecpint::ECPIntegral::makeC (C++ function) libecpint::ECPIntegral::mixed_second_derivative (C++ function) libecpint::ECPIntegral::nonzero (C++ member) libecpint::ECPIntegral::skipped (C++ member) libecpint::ECPIntegral::type1 (C++ function) libecpint::ECPIntegral::type2 (C++ function) libecpint::ECPIntegral::zero (C++ member) libecpint::ECPIntegrator (C++ struct) libecpint::ECPIntegrator::basis_is_set (C++ member) libecpint::ECPIntegrator::compute_first_derivs (C++ function) libecpint::ECPIntegrator::compute_integrals (C++ function) libecpint::ECPIntegrator::compute_second_derivs (C++ function) libecpint::ECPIntegrator::deriv (C++ member) libecpint::ECPIntegrator::ecp_is_set (C++ member) libecpint::ECPIntegrator::ecpint (C++ member) libecpint::ECPIntegrator::ECPIntegrator (C++ function) libecpint::ECPIntegrator::ecps (C++ member) libecpint::ECPIntegrator::first_derivs (C++ member) libecpint::ECPIntegrator::get_first_derivs (C++ function) libecpint::ECPIntegrator::get_integrals (C++ function) libecpint::ECPIntegrator::get_second_derivs (C++ function) libecpint::ECPIntegrator::init (C++ function) libecpint::ECPIntegrator::integrals (C++ member) libecpint::ECPIntegrator::maxLB (C++ member) libecpint::ECPIntegrator::min_alpha (C++ member) libecpint::ECPIntegrator::natoms (C++ member) libecpint::ECPIntegrator::ncart (C++ member) libecpint::ECPIntegrator::second_derivs (C++ member) libecpint::ECPIntegrator::set_ecp_basis (C++ function) libecpint::ECPIntegrator::set_ecp_basis_from_library (C++ function) libecpint::ECPIntegrator::set_gaussian_basis (C++ function) libecpint::ECPIntegrator::shells (C++ member) libecpint::ECPIntegrator::update_ecp_basis_coords (C++ function) libecpint::ECPIntegrator::update_gaussian_basis_coords (C++ function) libecpint::FAC (C++ member) libecpint::FAST_POW (C++ member) libecpint::FiveIndex (C++ struct) libecpint::FiveIndex::data (C++ member) libecpint::FiveIndex::dims (C++ member) libecpint::FiveIndex::FiveIndex (C++ function), [1], [2] libecpint::FiveIndex::operator() (C++ function), [1] libecpint::frobenius_norm (C++ function) libecpint::GAMMA (C++ member) libecpint::GaussianECP (C++ struct) libecpint::GaussianECP::a (C++ member) libecpint::GaussianECP::d (C++ member) libecpint::GaussianECP::GaussianECP (C++ function), [1], [2] libecpint::GaussianECP::l (C++ member) libecpint::GaussianECP::n (C++ member) libecpint::GaussianShell (C++ struct) libecpint::GaussianShell::addPrim (C++ function) libecpint::GaussianShell::am (C++ function) libecpint::GaussianShell::atom_id (C++ member) libecpint::GaussianShell::center (C++ function) libecpint::GaussianShell::centerVec (C++ member) libecpint::GaussianShell::coef (C++ function) libecpint::GaussianShell::coeffs (C++ member) libecpint::GaussianShell::copy (C++ function) libecpint::GaussianShell::exp (C++ function) libecpint::GaussianShell::exps (C++ member) libecpint::GaussianShell::GaussianShell (C++ function), [1], [2] libecpint::GaussianShell::l (C++ member) libecpint::GaussianShell::local_ptr (C++ member) libecpint::GaussianShell::localCenter (C++ member) libecpint::GaussianShell::min_exp (C++ member) libecpint::GaussianShell::ncartesian (C++ function) libecpint::GaussianShell::nprimitive (C++ function) libecpint::GCQuadrature (C++ class) libecpint::GCQuadrature::GCQuadrature (C++ function), [1] libecpint::GCQuadrature::getN (C++ function) libecpint::GCQuadrature::getX (C++ function), [1] libecpint::GCQuadrature::initGrid (C++ function) libecpint::GCQuadrature::integrate (C++ function) libecpint::GCQuadrature::maxN (C++ member) libecpint::GCQuadrature::transformRMinMax (C++ function) libecpint::GCQuadrature::transformZeroInf (C++ function) libecpint::GCQuadrature::untransformRMinMax (C++ function) libecpint::GCTYPE (C++ enum) libecpint::GCTYPE::ONEPOINT (C++ enumerator) libecpint::GCTYPE::TWOPOINT (C++ enumerator) libecpint::Heptuple (C++ type) libecpint::initFactorials (C++ function) libecpint::MAX_POW (C++ member), [1] libecpint::maxL (C++ member) libecpint::maxN (C++ member) libecpint::maxUnrol (C++ member), [1] libecpint::MIN_EXP (C++ member), [1] libecpint::operator<< (C++ function), [1] libecpint::Pair (C++ type) libecpint::pow_0 (C++ function) libecpint::pow_1 (C++ function) libecpint::pow_10 (C++ function) libecpint::pow_11 (C++ function) libecpint::pow_12 (C++ function) libecpint::pow_13 (C++ function) libecpint::pow_14 (C++ function) libecpint::pow_15 (C++ function) libecpint::pow_16 (C++ function) libecpint::pow_17 (C++ function) libecpint::pow_18 (C++ function) libecpint::pow_19 (C++ function) libecpint::pow_2 (C++ function) libecpint::pow_20 (C++ function) libecpint::pow_3 (C++ function) libecpint::pow_4 (C++ function) libecpint::pow_5 (C++ function) libecpint::pow_6 (C++ function) libecpint::pow_7 (C++ function) libecpint::pow_8 (C++ function) libecpint::pow_9 (C++ function) libecpint::pow_m1 (C++ function) libecpint::pow_m2 (C++ function) libecpint::qgen::Q0_0_0 (C++ function) libecpint::qgen::Q0_0_1 (C++ function) libecpint::qgen::Q0_0_2 (C++ function) libecpint::qgen::Q0_0_3 (C++ function) libecpint::qgen::Q0_0_4 (C++ function) libecpint::qgen::Q0_0_5 (C++ function) libecpint::qgen::Q0_1_0 (C++ function) libecpint::qgen::Q0_1_1 (C++ function) libecpint::qgen::Q0_1_2 (C++ function) libecpint::qgen::Q0_1_3 (C++ function) libecpint::qgen::Q0_1_4 (C++ function)

libecpint::qgen::Q0_1_5 (C++ function) libecpint::qgen::Q0_2_0 (C++ function) libecpint::qgen::Q0_2_1 (C++ function) libecpint::qgen::Q0_2_2 (C++ function) libecpint::qgen::Q0_2_3 (C++ function) libecpint::qgen::Q0_2_4 (C++ function) libecpint::qgen::Q0_2_5 (C++ function) libecpint::qgen::Q0_3_0 (C++ function) libecpint::qgen::Q0_3_1 (C++ function) libecpint::qgen::Q0_3_2 (C++ function) libecpint::qgen::Q0_3_3 (C++ function) libecpint::qgen::Q0_3_4 (C++ function) libecpint::qgen::Q0_3_5 (C++ function) libecpint::qgen::Q0_4_0 (C++ function) libecpint::qgen::Q0_4_1 (C++ function) libecpint::qgen::Q0_4_2 (C++ function) libecpint::qgen::Q0_4_3 (C++ function) libecpint::qgen::Q0_4_4 (C++ function) libecpint::qgen::Q0_4_5 (C++ function) libecpint::qgen::Q0_5_0 (C++ function) libecpint::qgen::Q0_5_1 (C++ function) libecpint::qgen::Q0_5_2 (C++ function) libecpint::qgen::Q0_5_3 (C++ function) libecpint::qgen::Q0_5_4 (C++ function) libecpint::qgen::Q0_5_5 (C++ function) libecpint::qgen::Q1_1_0 (C++ function) libecpint::qgen::Q1_1_1 (C++ function) libecpint::qgen::Q1_1_2 (C++ function) libecpint::qgen::Q1_1_3 (C++ function) libecpint::qgen::Q1_1_4 (C++ function) libecpint::qgen::Q1_1_5 (C++ function) libecpint::qgen::Q1_2_0 (C++ function) libecpint::qgen::Q1_2_1 (C++ function) libecpint::qgen::Q1_2_2 (C++ function) libecpint::qgen::Q1_2_3 (C++ function) libecpint::qgen::Q1_2_4 (C++ function) libecpint::qgen::Q1_2_5 (C++ function) libecpint::qgen::Q1_3_0 (C++ function) libecpint::qgen::Q1_3_1 (C++ function) libecpint::qgen::Q1_3_2 (C++ function) libecpint::qgen::Q1_3_3 (C++ function) libecpint::qgen::Q1_3_4 (C++ function) libecpint::qgen::Q1_3_5 (C++ function) libecpint::qgen::Q1_4_0 (C++ function) libecpint::qgen::Q1_4_1 (C++ function) libecpint::qgen::Q1_4_2 (C++ function) libecpint::qgen::Q1_4_3 (C++ function) libecpint::qgen::Q1_4_4 (C++ function) libecpint::qgen::Q1_4_5 (C++ function) libecpint::qgen::Q1_5_0 (C++ function) libecpint::qgen::Q1_5_1 (C++ function) libecpint::qgen::Q1_5_2 (C++ function) libecpint::qgen::Q1_5_3 (C++ function) libecpint::qgen::Q1_5_4 (C++ function) libecpint::qgen::Q1_5_5 (C++ function) libecpint::qgen::Q2_2_0 (C++ function) libecpint::qgen::Q2_2_1 (C++ function) libecpint::qgen::Q2_2_2 (C++ function) libecpint::qgen::Q2_2_3 (C++ function) libecpint::qgen::Q2_2_4 (C++ function) libecpint::qgen::Q2_2_5 (C++ function) libecpint::qgen::Q2_3_0 (C++ function) libecpint::qgen::Q2_3_1 (C++ function) libecpint::qgen::Q2_3_2 (C++ function) libecpint::qgen::Q2_3_3 (C++ function) libecpint::qgen::Q2_3_4 (C++ function) libecpint::qgen::Q2_3_5 (C++ function) libecpint::qgen::Q2_4_0 (C++ function) libecpint::qgen::Q2_4_1 (C++ function) libecpint::qgen::Q2_4_2 (C++ function) libecpint::qgen::Q2_4_3 (C++ function) libecpint::qgen::Q2_4_4 (C++ function) libecpint::qgen::Q2_4_5 (C++ function) libecpint::qgen::Q2_5_0 (C++ function) libecpint::qgen::Q2_5_1 (C++ function) libecpint::qgen::Q2_5_2 (C++ function) libecpint::qgen::Q2_5_3 (C++ function) libecpint::qgen::Q2_5_4 (C++ function) libecpint::qgen::Q2_5_5 (C++ function) libecpint::qgen::Q3_3_0 (C++ function) libecpint::qgen::Q3_3_1 (C++ function) libecpint::qgen::Q3_3_2 (C++ function) libecpint::qgen::Q3_3_3 (C++ function) libecpint::qgen::Q3_3_4 (C++ function) libecpint::qgen::Q3_3_5 (C++ function) libecpint::qgen::Q3_4_0 (C++ function) libecpint::qgen::Q3_4_1 (C++ function) libecpint::qgen::Q3_4_2 (C++ function) libecpint::qgen::Q3_4_3 (C++ function) libecpint::qgen::Q3_4_4 (C++ function) libecpint::qgen::Q3_4_5 (C++ function) libecpint::qgen::Q3_5_0 (C++ function) libecpint::qgen::Q3_5_1 (C++ function) libecpint::qgen::Q3_5_2 (C++ function) libecpint::qgen::Q3_5_3 (C++ function) libecpint::qgen::Q3_5_4 (C++ function) libecpint::qgen::Q3_5_5 (C++ function) libecpint::qgen::Q4_4_0 (C++ function) libecpint::qgen::Q4_4_1 (C++ function) libecpint::qgen::Q4_4_2 (C++ function) libecpint::qgen::Q4_4_3 (C++ function) libecpint::qgen::Q4_4_4 (C++ function) libecpint::qgen::Q4_4_5 (C++ function) libecpint::qgen::Q4_5_0 (C++ function) libecpint::qgen::Q4_5_1 (C++ function) libecpint::qgen::Q4_5_2 (C++ function) libecpint::qgen::Q4_5_3 (C++ function) libecpint::qgen::Q4_5_4 (C++ function) libecpint::qgen::Q4_5_5 (C++ function) libecpint::qgen::Q5_5_0 (C++ function) libecpint::qgen::Q5_5_1 (C++ function) libecpint::qgen::Q5_5_2 (C++ function) libecpint::qgen::Q5_5_3 (C++ function) libecpint::qgen::Q5_5_4 (C++ function) libecpint::qgen::Q5_5_5 (C++ function) libecpint::Quintuple (C++ type) libecpint::RadialIntegral (C++ class) libecpint::RadialIntegral::buildParameters (C++ function) libecpint::RadialIntegral::estimate_type2 (C++ function) libecpint::RadialIntegral::init (C++ function) libecpint::RadialIntegral::Parameters (C++ struct), [1] libecpint::RadialIntegral::Parameters::K (C++ member), [1] libecpint::RadialIntegral::Parameters::P (C++ member), [1] libecpint::RadialIntegral::Parameters::p (C++ member), [1] libecpint::RadialIntegral::Parameters::P2 (C++ member), [1] libecpint::RadialIntegral::RadialIntegral (C++ function) libecpint::RadialIntegral::type1 (C++ function) libecpint::RadialIntegral::type2 (C++ function), [1] libecpint::ROOT_PI (C++ member), [1] libecpint::SevenIndex (C++ struct) libecpint::SevenIndex::data (C++ member) libecpint::SevenIndex::dims (C++ member) libecpint::SevenIndex::mults (C++ member) libecpint::SevenIndex::operator() (C++ function), [1] libecpint::SevenIndex::SevenIndex (C++ function), [1], [2] libecpint::shell_bound (C++ function) libecpint::ShellPairData (C++ class) libecpint::ShellPairData::A (C++ member) libecpint::ShellPairData::A2 (C++ member) libecpint::ShellPairData::A_on_ecp (C++ member) libecpint::ShellPairData::Am (C++ member) libecpint::ShellPairData::B (C++ member) libecpint::ShellPairData::B2 (C++ member) libecpint::ShellPairData::B_on_ecp (C++ member) libecpint::ShellPairData::Bm (C++ member) libecpint::ShellPairData::LA (C++ member) libecpint::ShellPairData::LB (C++ member) libecpint::ShellPairData::maxLBasis (C++ member) libecpint::ShellPairData::ncartA (C++ member) libecpint::ShellPairData::ncartB (C++ member) libecpint::ShellPairData::RAB2 (C++ member) libecpint::ShellPairData::RABm (C++ member) libecpint::SINH_1 (C++ member), [1] libecpint::SMALL (C++ member), [1] libecpint::SumTerm (C++ struct) libecpint::SumTerm::ang (C++ member) libecpint::SumTerm::CA (C++ member) libecpint::SumTerm::ca_index (C++ function) libecpint::SumTerm::CB (C++ member) libecpint::SumTerm::cb_index (C++ function) libecpint::SumTerm::compare (C++ function) libecpint::SumTerm::mu (C++ member) libecpint::SumTerm::na (C++ member) libecpint::SumTerm::nb (C++ member) libecpint::SumTerm::operator< (C++ function) libecpint::SumTerm::operator<< (C++ function) libecpint::SumTerm::operator<= (C++ function) libecpint::SumTerm::operator== (C++ function) libecpint::SumTerm::radial (C++ member) libecpint::SumTerm::SA (C++ member) libecpint::SumTerm::SB (C++ member) libecpint::SumTerm::to_string (C++ function) libecpint::TAYLOR_CUT (C++ member), [1] libecpint::ThreeIndex (C++ struct) libecpint::ThreeIndex::data (C++ member) libecpint::ThreeIndex::dims (C++ member) libecpint::ThreeIndex::fill (C++ function) libecpint::ThreeIndex::operator() (C++ function), [1] libecpint::ThreeIndex::ThreeIndex (C++ function), [1], [2] libecpint::Triple (C++ type) libecpint::TWO_C_TOLERANCE (C++ member), [1] libecpint::TwoIndex (C++ struct) libecpint::TwoIndex::add (C++ function) libecpint::TwoIndex::assign (C++ function) libecpint::TwoIndex::data (C++ member) libecpint::TwoIndex::dims (C++ member) libecpint::TwoIndex::multiply (C++ function) libecpint::TwoIndex::operator() (C++ function), [1] libecpint::TwoIndex::transpose (C++ function) libecpint::TwoIndex::TwoIndex (C++ function), [1], [2], [3]

M

M_EULER (C macro) M_PI (C macro) max_am (makelist attribute)

MAX_DFAC (C macro) MAX_FAC (C macro) MAX_UNROL_AM (unrol_radial attribute)

N

N_INDEX (C macro)

P

prefix (makelist attribute)

Q

q (unrol_radial attribute)

S

size (unrol_radial.Qijk attribute)

start (unrol_radial.Qijk attribute) subq (unrol_radial.Qijk attribute)

T

terms (unrol_radial.Qijk attribute)

U

unrol_radial.algebraic_unrol() built-in function unrol_radial.collect() built-in function unrol_radial.parse() built-in function unrol_radial.Qijk (built-in class) unrol_radial.Qijk.__init__() built-in function unrol_radial.Qijk.eliminate() built-in function unrol_radial.Qijk.print() built-in function

unrol_radial.Qijk.print_fgh() built-in function unrol_radial.Qijk.print_simple() built-in function unrol_radial.Qijk.simplify() built-in function unrol_radial.Qijk.sort() built-in function unrol_radial.Qijk.write_code() built-in function unrol_radial.unrol() built-in function