gbasis
latest
Getting Started
Install
Python Interface
Gaussian basis sets
Computing an integral involving the electron density
Constructing a one-body operator from a real-space potential
Developing on GBasis
Publishing Contributions
Python API
C++ Backend API
gbasis
Docs
»
Index
Edit on GitHub
Index
B
|
C
|
D
|
F
|
G
|
I
|
J
|
L
|
M
|
N
B
binom (C++ function)
boys_function (C++ function)
boys_function_array (C++ function)
BOYS_MAX_M (C macro)
C
cart_to_pure_low (C++ function)
cholesky (C++ function)
cit (C++ function)
compute_gpt_center (C++ function)
compute_grid_nucpot (C++ function)
D
dist_sq (C++ function)
dtaylor (C++ function)
F
fac (C++ function)
fac2 (C++ function)
G
GB1DMGridDensityFn (C++ class)
GB1DMGridDensityFn::add (C++ function)
GB1DMGridDensityFn::compute_fock_from_pot (C++ function)
GB1DMGridDensityFn::compute_point_from_dm (C++ function)
GB1DMGridDensityFn::GB1DMGridDensityFn (C++ function)
GB1DMGridDensityFn::reset (C++ function)
GB1DMGridFn (C++ class)
GB1DMGridFn::compute_fock_from_pot (C++ function)
GB1DMGridFn::compute_point_from_dm (C++ function)
GB1DMGridFn::GB1DMGridFn (C++ function)
GB1DMGridGGAFn (C++ class)
GB1DMGridGGAFn::compute_fock_from_pot (C++ function)
GB1DMGridGGAFn::compute_point_from_dm (C++ function)
GB1DMGridGGAFn::GB1DMGridGGAFn (C++ function)
GB1DMGridGradientFn (C++ class)
GB1DMGridGradientFn::add (C++ function)
GB1DMGridGradientFn::compute_fock_from_pot (C++ function)
GB1DMGridGradientFn::compute_point_from_dm (C++ function)
GB1DMGridGradientFn::GB1DMGridGradientFn (C++ function)
,
[1]
GB1DMGridGradientFn::offset (C++ member)
GB1DMGridGradientFn::offset_h1 (C++ member)
GB1DMGridGradientFn::offset_l1 (C++ member)
GB1DMGridGradientFn::poly_work (C++ member)
GB1DMGridGradientFn::reset (C++ function)
GB1DMGridHessianFn (C++ class)
GB1DMGridHessianFn::add (C++ function)
GB1DMGridHessianFn::compute_fock_from_pot (C++ function)
GB1DMGridHessianFn::compute_point_from_dm (C++ function)
GB1DMGridHessianFn::GB1DMGridHessianFn (C++ function)
GB1DMGridHessianFn::reset (C++ function)
GB1DMGridKineticFn (C++ class)
GB1DMGridKineticFn::add (C++ function)
GB1DMGridKineticFn::compute_fock_from_pot (C++ function)
GB1DMGridKineticFn::compute_point_from_dm (C++ function)
GB1DMGridKineticFn::GB1DMGridKineticFn (C++ function)
GB1DMGridKineticFn::reset (C++ function)
GB1DMGridMGGAFn (C++ class)
GB1DMGridMGGAFn::add (C++ function)
GB1DMGridMGGAFn::compute_fock_from_pot (C++ function)
GB1DMGridMGGAFn::compute_point_from_dm (C++ function)
GB1DMGridMGGAFn::GB1DMGridMGGAFn (C++ function)
GB1DMGridMGGAFn::reset (C++ function)
GB1ExpGridFn (C++ class)
GB1ExpGridFn::compute_point_from_exp (C++ function)
GB1ExpGridFn::GB1ExpGridFn (C++ function)
GB1ExpGridFn::nfn (C++ member)
GB1ExpGridOrbGradientFn (C++ class)
GB1ExpGridOrbGradientFn::add (C++ function)
GB1ExpGridOrbGradientFn::compute_point_from_exp (C++ function)
GB1ExpGridOrbGradientFn::GB1ExpGridOrbGradientFn (C++ function)
GB1ExpGridOrbGradientFn::iorbs (C++ member)
GB1ExpGridOrbGradientFn::norb (C++ member)
GB1ExpGridOrbGradientFn::offset (C++ member)
GB1ExpGridOrbGradientFn::offset_h1 (C++ member)
GB1ExpGridOrbGradientFn::offset_l1 (C++ member)
GB1ExpGridOrbGradientFn::poly_work (C++ member)
GB1ExpGridOrbGradientFn::reset (C++ function)
GB1ExpGridOrbitalFn (C++ class)
GB1ExpGridOrbitalFn::add (C++ function)
GB1ExpGridOrbitalFn::compute_point_from_exp (C++ function)
GB1ExpGridOrbitalFn::GB1ExpGridOrbitalFn (C++ function)
GB1ExpGridOrbitalFn::iorbs (C++ member)
GB1ExpGridOrbitalFn::norb (C++ member)
GB1ExpGridOrbitalFn::offset (C++ member)
GB1ExpGridOrbitalFn::poly_work (C++ member)
GB1ExpGridOrbitalFn::reset (C++ function)
GB1GridFn (C++ class)
GB1GridFn::add (C++ function)
GB1GridFn::cart_to_pure (C++ function)
GB1GridFn::dim_output (C++ member)
GB1GridFn::dim_work (C++ member)
GB1GridFn::GB1GridFn (C++ function)
GB1GridFn::get_dim_output (C++ function)
GB1GridFn::get_dim_work (C++ function)
GB1GridFn::get_shell_type0 (C++ function)
GB1GridFn::i1p (C++ member)
GB1GridFn::point (C++ member)
GB1GridFn::r0 (C++ member)
GB1GridFn::reset (C++ function)
GB1GridFn::shell_type0 (C++ member)
GB2AttractionIntegral (C++ class)
GB2AttractionIntegral::add (C++ function)
GB2AttractionIntegral::GB2AttractionIntegral (C++ function)
GB2AttractionIntegral::laplace_of_potential (C++ function)
GB2AttractionIntegral::~GB2AttractionIntegral (C++ function)
GB2DMGridFn (C++ class)
GB2DMGridFn::add (C++ function)
GB2DMGridFn::cart_to_pure (C++ function)
GB2DMGridFn::GB2DMGridFn (C++ function)
GB2DMGridFn::get_shell_type0 (C++ function)
GB2DMGridFn::get_shell_type1 (C++ function)
GB2DMGridFn::i2p (C++ member)
GB2DMGridFn::point (C++ member)
GB2DMGridFn::r0 (C++ member)
GB2DMGridFn::r1 (C++ member)
GB2DMGridFn::reset (C++ function)
GB2DMGridFn::shell_type0 (C++ member)
GB2DMGridFn::shell_type1 (C++ member)
GB2DMGridHartreeFn (C++ class)
GB2DMGridHartreeFn::add (C++ function)
GB2DMGridHartreeFn::GB2DMGridHartreeFn (C++ function)
GB2DMGridHartreeFn::~GB2DMGridHartreeFn (C++ function)
GB2ErfAttractionIntegral (C++ class)
GB2ErfAttractionIntegral::GB2ErfAttractionIntegral (C++ function)
GB2ErfAttractionIntegral::get_mu (C++ function)
GB2ErfAttractionIntegral::laplace_of_potential (C++ function)
GB2GaussAttractionIntegral (C++ class)
GB2GaussAttractionIntegral::GB2GaussAttractionIntegral (C++ function)
GB2GaussAttractionIntegral::get_alpha (C++ function)
GB2GaussAttractionIntegral::get_c (C++ function)
GB2GaussAttractionIntegral::laplace_of_potential (C++ function)
GB2Integral (C++ class)
GB2Integral::add (C++ function)
GB2Integral::cart_to_pure (C++ function)
GB2Integral::GB2Integral (C++ function)
GB2Integral::get_shell_type0 (C++ function)
GB2Integral::get_shell_type1 (C++ function)
GB2Integral::i2p (C++ member)
GB2Integral::r0 (C++ member)
GB2Integral::r1 (C++ member)
GB2Integral::reset (C++ function)
GB2Integral::shell_type0 (C++ member)
GB2Integral::shell_type1 (C++ member)
GB2KineticIntegral (C++ class)
GB2KineticIntegral::add (C++ function)
GB2KineticIntegral::GB2KineticIntegral (C++ function)
GB2MomentIntegral (C++ class)
GB2MomentIntegral::add (C++ function)
GB2MomentIntegral::GB2MomentIntegral (C++ function)
GB2NuclearAttractionIntegral (C++ class)
GB2NuclearAttractionIntegral::GB2NuclearAttractionIntegral (C++ function)
GB2NuclearAttractionIntegral::laplace_of_potential (C++ function)
GB2OverlapIntegral (C++ class)
GB2OverlapIntegral::add (C++ function)
GB2OverlapIntegral::GB2OverlapIntegral (C++ function)
GB4DeltaIntegralLibInt (C++ class)
GB4DeltaIntegralLibInt::GB4DeltaIntegralLibInt (C++ function)
GB4DeltaIntegralLibInt::laplace_of_potential (C++ function)
GB4DIntegralLibInt (C++ class)
GB4DIntegralLibInt::add (C++ function)
GB4DIntegralLibInt::GB4DIntegralLibInt (C++ function)
GB4DIntegralLibInt::laplace_of_potential (C++ function)
GB4DIntegralLibInt::reset (C++ function)
GB4DIntegralLibInt::~GB4DIntegralLibInt (C++ function)
GB4ElectronRepulsionIntegralLibInt (C++ class)
GB4ElectronRepulsionIntegralLibInt::GB4ElectronRepulsionIntegralLibInt (C++ function)
GB4ElectronRepulsionIntegralLibInt::laplace_of_potential (C++ function)
GB4ErfIntegralLibInt (C++ class)
GB4ErfIntegralLibInt::GB4ErfIntegralLibInt (C++ function)
GB4ErfIntegralLibInt::get_mu (C++ function)
GB4ErfIntegralLibInt::laplace_of_potential (C++ function)
GB4GaussIntegralLibInt (C++ class)
GB4GaussIntegralLibInt::GB4GaussIntegralLibInt (C++ function)
GB4GaussIntegralLibInt::get_alpha (C++ function)
GB4GaussIntegralLibInt::get_c (C++ function)
GB4GaussIntegralLibInt::laplace_of_potential (C++ function)
GB4Integral (C++ class)
GB4Integral::add (C++ function)
GB4Integral::cart_to_pure (C++ function)
GB4Integral::GB4Integral (C++ function)
GB4Integral::get_shell_type0 (C++ function)
GB4Integral::get_shell_type1 (C++ function)
GB4Integral::get_shell_type2 (C++ function)
GB4Integral::get_shell_type3 (C++ function)
GB4Integral::r0 (C++ member)
GB4Integral::r1 (C++ member)
GB4Integral::r2 (C++ member)
GB4Integral::r3 (C++ member)
GB4Integral::reset (C++ function)
GB4Integral::shell_type0 (C++ member)
GB4Integral::shell_type1 (C++ member)
GB4Integral::shell_type2 (C++ member)
GB4Integral::shell_type3 (C++ member)
GB4IntegralLibInt (C++ class)
GB4IntegralLibInt::add (C++ function)
GB4IntegralLibInt::GB4IntegralLibInt (C++ function)
GB4IntegralLibInt::laplace_of_potential (C++ function)
GB4IntegralLibInt::reset (C++ function)
GB4IntegralLibInt::~GB4IntegralLibInt (C++ function)
GB4IntegralWrapper (C++ class)
GB4IntegralWrapper::compute (C++ function)
GB4IntegralWrapper::compute_diagonal (C++ function)
GB4IntegralWrapper::GB4IntegralWrapper (C++ function)
,
[1]
GB4IntegralWrapper::get_2index_slice (C++ function)
GB4IntegralWrapper::get_nbasis (C++ function)
GB4IntegralWrapper::select_2index (C++ function)
GB4IntegralWrapper::~GB4IntegralWrapper (C++ function)
GB4IntraDensIntegralLibInt (C++ class)
GB4IntraDensIntegralLibInt::GB4IntraDensIntegralLibInt (C++ function)
GB4IntraDensIntegralLibInt::laplace_of_potential (C++ function)
GB4RAlphaIntegralLibInt (C++ class)
GB4RAlphaIntegralLibInt::GB4RAlphaIntegralLibInt (C++ function)
GB4RAlphaIntegralLibInt::get_alpha (C++ function)
GB4RAlphaIntegralLibInt::laplace_of_potential (C++ function)
gb_overlap_int1d (C++ function)
GBasis (C++ class)
GBasis::alphas (C++ member)
GBasis::centers (C++ member)
GBasis::compute_four_index (C++ function)
GBasis::compute_grid_point1 (C++ function)
GBasis::compute_grid_point2 (C++ function)
GBasis::compute_two_index (C++ function)
GBasis::con_coeffs (C++ member)
GBasis::GBasis (C++ function)
,
[1]
GBasis::get_basis_offsets (C++ function)
GBasis::get_max_shell_type (C++ function)
GBasis::get_nbasis (C++ function)
GBasis::get_nscales (C++ function)
GBasis::get_prim_offsets (C++ function)
GBasis::get_scales (C++ function)
GBasis::get_shell_lookup (C++ function)
GBasis::init_scales (C++ function)
GBasis::ncenter (C++ member)
GBasis::normalization (C++ function)
GBasis::nprim_total (C++ member)
GBasis::nprims (C++ member)
GBasis::nshell (C++ member)
GBasis::r0 (C++ member)
GBasis::r1 (C++ member)
GBasis::r2 (C++ member)
GBasis::r3 (C++ member)
GBasis::shell_map (C++ member)
GBasis::shell_types (C++ member)
GBasis::shift_center (C++ function)
GBasis::~GBasis (C++ function)
GBCalculator (C++ class)
GBCalculator::GBCalculator (C++ function)
,
[1]
GBCalculator::get_max_nbasis (C++ function)
GBCalculator::get_max_shell_type (C++ function)
GBCalculator::get_nwork (C++ function)
GBCalculator::get_work (C++ function)
GBCalculator::max_nbasis (C++ member)
GBCalculator::max_shell_type (C++ member)
GBCalculator::nwork (C++ member)
GBCalculator::swap_work (C++ function)
GBCalculator::work_cart (C++ member)
GBCalculator::work_pure (C++ member)
GBCalculator::~GBCalculator (C++ function)
get_max_shell_type (C++ function)
get_shell_nbasis (C++ function)
gob_cart_normalization (C++ function)
gob_pure_normalization (C++ function)
GOBasis (C++ class)
GOBasis::compute_delta_repulsion (C++ function)
GOBasis::compute_electron_repulsion (C++ function)
GOBasis::compute_erf_attraction (C++ function)
GOBasis::compute_erf_repulsion (C++ function)
GOBasis::compute_gauss_attraction (C++ function)
GOBasis::compute_gauss_repulsion (C++ function)
GOBasis::compute_grid1_dm (C++ function)
GOBasis::compute_grid1_exp (C++ function)
GOBasis::compute_grid1_fock (C++ function)
GOBasis::compute_grid1_grad_exp (C++ function)
GOBasis::compute_grid2_dm (C++ function)
GOBasis::compute_intra_density (C++ function)
GOBasis::compute_kinetic (C++ function)
GOBasis::compute_multipole_moment (C++ function)
GOBasis::compute_nuclear_attraction (C++ function)
GOBasis::compute_overlap (C++ function)
GOBasis::compute_ralpha_repulsion (C++ function)
GOBasis::GOBasis (C++ function)
GOBasis::normalization (C++ function)
gpt_coeff (C++ function)
I
iter_pow1_inc (C++ function)
IterGB1 (C++ class)
IterGB1::alpha0 (C++ member)
IterGB1::con_coeff (C++ member)
IterGB1::ibasis0 (C++ member)
IterGB1::inc_prim (C++ function)
IterGB1::inc_shell (C++ function)
IterGB1::iprim0 (C++ member)
IterGB1::ishell0 (C++ member)
IterGB1::IterGB1 (C++ function)
,
[1]
IterGB1::nprim0 (C++ member)
IterGB1::oprim0 (C++ member)
IterGB1::r0 (C++ member)
IterGB1::scales0 (C++ member)
IterGB1::shell_type0 (C++ member)
IterGB1::store (C++ function)
IterGB1::update_prim (C++ function)
IterGB1::update_shell (C++ function)
IterGB2 (C++ class)
IterGB2::alpha0 (C++ member)
IterGB2::alpha1 (C++ member)
IterGB2::con_coeff (C++ member)
IterGB2::dot (C++ function)
IterGB2::ibasis0 (C++ member)
IterGB2::ibasis1 (C++ member)
IterGB2::inc_prim (C++ function)
IterGB2::inc_shell (C++ function)
IterGB2::iprim0 (C++ member)
IterGB2::iprim1 (C++ member)
IterGB2::ishell0 (C++ member)
IterGB2::ishell1 (C++ member)
IterGB2::IterGB2 (C++ function)
,
[1]
IterGB2::nprim0 (C++ member)
IterGB2::nprim1 (C++ member)
IterGB2::oprim0 (C++ member)
IterGB2::oprim1 (C++ member)
IterGB2::r0 (C++ member)
IterGB2::r1 (C++ member)
IterGB2::scales0 (C++ member)
IterGB2::scales1 (C++ member)
IterGB2::shell_type0 (C++ member)
IterGB2::shell_type1 (C++ member)
IterGB2::store (C++ function)
IterGB2::update_prim (C++ function)
IterGB2::update_shell (C++ function)
IterGB4 (C++ class)
IterGB4::alpha0 (C++ member)
IterGB4::alpha1 (C++ member)
IterGB4::alpha2 (C++ member)
IterGB4::alpha3 (C++ member)
IterGB4::con_coeff (C++ member)
IterGB4::ibasis0 (C++ member)
IterGB4::ibasis1 (C++ member)
IterGB4::ibasis2 (C++ member)
IterGB4::ibasis3 (C++ member)
IterGB4::inc_prim (C++ function)
IterGB4::inc_shell (C++ function)
IterGB4::iprim0 (C++ member)
IterGB4::iprim1 (C++ member)
IterGB4::iprim2 (C++ member)
IterGB4::iprim3 (C++ member)
IterGB4::ishell0 (C++ member)
IterGB4::ishell1 (C++ member)
IterGB4::ishell2 (C++ member)
IterGB4::ishell3 (C++ member)
IterGB4::ishell3_max (C++ member)
IterGB4::IterGB4 (C++ function)
,
[1]
IterGB4::nprim0 (C++ member)
IterGB4::nprim1 (C++ member)
IterGB4::nprim2 (C++ member)
IterGB4::nprim3 (C++ member)
IterGB4::oprim0 (C++ member)
IterGB4::oprim1 (C++ member)
IterGB4::oprim2 (C++ member)
IterGB4::oprim3 (C++ member)
IterGB4::r0 (C++ member)
IterGB4::r1 (C++ member)
IterGB4::r2 (C++ member)
IterGB4::r3 (C++ member)
IterGB4::scales0 (C++ member)
IterGB4::scales1 (C++ member)
IterGB4::scales2 (C++ member)
IterGB4::scales3 (C++ member)
IterGB4::shell_type0 (C++ member)
IterGB4::shell_type1 (C++ member)
IterGB4::shell_type2 (C++ member)
IterGB4::shell_type3 (C++ member)
IterGB4::store (C++ function)
IterGB4::update_prim (C++ function)
IterGB4::update_shell (C++ function)
IterPow1 (C++ class)
IterPow1::ibasis0 (C++ member)
IterPow1::inc (C++ function)
IterPow1::n0 (C++ member)
IterPow1::reset (C++ function)
IterPow2 (C++ class)
IterPow2::ibasis0 (C++ member)
IterPow2::ibasis1 (C++ member)
IterPow2::inc (C++ function)
IterPow2::n0 (C++ member)
IterPow2::n1 (C++ member)
IterPow2::offset (C++ member)
IterPow2::reset (C++ function)
J
jfac (C++ function)
L
libint_arg_t (C++ class)
libint_arg_t::alpha (C++ member)
libint_arg_t::am (C++ member)
libint_arg_t::r (C++ member)
M
MAX_NCART_CUMUL (C macro)
MAX_NCART_CUMUL_D (C macro)
MAX_NCART_CUMUL_DD (C macro)
MAX_SHELL_TYPE (C macro)
N
nuclear_attraction_helper (C++ function)
Read the Docs
v: latest
Versions
latest
stable
Downloads
htmlzip
On Read the Docs
Project Home
Builds
Free document hosting provided by
Read the Docs
.