Overview of package aobasis

routines defining and dealing with atomic orbitals on a low level

ai_angmom
Calculation of the angular momentum integrals over Cartesian Gaussian-type functions.
ai_contraction
Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace matrices to get forces Block copy and add matrices
ai_contraction_sphi
Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi which is part of the gto_basis_set_type
ai_coulomb
Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).
ai_coulomb_test
Test of Electron Repulsion Routines (ERI)
ai_derivatives
Calculate the first derivative of an integral block.
ai_elec_field
Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).
ai_eri_debug
Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).
ai_fermi_contact
Calculation of the Fermi contact integrals over Cartesian Gaussian-type functions.
ai_kinetic
Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions.
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
ai_onecenter
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ai_oneelectron
Calculation of general three-center integrals over Cartesian Gaussian-type functions and a spherical operator centered at position C
ai_operator_ra2m
Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b] Ra is the postion of center a
ai_operators_r12
Calculation of integrals over Cartesian Gaussian-type functions for different r12 operators: 1/r12, erf(omega*r12/r12), erfc(omega*r12/r12), exp(-omega*r12^2)/r12 and exp(-omega*r12^2)
ai_os_rr
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ai_overlap
Calculation of the overlap integrals over Cartesian Gaussian-type functions.
ai_overlap3
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ai_overlap3_debug
Three-center integrals over Cartesian Gaussian-type functions
ai_overlap_aabb
Calculation of the overlap integrals over Cartesian Gaussian-type functions.
ai_overlap_debug
Two-center overlap integrals over Cartesian Gaussian-type functions
ai_overlap_ppl
Calculation of three-center overlap integrals over Cartesian Gaussian-type functions for the second term V(ppl) of the local part of the Goedecker pseudopotential (GTH):
ai_spin_orbit
Calculation of spin orbit integrals over Cartesian Gaussian-type functions
ai_verfc
Build up the nuclear potential part of the core Hamiltonian matrix in the case of an allelectron calculation by computing the nuclear attraction integral matrix and the integral matrix . The integrals can be rewritten as the three-center Coulomb integrals with a primitive s-type Gaussian function c multiplied by a factor N.
ao_util
All kind of helpfull little routines
basis_set_container_types
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basis_set_types
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orbital_pointers
Provides Cartesian and spherical orbital pointers and indices
orbital_symbols
orbital_symbols
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
soft_basis_set
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sto_ng
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