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
- ...
- 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
- ...
- ai_overlap
- Calculation of the overlap integrals over Cartesian Gaussian-type functions.
- ai_overlap3
- ...
- 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
- aux_basis_set
- ...
- basis_set_container_types
- ...
- basis_set_types
- ...
- 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
- ...
- sto_ng
- ...