tblite_integral_type::integral_type Type Reference

Integral container to store all overlap related integrals. More...

Data Fields
real(wp), dimension(:, :), allocatable	hamiltonian
	Effective one-electron Hamiltonian.
real(wp), dimension(:, :), allocatable	overlap
	Overlap integrals.
real(wp), dimension(:, :, :), allocatable	dipole
	Dipole moment integrals, moment operator is centered on last index.
real(wp), dimension(:, :, :), allocatable	quadrupole
	Quadrupole moment integrals, moment operator is centered on last index.
real(wp), dimension(:, :), allocatable	overlap_diat
	Diatomic frame scaled overlap integrals.

Detailed Description

Integral container to store all overlap related integrals.

---

The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/integral/type.f90