atom_operators.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	atom_operators
	Calculate the atomic operator matrices.

Functions/Subroutines
subroutine, public	atom_operators::atom_int_setup (integrals, basis, potential, eri_coulomb, eri_exchange, all_nu)
	Set up atomic integrals.
subroutine, public	atom_operators::atom_ppint_setup (integrals, basis, potential)
	...
subroutine, public	atom_operators::atom_relint_setup (integrals, basis, reltyp, zcore, alpha)
	...
subroutine, public	atom_operators::atom_basis_projection_overlap (ovlap, basis_a, basis_b)
	Calculate overlap matrix between two atomic basis sets.
subroutine, public	atom_operators::atom_int_release (integrals)
	Release memory allocated for atomic integrals (valence electrons).
subroutine, public	atom_operators::atom_ppint_release (integrals)
	Release memory allocated for atomic integrals (core electrons).
subroutine, public	atom_operators::atom_relint_release (integrals)
	Release memory allocated for atomic integrals (relativistic effects).
subroutine, public	atom_operators::calculate_model_potential (modpot, grid, zcore)
	Calculate model potential. It is useful to guess atomic orbitals.