mulliken.f90 File Reference

Provides Mulliken population analysis. More...

Modules
module	tblite_wavefunction_mulliken
	Wavefunction analysis via Mulliken populations.

Functions/Subroutines
subroutine, public	tblite_wavefunction_mulliken::get_mulliken_shell_charges (bas, smat, pmat, n0sh, qsh)
subroutine, public	tblite_wavefunction_mulliken::get_mulliken_atomic_multipoles (bas, mpmat, pmat, mpat)
subroutine, public	tblite_wavefunction_mulliken::get_molecular_dipole_moment (mol, qat, dpat, dpmom)
subroutine, public	tblite_wavefunction_mulliken::get_molecular_quadrupole_moment (mol, qat, dpat, qpat, qpmom)
subroutine, public	tblite_wavefunction_mulliken::get_mayer_bond_orders (bas, smat, pmat, mbo)
	Evaluate Wiberg/Mayer bond orders.
subroutine, public	tblite_wavefunction_mulliken::get_mayer_bond_orders_uhf (bas, smat, pmat, mbo)
	Evaluate Wiberg/Mayer bond orders.

Detailed Description

Provides Mulliken population analysis.