tblite_wavefunction_mulliken Module Reference

Wavefunction analysis via Mulliken populations. More...

Functions/Subroutines
subroutine, public	get_mulliken_shell_charges (bas, smat, pmat, n0sh, qsh)
subroutine, public	get_mulliken_atomic_multipoles (bas, mpmat, pmat, mpat)
subroutine, public	get_mulliken_shell_multipoles (bas, mpmat, pmat, mpsh)
subroutine, public	get_molecular_dipole_moment (mol, qat, dpat, dpmom)
subroutine, public	get_molecular_quadrupole_moment (mol, qat, dpat, qpat, qpmom)
subroutine, public	get_mayer_bond_orders (mol, bas, smat, pmat, mbo)
	Evaluate Wiberg/Mayer bond orders including factor 2 scaling for open-shell cases.

Detailed Description

Wavefunction analysis via Mulliken populations.

Function/Subroutine Documentation

get_mayer_bond_orders()

subroutine, public tblite_wavefunction_mulliken::get_mayer_bond_orders	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	smat,
		real(wp), dimension(:, :, :), intent(in)	pmat,
		real(wp), dimension(:, :, :), intent(out)	mbo )

Evaluate Wiberg/Mayer bond orders including factor 2 scaling for open-shell cases.

Parameters

[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	smat	Overlap matrix
[in]	pmat	Density matrix
[out]	mbo	Wiberg/Mayer bond orders