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, partition, columns)
	Mulliken shell charges from full or column-distributed matrices.
subroutine, public	tblite_wavefunction_mulliken::get_mulliken_atomic_multipoles (bas, mpmat, pmat, mpat, partition, columns)
	Atomic multipoles from full or column-distributed matrices.
subroutine, public	tblite_wavefunction_mulliken::get_mulliken_shell_multipoles (bas, mpmat, pmat, mpsh)
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 (mol, bas, smat, pmat, mbo, partition)
	Evaluate Wiberg/Mayer bond orders including factor 2 scaling for open-shell cases.
subroutine, public	tblite_wavefunction_mulliken::contract_mayer_columns (bas, ps, pst, mbo, columns, transposed)
	Contract owned PS columns with the corresponding rows into atom pairs. Distributed callers supply the rows as columns of the transposed product.

Detailed Description

Provides Mulliken population analysis.

Modules