mulliken.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	mulliken::mulliken_charges
interface	mulliken::ao_charges

Modules
module	mulliken
	compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]

Functions/Subroutines
subroutine, public	mulliken::mulliken_restraint (mulliken_restraint_control, para_env, s_matrix, p_matrix, energy, order_p, ks_matrix, w_matrix)
	computes the energy and density matrix derivate of a constraint on the mulliken charges
subroutine, public	mulliken::compute_charges (p_matrix, s_matrix, charges, para_env)
	compute the mulliken charges
subroutine, public	mulliken::compute_bond_order (psmat, spmat, bond_order)
	compute Mayer bond orders for a single spin channel for complete result sum up over all spins and multiply by Nspin
subroutine, public	mulliken::atom_trace (amat, bmat, factor, atrace)
	Compute partial trace of product of two matrices.