iao_analysis.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	iao_analysis::iao_calculate_dmat

Modules
module	iao_analysis
	Calculate intrinsic atomic orbitals and analyze wavefunctions.

Functions/Subroutines
subroutine, public	iao_analysis::iao_wfn_analysis (qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
	...
subroutine, public	iao_analysis::iao_charges (p_matrix, charges)
	compute the atomic charges (orthogonal basis)
subroutine, public	iao_analysis::print_center_spread (moments, nocc, print_section, iounit)
	prints charge center and spreads for all orbitals