atomic_charges Module Reference

simple routine to print charges for all atomic charge methods (currently mulliken, lowdin and ddapc) More...

Functions/Subroutines
subroutine, public	print_atomic_charges (particle_set, qs_kind_set, scr, title, electronic_charges, atomic_charges)
	generates a unified output format for atomic charges
subroutine, public	print_bond_orders (particle_set, scr, bond_orders)
	Print Mayer bond orders.

Detailed Description

simple routine to print charges for all atomic charge methods (currently mulliken, lowdin and ddapc)

History

Joost VandeVondele [2006.03]

Function/Subroutine Documentation

print_atomic_charges()

subroutine, public atomic_charges::print_atomic_charges	(	type(particle_type), dimension(:), intent(in)	particle_set,
		type(qs_kind_type), dimension(:), intent(in)	qs_kind_set,
		integer, intent(in)	scr,
		character(len=*), intent(in)	title,
		real(kind=dp), dimension(:, :), intent(in), optional	electronic_charges,
		real(kind=dp), dimension(:), intent(in), optional	atomic_charges
	)

generates a unified output format for atomic charges

Parameters

particle_set	...
qs_kind_set	...
scr	...
title	...
electronic_charges	(natom,nspin), the number of electrons of (so positive) per spin if (nspin==1) it is the sum of alpha and beta electrons
atomic_charges	truly the atomic charge (taking Z into account, atoms negative, no spin)

History

03.2006 created [Joost VandeVondele]

Note

charges are computed per spin in the LSD case

Definition at line 46 of file atomic_charges.F.

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print_bond_orders()

subroutine, public atomic_charges::print_bond_orders	(	type(particle_type), dimension(:), intent(in)	particle_set,
		integer, intent(in)	scr,
		real(kind=dp), dimension(:, :), intent(in)	bond_orders
	)

Print Mayer bond orders.

Parameters

particle_set	...
scr	...
bond_orders	(natom,natom)

History

12.2016 created [JGH]

Definition at line 196 of file atomic_charges.F.

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