mulliken Module Reference

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

Functions/Subroutines
subroutine, public	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 More...
subroutine, public	compute_charges (p_matrix, s_matrix, charges, para_env)
	compute the mulliken charges More...
subroutine, public	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 More...
subroutine, public	atom_trace (amat, bmat, factor, atrace)
	Compute partial trace of product of two matrices. More...

Detailed Description

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

Author

Joost VandeVondele March 2003

Function/Subroutine Documentation

mulliken_restraint()

subroutine, public mulliken::mulliken_restraint	(	type(mulliken_restraint_type), intent(in)	mulliken_restraint_control,
		type(mp_para_env_type), pointer	para_env,
		type(dbcsr_type), pointer	s_matrix,
		type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		real(kind=dp), optional	energy,
		real(kind=dp), optional	order_p,
		type(dbcsr_p_type), dimension(:), optional, pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:), optional, pointer	w_matrix
	)

computes the energy and density matrix derivate of a constraint on the mulliken charges

optional outputs: computes energy (added) contribution to KS matrix (added) contribution to W matrix (added)

Parameters

mulliken_restraint_control	additional parameters needed to control the restraint
para_env	para_env of the matrices
s_matrix,p_matrix	: containing the respective quantities
p_matrix	...
energy	...
order_p	...
ks_matrix	...
w_matrix	...

History

06.2004 created [Joost VandeVondele]

Note

contribution to the KS matrix is derivative wrt P contribution to the W matrix is derivate wrt S (sign?) needed for orbital and ionic forces respectively

Definition at line 71 of file mulliken.F.

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compute_charges()

subroutine, public mulliken::compute_charges	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_type), pointer	s_matrix,
		real(kind=dp), dimension(:, :), pointer	charges,
		type(mp_para_env_type), pointer	para_env
	)

compute the mulliken charges

Parameters

p_matrix,s_matrix,para_env	...
s_matrix	...
charges	previously allocated with the right size (natom,nspin)
para_env	...

History

06.2004 created [Joost VandeVondele]

Note

charges are computed per spin in the LSD case

Definition at line 215 of file mulliken.F.

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compute_bond_order()

subroutine, public mulliken::compute_bond_order	(	type(dbcsr_type)	psmat,
		type(dbcsr_type)	spmat,
		real(kind=dp), dimension(:, :)	bond_order
	)

compute Mayer bond orders for a single spin channel for complete result sum up over all spins and multiply by Nspin

Parameters

psmat	...
spmat	...
bond_order	...

History

12.2016 created [JGH]

Definition at line 656 of file mulliken.F.

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atom_trace()

subroutine, public mulliken::atom_trace	(	type(dbcsr_type), pointer	amat,
		type(dbcsr_type), pointer	bmat,
		real(kind=dp), intent(in)	factor,
		real(kind=dp), dimension(:), pointer	atrace
	)

Compute partial trace of product of two matrices.

Parameters

amat	...
bmat	...
factor	...
atrace	...

History

06.2004 created [Joost VandeVondele]

Note

charges are computed per spin in the LSD case

Definition at line 914 of file mulliken.F.

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