qs_mfp Module Reference

Functions/Subroutines
subroutine, public	mfp_aat (vcd_env, qs_env)
	...
subroutine, public	mfp_build_operator_gauge_dependent (vcd_env, qs_env, alpha)
	...
subroutine, public	mfp_build_operator_gauge_independent (vcd_env, qs_env, alpha)
	...
subroutine, public	mfp_response (vcd_env, p_env, qs_env, alpha)
	Get the dC/dB using the vcd_envop_dB.
subroutine, public	multiply_by_position (matrix, qs_kind_set, particle_set, basis_type, sab_nl, direction, basis_function_nu, gauge_origin)
	Take matrix < mu | ^O^ | nu > and multiply the blocks with the positions of the basis functions. The matrix consists of blocks (iatom, jatom) corresponding to (mu, nu). With basis_function_nu = .TRUE. we have to multiply each block by particle_set(jatom)r(delta) With basis_function_nu = .FALSE. we have to multiply each block by particle_set(iatom)r(delta)

Function/Subroutine Documentation

mfp_aat()

subroutine, public qs_mfp::mfp_aat	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

vcd_env	...
qs_env	...

Author

Edward Ditler

Definition at line 89 of file qs_mfp.F.

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mfp_build_operator_gauge_dependent()

subroutine, public qs_mfp::mfp_build_operator_gauge_dependent	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env,
		integer	alpha
	)

...

Parameters

vcd_env	...
qs_env	...
alpha	...

Author

Edward Ditler

Definition at line 521 of file qs_mfp.F.

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mfp_build_operator_gauge_independent()

subroutine, public qs_mfp::mfp_build_operator_gauge_independent	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env,
		integer	alpha
	)

...

Parameters

vcd_env	...
qs_env	...
alpha	...

Author

Edward Ditler

Definition at line 847 of file qs_mfp.F.

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mfp_response()

subroutine, public qs_mfp::mfp_response	(	type(vcd_env_type)	vcd_env,
		type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	alpha
	)

Get the dC/dB using the vcd_envop_dB.

Parameters

vcd_env	...
p_env	...
qs_env	...
alpha	...

Author

Edward Ditler

Definition at line 1149 of file qs_mfp.F.

multiply_by_position()

subroutine, public qs_mfp::multiply_by_position	(	type(dbcsr_type)	matrix,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		character(len=*), intent(in)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		integer	direction,
		logical	basis_function_nu,
		real(dp), dimension(3), optional	gauge_origin
	)

Take matrix < mu | ^O^ | nu > and multiply the blocks with the positions of the basis functions. The matrix consists of blocks (iatom, jatom) corresponding to (mu, nu). With basis_function_nu = .TRUE. we have to multiply each block by particle_set(jatom)r(delta) With basis_function_nu = .FALSE. we have to multiply each block by particle_set(iatom)r(delta)

Parameters

matrix	The matrix we are operating on
qs_kind_set	Needed to set up the basis_sets
particle_set	Needed for the coordinates
basis_type	Needed to set up the basis_sets
sab_nl	The supplied neighborlist
direction	The index of the nuclear position we are multiplying by
basis_function_nu	Determines whether we multiply by R^nu or R^mu
gauge_origin	The gauge origin, if we do distributed gauge

Author

Edward Ditler

Definition at line 1254 of file qs_mfp.F.

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