qs_operators_ao Module Reference

Functions/Subroutines
subroutine, public	build_exp_ikr_matrix (qs_env, op_sm_set, kvec, sab_orb_external, basis_type, force_periodic, cell_external)
	Build real and imaginary AO matrices for exp(i*k*r).
subroutine, public	build_lin_mom_matrix (qs_env, matrix, minimum_image)
	Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
subroutine, public	build_ang_mom_matrix (qs_env, matrix, rc)
	Calculation of the angular momentum matrix over Cartesian Gaussian functions.

Detailed Description

History

created 07.2005

Author

MI (07.2005)

Function/Subroutine Documentation

build_exp_ikr_matrix()

subroutine, public qs_operators_ao::build_exp_ikr_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :)	op_sm_set,
		real(kind=dp), dimension(:, :), intent(in)	kvec,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb_external,
		character(len=*), optional	basis_type,
		logical, optional	force_periodic,
		type(cell_type), optional, pointer	cell_external
	)

Build real and imaginary AO matrices for exp(i*k*r).

Parameters

qs_env	...
op_sm_set	op_sm_set(1, i) is the cosine matrix and op_sm_set(2, i) is the sine matrix for kvec(:, i)
kvec	Cartesian wave vectors, one column for each output matrix pair
sab_orb_external	optional neighbor list used instead of the default orbital list
basis_type	optional basis-set name
force_periodic	temporarily use all three periodic directions
cell_external	optional cell used for coordinate folding and periodicity

Author

CP2K developers

Note

The cosine and sine matrices must be preallocated with matching symmetric DBCSR topology. The matrices are overwritten from zero and only canonical atom-pair blocks are written.

Definition at line 73 of file qs_operators_ao.F.

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build_lin_mom_matrix()

subroutine, public qs_operators_ao::build_lin_mom_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix,
		logical, intent(in), optional	minimum_image
	)

Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.

Parameters

qs_env	...
matrix	...
minimum_image	take into account only the first neighbors in the lists

Date

27.02.2009

Author

VW

Version

1.0

Definition at line 274 of file qs_operators_ao.F.

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build_ang_mom_matrix()

subroutine, public qs_operators_ao::build_ang_mom_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix,
		real(dp), dimension(:), intent(in)	rc
	)

Calculation of the angular momentum matrix over Cartesian Gaussian functions.

Parameters

qs_env	...
matrix	...
rc	...

Date

27.02.2009

Author

VW

Version

1.0

Definition at line 512 of file qs_operators_ao.F.

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