qs_overlap Module Reference

Calculation of overlap matrix, its derivatives and forces. More...

Data Types
interface	create_sab_matrix

Functions/Subroutines
subroutine, public	build_overlap_matrix (ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
	Calculation of the overlap matrix over Cartesian Gaussian functions.
subroutine, public	build_overlap_matrix_simple (ks_env, matrix_s, basis_set_list_a, basis_set_list_b, sab_nl)
	Calculation of the overlap matrix over Cartesian Gaussian functions.
subroutine, public	build_overlap_force (ks_env, force, basis_type_a, basis_type_b, sab_nl, matrix_p, matrixkp_p)
	Calculation of the force contribution from an overlap matrix over Cartesian Gaussian functions.

Detailed Description

Calculation of overlap matrix, its derivatives and forces.

History

JGH: removed printing routines JGH: upgraded to unique routine for overlaps JGH: Add specific routine for 'forces only' Major refactoring for new overlap routines JGH: Kpoints JGH: openMP refactoring

Author

Matthias Krack (03.09.2001,25.06.2003)

Function/Subroutine Documentation

build_overlap_matrix()

subroutine, public qs_overlap::build_overlap_matrix	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrixkp_s,
		character(len=*), intent(in), optional	matrix_name,
		integer, intent(in), optional	nderivative,
		character(len=*), intent(in)	basis_type_a,
		character(len=*), intent(in)	basis_type_b,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		logical, intent(in), optional	calculate_forces,
		type(dbcsr_type), optional, pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrixkp_p
	)

Calculation of the overlap matrix over Cartesian Gaussian functions.

Parameters

ks_env	the QS env
matrix_s	The overlap matrix to be calculated (optional)
matrixkp_s	The overlap matrices to be calculated (kpoints, optional)
matrix_name	The name of the overlap matrix (i.e. for output)
nderivative	Derivative with respect to basis origin
basis_type_a	basis set to be used for bra in <a|b>
basis_type_b	basis set to be used for ket in <a|b>
sab_nl	pair list (must be consistent with basis sets!)
calculate_forces	(optional) ...
matrix_p	density matrix for force calculation (optional)
matrixkp_p	density matrix for force calculation with k_points (optional)

Date

11.03.2002

History

Enlarged functionality of this routine. Now overlap matrices based on different basis sets can be calculated, taking into account also mixed overlaps NOTE: the pointer to the overlap matrix must now be put into its corresponding env outside of this routine [Manuel Guidon] Generalized for derivatives and force calculations [JHU] Kpoints, returns overlap matrices in real space index form

Author

MK

Version

1.0

Definition at line 117 of file qs_overlap.F.

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build_overlap_matrix_simple()

subroutine, public qs_overlap::build_overlap_matrix_simple	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_a,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_b,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl
	)

Calculation of the overlap matrix over Cartesian Gaussian functions.

Parameters

ks_env	the QS env
matrix_s	The overlap matrix to be calculated
basis_set_list_a	basis set list to be used for bra in <a|b>
basis_set_list_b	basis set list to be used for ket in <a|b>
sab_nl	pair list (must be consistent with basis sets!)

Date

11.03.2016

History

Simplified version of build_overlap_matrix

Author

MK

Version

1.0

Definition at line 556 of file qs_overlap.F.

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build_overlap_force()

subroutine, public qs_overlap::build_overlap_force	(	type(qs_ks_env_type), pointer	ks_env,
		real(kind=dp), dimension(:, :), intent(inout)	force,
		character(len=*), intent(in)	basis_type_a,
		character(len=*), intent(in)	basis_type_b,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(dbcsr_type), optional	matrix_p,
		type(dbcsr_p_type), dimension(:), optional	matrixkp_p
	)

Calculation of the force contribution from an overlap matrix over Cartesian Gaussian functions.

Parameters

ks_env	the QS environment
force	holds the calcuated force Tr(P dS/dR)
basis_type_a	basis set to be used for bra in <a|b>
basis_type_b	basis set to be used for ket in <a|b>
sab_nl	pair list (must be consistent with basis sets!)
matrix_p	density matrix for force calculation
matrixkp_p	...

Date

11.03.2002

History

Enlarged functionality of this routine. Now overlap matrices based on different basis sets can be calculated, taking into account also mixed overlaps NOTE: the pointer to the overlap matrix must now be put into its corresponding env outside of this routine [Manuel Guidon] Generalized for derivatives and force calculations [JHU] This special version is only for forces [07.07.2014, JGH]

Author

MK/JGH

Version

1.0

Definition at line 782 of file qs_overlap.F.

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