qs_dftb_matrices Module Reference

Calculation of Overlap and Hamiltonian matrices in DFTB. More...

Functions/Subroutines
subroutine, public	build_dftb_matrices (qs_env, para_env, calculate_forces)
	...
subroutine, public	build_dftb_ks_matrix (qs_env, calculate_forces, just_energy)
	...
subroutine, public	build_dftb_overlap (qs_env, nderivative, matrix_s)
	...

Variables
integer, dimension(16), parameter	orbptr = (/0, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3/)

Detailed Description

Calculation of Overlap and Hamiltonian matrices in DFTB.

Author

JGH

Function/Subroutine Documentation

build_dftb_matrices()

subroutine, public qs_dftb_matrices::build_dftb_matrices	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
para_env	...
calculate_forces	...

Definition at line 97 of file qs_dftb_matrices.F.

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build_dftb_ks_matrix()

subroutine, public qs_dftb_matrices::build_dftb_ks_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

qs_env	...
calculate_forces	...
just_energy	...

Definition at line 489 of file qs_dftb_matrices.F.

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build_dftb_overlap()

subroutine, public qs_dftb_matrices::build_dftb_overlap	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	nderivative,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s
	)

...

Parameters

qs_env	...
nderivative	...
matrix_s	...

Definition at line 654 of file qs_dftb_matrices.F.

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Variable Documentation

orbptr

integer, dimension(16), parameter qs_dftb_matrices::orbptr = (/0, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3/)

Definition at line 80 of file qs_dftb_matrices.F.