se_fock_matrix_coulomb Module Reference

Module that collects all Coulomb parts of the fock matrix construction. More...

Functions/Subroutines
subroutine, public	build_fock_matrix_coulomb (qs_env, ks_matrix, matrix_p, energy, calculate_forces, store_int_env)
	Construction of the Coulomb part of the Fock matrix.
subroutine, public	build_fock_matrix_coulomb_lr (qs_env, ks_matrix, matrix_p, energy, calculate_forces, store_int_env)
	Long-Range part for SE Coulomb interactions.
subroutine, public	build_fock_matrix_coul_lr_r3 (qs_env, ks_matrix, matrix_p, energy, calculate_forces)
	Construction of the residual part (1/R^3) of the Coulomb long-range term of the Fock matrix The 1/R^3 correction works in real-space strictly on the zero-cell, in order to avoid more parameters to be provided in the input..

Detailed Description

Module that collects all Coulomb parts of the fock matrix construction.

Author

Teodoro Laino (05.2009) [tlaino] - split and module reorganization

History

Teodoro Laino (04.2008) [tlaino] - University of Zurich : d-orbitals Teodoro Laino (09.2008) [tlaino] - University of Zurich : Speed-up Teodoro Laino (09.2008) [tlaino] - University of Zurich : Periodic SE Teodoro Laino (05.2009) [tlaino] - Stress Tensor

Function/Subroutine Documentation

build_fock_matrix_coulomb()

subroutine, public se_fock_matrix_coulomb::build_fock_matrix_coulomb	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of the Coulomb part of the Fock matrix.

Parameters

qs_env	...
ks_matrix	...
matrix_p	...
energy	...
calculate_forces	...
store_int_env	...

Author

JGH

Definition at line 118 of file se_fock_matrix_coulomb.F.

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build_fock_matrix_coulomb_lr()

subroutine, public se_fock_matrix_coulomb::build_fock_matrix_coulomb_lr	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Long-Range part for SE Coulomb interactions.

Parameters

qs_env	...
ks_matrix	...
matrix_p	...
energy	...
calculate_forces	...
store_int_env	...

Date

08.2008 [created]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 474 of file se_fock_matrix_coulomb.F.

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build_fock_matrix_coul_lr_r3()

subroutine, public se_fock_matrix_coulomb::build_fock_matrix_coul_lr_r3	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces
	)

Construction of the residual part (1/R^3) of the Coulomb long-range term of the Fock matrix The 1/R^3 correction works in real-space strictly on the zero-cell, in order to avoid more parameters to be provided in the input..

Parameters

qs_env	...
ks_matrix	...
matrix_p	...
energy	...
calculate_forces	...

Author

Teodoro Laino [tlaino] - 12.2008

Definition at line 1196 of file se_fock_matrix_coulomb.F.

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