Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice summation in real space. These integrals are e.g. needed in periodic RI for RPA, GW. More...

Functions/Subroutines
subroutine, public	build_2c_coulomb_matrix_kp (matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
	...

subroutine, public	build_2c_coulomb_matrix_kp_small_cell (v_k, qs_env, kpoints, size_lattice_sum, basis_type, ikp_start, ikp_end)
	...

Detailed Description

Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice summation in real space. These integrals are e.g. needed in periodic RI for RPA, GW.

History: 2018.05 created [Jan Wilhelm]

Author: Jan Wilhelm

Function/Subroutine Documentation

◆ build_2c_coulomb_matrix_kp()

subroutine, public kpoint_coulomb_2c::build_2c_coulomb_matrix_kp	(	type(dbcsr_p_type), dimension(:, :), pointer	matrix_v_kp,
		type(kpoint_type), pointer	kpoints,
		character(len=*), intent(in)	basis_type,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer	size_lattice_sum,
		integer	operator_type,
		integer	ikp_start,
		integer	ikp_end
	)

...

Parameters

matrix_v_kp	...
kpoints	...
basis_type	...
cell	...
particle_set	...
qs_kind_set	...
atomic_kind_set	...
size_lattice_sum	...
operator_type	...
ikp_start	...
ikp_end	...

Definition at line 74 of file kpoint_coulomb_2c.F.

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◆ build_2c_coulomb_matrix_kp_small_cell()

subroutine, public kpoint_coulomb_2c::build_2c_coulomb_matrix_kp_small_cell	(	complex(kind=dp), dimension(:, :, :)	v_k,
		type(qs_environment_type), pointer	qs_env,
		type(kpoint_type), pointer	kpoints,
		integer	size_lattice_sum,
		character(len=*), intent(in)	basis_type,
		integer	ikp_start,
		integer	ikp_end
	)

...