qs_linres_kernel Module Reference

linres kernel functions More...

Functions/Subroutines
subroutine, public	apply_hxc_kernel_kp (qs_env, kpp1_env, rho1_ao_kp, v1_ao_kp)
	Apply the periodic GPW Hartree-XC kernel to a K-point AO density response.
subroutine, public	apply_op_2 (qs_env, p_env, c0, av)
	...
subroutine, public	apply_hfx (qs_env, p_env)
	Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
subroutine, public	hfx_matrix (matrix_ks, rho_ao, qs_env, hfx_sections, external_x_data, ex)
	Add the hfx contributions to the Hamiltonian.
subroutine, public	apply_xc_admm (qs_env, p_env)
	...

Detailed Description

linres kernel functions

History

created from qs_linres_methods

Author

JGH

Function/Subroutine Documentation

apply_hxc_kernel_kp()

subroutine, public qs_linres_kernel::apply_hxc_kernel_kp	(	type(qs_environment_type), pointer	qs_env,
		type(qs_kpp1_env_type), intent(inout)	kpp1_env,
		type(dbcsr_p_type), dimension(:, :), intent(in)	rho1_ao_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	v1_ao_kp )

Apply the periodic GPW Hartree-XC kernel to a K-point AO density response.

Parameters

qs_env	Ground-state QS environment defining the density and XC kernel.
kpp1_env	Persistent XC derivative data at the ground-state density.
rho1_ao_kp	Real-space image matrices of the spin-resolved density response.
v1_ao_kp	Real-space image matrices of the resulting Hartree-XC potential response.

The input is the physical density response, including occupations and irreducible K-point weights. Consequently, unlike the occupied-virtual linear-response path, no closed-shell factor of two is introduced here.

Definition at line 129 of file qs_linres_kernel.F.

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apply_op_2()

subroutine, public qs_linres_kernel::apply_op_2	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		type(cp_fm_type), dimension(:), intent(in)	c0,
		type(cp_fm_type), dimension(:), intent(inout)	av )

...

Parameters

qs_env	...
p_env	...
c0	...
Av	...

Definition at line 286 of file qs_linres_kernel.F.

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apply_hfx()

subroutine, public qs_linres_kernel::apply_hfx	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env )

Update action of TDDFPT operator on trial vectors by adding exact-exchange term.

Parameters

qs_env	...
p_env	...

History

• 11.2019 adapted from tddfpt_apply_hfx

Definition at line 807 of file qs_linres_kernel.F.

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hfx_matrix()

subroutine, public qs_linres_kernel::hfx_matrix	(	type(dbcsr_p_type), dimension(:), target	matrix_ks,
		type(dbcsr_p_type), dimension(:), target	rho_ao,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	hfx_sections,
		type(hfx_type), dimension(:, :), optional, target	external_x_data,
		real(kind=dp), optional	ex )

Add the hfx contributions to the Hamiltonian.

Parameters

matrix_ks	...
rho_ao	...
qs_env	...
hfx_sections	...
external_x_data	...
ex	...

Note

Simplified version of subroutine hfx_ks_matrix()

Definition at line 892 of file qs_linres_kernel.F.

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apply_xc_admm()

subroutine, public qs_linres_kernel::apply_xc_admm	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env )

...

Parameters

qs_env	...
p_env	...

Definition at line 971 of file qs_linres_kernel.F.

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