qs_linres_kernel Module Reference

linres kernel functions More...

Functions/Subroutines
subroutine, public	apply_op_2 (qs_env, p_env, c0, Av)
	... More...
subroutine, public	apply_hfx (qs_env, p_env)
	Update action of TDDFPT operator on trial vectors by adding exact-exchange term. More...
subroutine, public	hfx_matrix (matrix_ks, rho_ao, qs_env, hfx_sections, external_x_data, ex)
	Add the hfx contributions to the Hamiltonian. More...
subroutine, public	apply_xc_admm (qs_env, p_env)
	... More...

Detailed Description

linres kernel functions

History

created from qs_linres_methods

Author

JGH

Function/Subroutine Documentation

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(in)	Av
	)

...

Parameters

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

Definition at line 132 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 658 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 743 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 822 of file qs_linres_kernel.F.

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