Functions/Subroutines
subroutine, public	create_kernel_env (kernel_env, xc_section, is_rks_triplets, rho_struct_sub, lsd_singlets, do_excitations, sub_env, qs_env)
	Create kernel environment. More...

subroutine, public	create_fxc_kernel (rho_struct, fxc_rspace, xc_section, is_rks_triplets, sub_env, qs_env)
	Create the xc kernel potential for the approximate Fxc kernel model. More...

Function/Subroutine Documentation

◆ create_kernel_env()

subroutine, public qs_kernel_methods::create_kernel_env	(	type(full_kernel_env_type), intent(inout)	kernel_env,
		type(section_vals_type), intent(in), pointer	xc_section,
		logical, intent(in)	is_rks_triplets,
		type(qs_rho_type), pointer	rho_struct_sub,
		logical, intent(in), optional	lsd_singlets,
		logical, intent(in), optional	do_excitations,
		type(tddfpt_subgroup_env_type), intent(in), optional	sub_env,
		type(qs_environment_type), intent(in), optional, pointer	qs_env
	)

Create kernel environment.

Parameters

kernel_env	kernel environment (allocated and initialised on exit)
xc_section	input section which defines an exchange-correlation functional
is_rks_triplets	indicates that the triplet excited states calculation using spin-unpolarised molecular orbitals has been requested
rho_struct_sub	ground state charge density, if not associated on input, it will be associated on output
lsd_singlets	...
do_excitations	...
sub_env	parallel group environment
qs_env	...

History

02.2017 created [Sergey Chulkov]
06.2018 the charge density needs to be provided via a dummy argument [Sergey Chulkov]

Definition at line 71 of file qs_kernel_methods.F.

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subroutine, public qs_kernel_methods::create_fxc_kernel	(	type(qs_rho_type), pointer	rho_struct,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rspace,
		type(section_vals_type), intent(in), pointer	xc_section,
		logical, intent(in)	is_rks_triplets,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(qs_environment_type), intent(in), pointer	qs_env
	)

Create the xc kernel potential for the approximate Fxc kernel model.

Parameters

Definition at line 228 of file qs_kernel_methods.F.

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