Collection of variables required to evaluate adiabatic TDDFPT kernel. More...

Data Fields
type(xc_rho_set_type), pointer	xc_rho_set => Null()

type(xc_rho_set_type), pointer	xc_rho1_set => Null()

type(xc_derivative_set_type)	xc_deriv_set
	first and second derivatives of exchange-correlation functional

logical	do_exck
	XC input section.

type(section_vals_type), pointer	xc_section => Null()

type(xc_rho_cflags_type)	xc_rho1_cflags
	flags which indicate required components of the exchange-correlation functional (density, gradient, etc)

integer	deriv_method_id
	the method used to compute position derivatives of densities and potentials

integer	rho_smooth_id
	the density smoothing method

real(kind=dp)	alpha
	scaling coefficients in the linear combination: K = alpha * K_{\alpha,\alpha} + beta * K_{\alpha,\beta}

real(kind=dp)	beta

logical	deriv2_analytic
	flags for finite differences/analytic XC kernels

logical	deriv3_analytic

type(lri_environment_type), pointer	lri_env => Null()

type(lri_density_type), pointer	lri_density => Null()

type(hfx_type), dimension(:, :), pointer	x_data => Null()

type(section_vals_type), pointer	hfxsr_section => Null()

type(admm_type), pointer	admm_env => Null()

type(admm_control_type), pointer	admm_control => NULL()

Detailed Description

Collection of variables required to evaluate adiabatic TDDFPT kernel.

History

12.2016 created [Sergey Chulkov]

Definition at line 46 of file qs_kernel_types.F.

Field Documentation

◆ xc_rho_set

type(xc_rho_set_type), pointer qs_kernel_types::full_kernel_env_type::xc_rho_set => Null()

Definition at line 48 of file qs_kernel_types.F.

◆ xc_rho1_set

type(xc_rho_set_type), pointer qs_kernel_types::full_kernel_env_type::xc_rho1_set => Null()

Definition at line 50 of file qs_kernel_types.F.

◆ xc_deriv_set

type(xc_derivative_set_type) qs_kernel_types::full_kernel_env_type::xc_deriv_set

first and second derivatives of exchange-correlation functional

Definition at line 52 of file qs_kernel_types.F.

◆ do_exck

logical qs_kernel_types::full_kernel_env_type::do_exck

XC input section.

Definition at line 54 of file qs_kernel_types.F.

◆ xc_section

type(section_vals_type), pointer qs_kernel_types::full_kernel_env_type::xc_section => Null()

Definition at line 55 of file qs_kernel_types.F.

◆ xc_rho1_cflags

type(xc_rho_cflags_type) qs_kernel_types::full_kernel_env_type::xc_rho1_cflags

flags which indicate required components of the exchange-correlation functional (density, gradient, etc)

Definition at line 58 of file qs_kernel_types.F.

◆ deriv_method_id

integer qs_kernel_types::full_kernel_env_type::deriv_method_id

the method used to compute position derivatives of densities and potentials

Definition at line 60 of file qs_kernel_types.F.

◆ rho_smooth_id

integer qs_kernel_types::full_kernel_env_type::rho_smooth_id

the density smoothing method

Definition at line 62 of file qs_kernel_types.F.

◆ alpha

real(kind=dp) qs_kernel_types::full_kernel_env_type::alpha

scaling coefficients in the linear combination: K = alpha * K_{\alpha,\alpha} + beta * K_{\alpha,\beta}

Definition at line 65 of file qs_kernel_types.F.

◆ beta

real(kind=dp) qs_kernel_types::full_kernel_env_type::beta

Definition at line 65 of file qs_kernel_types.F.

◆ deriv2_analytic

logical qs_kernel_types::full_kernel_env_type::deriv2_analytic

flags for finite differences/analytic XC kernels

Definition at line 67 of file qs_kernel_types.F.

◆ deriv3_analytic

logical qs_kernel_types::full_kernel_env_type::deriv3_analytic

Definition at line 68 of file qs_kernel_types.F.

◆ lri_env

type(lri_environment_type), pointer qs_kernel_types::full_kernel_env_type::lri_env => Null()

Definition at line 70 of file qs_kernel_types.F.

◆ lri_density

type(lri_density_type), pointer qs_kernel_types::full_kernel_env_type::lri_density => Null()

Definition at line 71 of file qs_kernel_types.F.

◆ x_data

type(hfx_type), dimension(:, :), pointer qs_kernel_types::full_kernel_env_type::x_data => Null()

Definition at line 73 of file qs_kernel_types.F.

◆ hfxsr_section

type(section_vals_type), pointer qs_kernel_types::full_kernel_env_type::hfxsr_section => Null()

Definition at line 74 of file qs_kernel_types.F.

◆ admm_env

type(admm_type), pointer qs_kernel_types::full_kernel_env_type::admm_env => Null()

Definition at line 75 of file qs_kernel_types.F.

◆ admm_control

type(admm_control_type), pointer qs_kernel_types::full_kernel_env_type::admm_control => NULL()

Definition at line 76 of file qs_kernel_types.F.

The documentation for this type was generated from the following file:

qs_kernel_types.F

Data Fields