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xc_oct_m::xc_t Type Reference

Detailed Description

Definition at line 178 of file xc.F90.

Public Attributes

integer, public family
 the families present More...
 
integer, public flags
 flags of the xc functional More...
 
integer, public kernel_family
 
type(xc_functional_t), dimension(2, 2), public functional
 (FUNC_X,:) => exchange, (FUNC_C,:) => correlation (:,1) => unpolarized, (:,2) => polarized More...
 
type(xc_functional_t), dimension(2, 2), public kernel
 
real(real64), public kernel_lrc_alpha
 long-range correction alpha parameter for kernel in solids More...
 
real(real64), public cam_omega
 Cam coefficients omega, alpha, beta. More...
 
real(real64), public cam_alpha
 amount of EXX to add for the hybrids More...
 
real(real64), public cam_beta
 
real(real64), dimension(3), public cam_ext
 external CAM parameters to add for the hybrids More...
 

Private Attributes

logical use_gi_ked
 should we use the gauge-independent kinetic energy density? More...
 
integer xc_density_correction
 
logical xcd_optimize_cutoff
 
real(real64) xcd_ncutoff
 
logical xcd_minimum
 
logical xcd_normalize
 
logical parallel
 
type(internal_quantities_t) quantities
 

Member Data Documentation

◆ family

integer, public xc_oct_m::xc_t::family

the families present

Definition at line 180 of file xc.F90.

◆ flags

integer, public xc_oct_m::xc_t::flags

flags of the xc functional

Definition at line 181 of file xc.F90.

◆ kernel_family

integer, public xc_oct_m::xc_t::kernel_family

Definition at line 182 of file xc.F90.

◆ functional

type(xc_functional_t), dimension(2,2), public xc_oct_m::xc_t::functional

(FUNC_X,:) => exchange, (FUNC_C,:) => correlation (:,1) => unpolarized, (:,2) => polarized

Definition at line 183 of file xc.F90.

◆ kernel

type(xc_functional_t), dimension(2,2), public xc_oct_m::xc_t::kernel

Definition at line 186 of file xc.F90.

◆ kernel_lrc_alpha

real(real64), public xc_oct_m::xc_t::kernel_lrc_alpha

long-range correction alpha parameter for kernel in solids

Definition at line 187 of file xc.F90.

◆ cam_omega

real(real64), public xc_oct_m::xc_t::cam_omega

Cam coefficients omega, alpha, beta.

Definition at line 189 of file xc.F90.

◆ cam_alpha

real(real64), public xc_oct_m::xc_t::cam_alpha

amount of EXX to add for the hybrids

Definition at line 190 of file xc.F90.

◆ cam_beta

real(real64), public xc_oct_m::xc_t::cam_beta

Definition at line 191 of file xc.F90.

◆ cam_ext

real(real64), dimension(3), public xc_oct_m::xc_t::cam_ext

external CAM parameters to add for the hybrids

Definition at line 192 of file xc.F90.

◆ use_gi_ked

logical xc_oct_m::xc_t::use_gi_ked
private

should we use the gauge-independent kinetic energy density?

Definition at line 194 of file xc.F90.

◆ xc_density_correction

integer xc_oct_m::xc_t::xc_density_correction
private

Definition at line 196 of file xc.F90.

◆ xcd_optimize_cutoff

logical xc_oct_m::xc_t::xcd_optimize_cutoff
private

Definition at line 197 of file xc.F90.

◆ xcd_ncutoff

real(real64) xc_oct_m::xc_t::xcd_ncutoff
private

Definition at line 198 of file xc.F90.

◆ xcd_minimum

logical xc_oct_m::xc_t::xcd_minimum
private

Definition at line 199 of file xc.F90.

◆ xcd_normalize

logical xc_oct_m::xc_t::xcd_normalize
private

Definition at line 200 of file xc.F90.

◆ parallel

logical xc_oct_m::xc_t::parallel
private

Definition at line 201 of file xc.F90.

◆ quantities

type(internal_quantities_t) xc_oct_m::xc_t::quantities
private

Definition at line 203 of file xc.F90.

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