xc_oct_m::xc_t Type Reference

Detailed Description

Definition at line 188 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
type(xc_cam_t), public	cam
	Coulomb-attenuating method parameters for hybrid functionals. More...
type(xc_lrc_t), public	lrc
	Long-range corrected kernel. More...

Private Member Functions
procedure	compute_exchange => xc_compute_exchange

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 Function/Subroutine Documentation

compute_exchange()

procedure xc_oct_m::xc_t::compute_exchange

private

Definition at line 211 of file xc.F90.

Member Data Documentation

family

integer, public xc_oct_m::xc_t::family

the families present

Definition at line 190 of file xc.F90.

flags

integer, public xc_oct_m::xc_t::flags

flags of the xc functional

Definition at line 191 of file xc.F90.

kernel_family

integer, public xc_oct_m::xc_t::kernel_family

Definition at line 192 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 193 of file xc.F90.

kernel

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

Definition at line 196 of file xc.F90.

cam

type(xc_cam_t), public xc_oct_m::xc_t::cam

Coulomb-attenuating method parameters for hybrid functionals.

Definition at line 197 of file xc.F90.

lrc

type(xc_lrc_t), public xc_oct_m::xc_t::lrc

Long-range corrected kernel.

Definition at line 198 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 200 of file xc.F90.

xc_density_correction

integer xc_oct_m::xc_t::xc_density_correction

private

Definition at line 201 of file xc.F90.

xcd_optimize_cutoff

logical xc_oct_m::xc_t::xcd_optimize_cutoff

private

Definition at line 202 of file xc.F90.

xcd_ncutoff

real(real64) xc_oct_m::xc_t::xcd_ncutoff

private

Definition at line 203 of file xc.F90.

xcd_minimum

logical xc_oct_m::xc_t::xcd_minimum

private

Definition at line 204 of file xc.F90.

xcd_normalize

logical xc_oct_m::xc_t::xcd_normalize

private

Definition at line 205 of file xc.F90.

parallel

logical xc_oct_m::xc_t::parallel

private

Definition at line 206 of file xc.F90.

quantities

type(internal_quantities_t) xc_oct_m::xc_t::quantities

private

Definition at line 208 of file xc.F90.

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

• xc/xc.F90