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Data Fields
xc_rho_set_types::xc_rho_set_type Type Reference

represent a density, with all the representation and data needed to perform a functional evaluation More...

Data Fields

integer, dimension(2, 3) local_bounds = -1
 
real(kind=dp) rho_cutoff = EPSILON(0.0_dp)
 
real(kind=dp) drho_cutoff = EPSILON(0.0_dp)
 
real(kind=dp) tau_cutoff = EPSILON(0.0_dp)
 
type(xc_rho_cflags_type) owns = xc_rho_cflags_type()
 
type(xc_rho_cflags_type) has = xc_rho_cflags_type()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rho => NULL()
 
type(cp_3d_r_cp_type), dimension(3) drho = cp_3d_r_cp_type()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous norm_drho => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rho_1_3 => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous tau => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rhoa => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rhob => NULL()
 
type(cp_3d_r_cp_type), dimension(3) drhoa = cp_3d_r_cp_type()
 
type(cp_3d_r_cp_type), dimension(3) drhob = cp_3d_r_cp_type()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous norm_drhoa => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous norm_drhob => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rhoa_1_3 => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous rhob_1_3 => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous tau_a => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous tau_b => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous laplace_rho => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous laplace_rhoa => NULL()
 
real(kind=dp), dimension(:, :, :), pointer, contiguous laplace_rhob => NULL()
 

Detailed Description

represent a density, with all the representation and data needed to perform a functional evaluation

Parameters
local_boundsthe part of the 3d array on which the functional is computed
ownswhich components are owned by this structure (and should be deallocated
haswhich components are present and up to date
rhothe density
drhothe gradient of the density (x,y and z direction)
norm_drhothe norm of the gradient of the density
rhoa,rhobspin alpha and beta parts of the density in the LSD case
drhoa,drhobgradient of the spin alpha and beta parts of the density in the LSD case (x,y and z direction)
norm_drhoa,norm_drhobnorm of the gradient of rhoa and rhob
rho_1_3: rho^(1.0_dp/3.0_dp)
rhoa_1_3, rhob_1_3: rhoa^(1.0_dp/3.0_dp), rhob^(1.0_dp/3.0_dp)
tauthe kinetic (KohnSham) part of rho
tau_athe kinetic (KohnSham) part of rhoa
tau_bthe kinetic (KohnSham) part of rhob
Note
the use of 3d arrays is the result of trying to use only basic types (to be generic and independent from the method), and avoiding copies using the actual structure. only the part defined by local bounds is guaranteed to be present, and it is the only meaningful part.
History
11.2003 created [fawzi & thomas] 12.2008 added laplace parts [mguidon]
Author
fawzi & thomas

Definition at line 78 of file xc_rho_set_types.F.

Field Documentation

◆ local_bounds

integer, dimension(2, 3) xc_rho_set_types::xc_rho_set_type::local_bounds = -1

Definition at line 79 of file xc_rho_set_types.F.

◆ rho_cutoff

real(kind=dp) xc_rho_set_types::xc_rho_set_type::rho_cutoff = EPSILON(0.0_dp)

Definition at line 80 of file xc_rho_set_types.F.

◆ drho_cutoff

real(kind=dp) xc_rho_set_types::xc_rho_set_type::drho_cutoff = EPSILON(0.0_dp)

Definition at line 80 of file xc_rho_set_types.F.

◆ tau_cutoff

real(kind=dp) xc_rho_set_types::xc_rho_set_type::tau_cutoff = EPSILON(0.0_dp)

Definition at line 80 of file xc_rho_set_types.F.

◆ owns

type(xc_rho_cflags_type) xc_rho_set_types::xc_rho_set_type::owns = xc_rho_cflags_type()

Definition at line 81 of file xc_rho_set_types.F.

◆ has

type(xc_rho_cflags_type) xc_rho_set_types::xc_rho_set_type::has = xc_rho_cflags_type()

Definition at line 81 of file xc_rho_set_types.F.

◆ rho

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rho => NULL()

Definition at line 83 of file xc_rho_set_types.F.

◆ drho

type(cp_3d_r_cp_type), dimension(3) xc_rho_set_types::xc_rho_set_type::drho = cp_3d_r_cp_type()

Definition at line 84 of file xc_rho_set_types.F.

◆ norm_drho

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::norm_drho => NULL()

Definition at line 85 of file xc_rho_set_types.F.

◆ rho_1_3

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rho_1_3 => NULL()

Definition at line 86 of file xc_rho_set_types.F.

◆ tau

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::tau => NULL()

Definition at line 87 of file xc_rho_set_types.F.

◆ rhoa

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rhoa => NULL()

Definition at line 89 of file xc_rho_set_types.F.

◆ rhob

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rhob => NULL()

Definition at line 89 of file xc_rho_set_types.F.

◆ drhoa

type(cp_3d_r_cp_type), dimension(3) xc_rho_set_types::xc_rho_set_type::drhoa = cp_3d_r_cp_type()

Definition at line 90 of file xc_rho_set_types.F.

◆ drhob

type(cp_3d_r_cp_type), dimension(3) xc_rho_set_types::xc_rho_set_type::drhob = cp_3d_r_cp_type()

Definition at line 90 of file xc_rho_set_types.F.

◆ norm_drhoa

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::norm_drhoa => NULL()

Definition at line 92 of file xc_rho_set_types.F.

◆ norm_drhob

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::norm_drhob => NULL()

Definition at line 92 of file xc_rho_set_types.F.

◆ rhoa_1_3

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rhoa_1_3 => NULL()

Definition at line 93 of file xc_rho_set_types.F.

◆ rhob_1_3

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::rhob_1_3 => NULL()

Definition at line 93 of file xc_rho_set_types.F.

◆ tau_a

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::tau_a => NULL()

Definition at line 94 of file xc_rho_set_types.F.

◆ tau_b

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::tau_b => NULL()

Definition at line 94 of file xc_rho_set_types.F.

◆ laplace_rho

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::laplace_rho => NULL()

Definition at line 95 of file xc_rho_set_types.F.

◆ laplace_rhoa

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::laplace_rhoa => NULL()

Definition at line 95 of file xc_rho_set_types.F.

◆ laplace_rhob

real(kind=dp), dimension(:, :, :), pointer, contiguous xc_rho_set_types::xc_rho_set_type::laplace_rhob => NULL()

Definition at line 95 of file xc_rho_set_types.F.

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