xc_rho_set_types::xc_rho_set_type Struct Reference

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

Collaboration diagram for xc_rho_set_types::xc_rho_set_type:

List of all members.

Private Attributes
INTEGER	ref_count
INTEGER	id_nr
INTEGER, dimension(2, 3)	local_bounds
REAL(kind=dp)	rho_cutoff
REAL(kind=dp)	drho_cutoff
REAL(kind=dp)	tau_cutoff
TYPE(xc_rho_cflags_type)	owns
TYPE(xc_rho_cflags_type)	has
REAL(KIND=dp), dimension(:,:,:), pointer	rho
TYPE(cp_3d_r_p_type), dimension(3)	drho
REAL(KIND=dp), dimension(:,:,:), pointer	norm_drho
REAL(KIND=dp), dimension(:,:,:), pointer	rho_1_3
REAL(kind=dp), dimension(:,:,:), pointer	tau
REAL(KIND=dp), dimension(:,:,:), pointer	rhoa
REAL(KIND=dp), dimension(:,:,:), pointer	rhob
TYPE(cp_3d_r_p_type), dimension(3)	drhoa
TYPE(cp_3d_r_p_type), dimension(3)	drhob
REAL(KIND=dp), dimension(:,:,:), pointer	norm_drhoa
REAL(KIND=dp), dimension(:,:,:), pointer	norm_drhob
REAL(KIND=dp), dimension(:,:,:), pointer	drhoa_drhob
REAL(kind=dp), dimension(:,:,:), pointer	rhoa_1_3
REAL(kind=dp), dimension(:,:,:), pointer	rhob_1_3
REAL(kind=dp), dimension(:,:,:), pointer	tau_a
REAL(kind=dp), dimension(:,:,:), pointer	tau_b
REAL(kind=dp), dimension(:,:,:), pointer	laplace_rho
REAL(kind=dp), dimension(:,:,:), pointer	laplace_rhoa
REAL(kind=dp), dimension(:,:,:), pointer	laplace_rhob

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Detailed Description

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

Parameters:

ref_count	reference count (see doc/ReferenceCounting.html)
id_nr	identification number (unique)
local_bounds	the part of the 3d array on which the functional is computed
owns	which components are owned by this structure (and should be deallocated
has	which components are present and up to date
rho	the density
drho	the gradient of the density (x,y and z direction)
norm_drho	the norm of the gradient of the density
rhoa,rhob,:	spin alpha and beta parts of the density in the LSD case
drhoa,drhob,:	gradient of the spin alpha and beta parts of the density in the LSD case (x,y and z direction)
norm_drhoa,norm_drhob,:	norm of the gradient of rhoa and rhob
drhoa_drhob	the scalar product between the gradient of rhoa and the one of 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)
tau	the kinetic (KohnSham) part of rho
tau_a	the kinetic (KohnSham) part of rhoa
tau_b	the 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 94 of file xc_rho_set_types.f90.

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Member Data Documentation

TYPE(cp_3d_r_p_type),dimension(3) xc_rho_set_types::xc_rho_set_type::drho [private]

Definition at line 101 of file xc_rho_set_types.f90.

REAL(kind=dp) xc_rho_set_types::xc_rho_set_type::drho_cutoff [private]

Definition at line 97 of file xc_rho_set_types.f90.

TYPE(cp_3d_r_p_type),dimension(3) xc_rho_set_types::xc_rho_set_type::drhoa [private]

Definition at line 107 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::drhoa_drhob [private]

Definition at line 109 of file xc_rho_set_types.f90.

TYPE(cp_3d_r_p_type),dimension(3) xc_rho_set_types::xc_rho_set_type::drhob [private]

Definition at line 107 of file xc_rho_set_types.f90.

TYPE(xc_rho_cflags_type) xc_rho_set_types::xc_rho_set_type::has [private]

Definition at line 98 of file xc_rho_set_types.f90.

INTEGER xc_rho_set_types::xc_rho_set_type::id_nr [private]

Definition at line 95 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::laplace_rho [private]

Definition at line 112 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::laplace_rhoa [private]

Definition at line 112 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::laplace_rhob [private]

Definition at line 112 of file xc_rho_set_types.f90.

INTEGER,dimension(2,3) xc_rho_set_types::xc_rho_set_type::local_bounds [private]

Definition at line 96 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::norm_drho [private]

Definition at line 102 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::norm_drhoa [private]

Definition at line 108 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::norm_drhob [private]

Definition at line 108 of file xc_rho_set_types.f90.

TYPE(xc_rho_cflags_type) xc_rho_set_types::xc_rho_set_type::owns [private]

Definition at line 98 of file xc_rho_set_types.f90.

INTEGER xc_rho_set_types::xc_rho_set_type::ref_count [private]

Definition at line 95 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rho [private]

Definition at line 100 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rho_1_3 [private]

Definition at line 103 of file xc_rho_set_types.f90.

REAL(kind=dp) xc_rho_set_types::xc_rho_set_type::rho_cutoff [private]

Definition at line 97 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rhoa [private]

Definition at line 106 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rhoa_1_3 [private]

Definition at line 110 of file xc_rho_set_types.f90.

REAL(KIND = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rhob [private]

Definition at line 106 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::rhob_1_3 [private]

Definition at line 110 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::tau [private]

Definition at line 104 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::tau_a [private]

Definition at line 111 of file xc_rho_set_types.f90.

REAL(kind = dp),dimension(:,:,:),pointer xc_rho_set_types::xc_rho_set_type::tau_b [private]

Definition at line 111 of file xc_rho_set_types.f90.

REAL(kind=dp) xc_rho_set_types::xc_rho_set_type::tau_cutoff [private]

Definition at line 97 of file xc_rho_set_types.f90.

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

• xc_rho_set_types.f90