(git:c5411e0)
|
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() |
represent a density, with all the representation and data needed to perform a functional evaluation
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 |
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 |
Definition at line 78 of file xc_rho_set_types.F.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.