species_pot_oct_m Module Reference

Functions/Subroutines
subroutine, public	species_atom_density (species, namespace, space, latt, pos, mesh, spin_channels, rho)
subroutine, public	species_atom_density_np (species, namespace, pos, mesh, spin_channels, rho)
subroutine, public	species_atom_density_derivative_np (species, namespace, pos, mesh, spin_channels, drho)
subroutine, public	species_atom_density_grad (species, namespace, space, latt, pos, mesh, spin_channels, drho)
subroutine, public	species_get_long_range_density (species, namespace, space, latt, pos, mesh, rho, sphere_inout, nlr_x)
subroutine	func (xin, ff, jacobian)
subroutine, public	species_get_nlcc (species, space, latt, pos, mesh, rho_core, accumulate)
subroutine, public	species_get_nlcc_grad (species, space, latt, pos, mesh, rho_core_grad_x)
	Returns the (r-R_I)-weighted analytic gradient of the NLCC core density. More...
subroutine, public	species_get_nlcc_grad_bare (species, space, latt, pos, mesh, grad_rho_core)
	Returns the bare analytic gradient of the NLCC core density. More...
subroutine	getrho (dim, xin)
subroutine, public	species_get_local (species, namespace, space, latt, pos, mesh, vl)
	used when the density is not available, or otherwise the Poisson eqn would be used instead More...

Variables
type(mesh_t), pointer	mesh_p
real(real64), dimension(:), allocatable	rho_p
real(real64), dimension(:, :), allocatable	grho_p
real(real64)	alpha2_p
real(real64), dimension(:), pointer	pos_p

Function/Subroutine Documentation

species_atom_density()

subroutine, public species_pot_oct_m::species_atom_density	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		type(mesh_t), intent(in)	mesh,
		integer, intent(in)	spin_channels,
		real(real64), dimension(:, :), intent(inout)	rho
	)

Parameters

[in,out]

rho

(meshnp, spin_channels)

Definition at line 173 of file species_pot.F90.

species_atom_density_np()

subroutine, public species_pot_oct_m::species_atom_density_np	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:), intent(in)	pos,
		type(mesh_t), intent(in)	mesh,
		integer, intent(in)	spin_channels,
		real(real64), dimension(:, :), intent(inout)	rho
	)

Parameters

[in,out]

rho

(meshnp, spin_channels)

Definition at line 444 of file species_pot.F90.

species_atom_density_derivative_np()

subroutine, public species_pot_oct_m::species_atom_density_derivative_np	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:), intent(in)	pos,
		type(mesh_t), intent(in)	mesh,
		integer, intent(in)	spin_channels,
		real(real64), dimension(:, :), intent(inout)	drho
	)

Parameters

[in,out]

drho

(meshnp, spin_channels)

Definition at line 522 of file species_pot.F90.

species_atom_density_grad()

subroutine, public species_pot_oct_m::species_atom_density_grad	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		type(mesh_t), intent(in)	mesh,
		integer, intent(in)	spin_channels,
		real(real64), dimension(:, :, :), intent(inout)	drho
	)

Parameters

[in,out]

drho

(meshnp, spin_channels, dim)

Definition at line 574 of file species_pot.F90.

species_get_long_range_density()

subroutine, public species_pot_oct_m::species_get_long_range_density	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in), target	pos,
		class(mesh_t), intent(in), target	mesh,
		real(real64), dimension(:), intent(out)	rho,
		type(submesh_t), intent(inout), optional, target	sphere_inout,
		real(real64), dimension(:,:), intent(inout), optional	nlr_x
	)

Parameters

[in,out]

nlr_x

rho(ip)*(xx(ip)-R_I)

Definition at line 644 of file species_pot.F90.

func()

subroutine species_pot_oct_m::func ( real(real64), dimension(:), intent(in)  xin, real(real64), dimension(:), intent(out)  ff, real(real64), dimension(:,:), intent(out)  jacobian  )

private

Definition at line 883 of file species_pot.F90.

species_get_nlcc()

subroutine, public species_pot_oct_m::species_get_nlcc	(	class(species_t), intent(in), target	species,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(inout)	rho_core,
		logical, intent(in), optional	accumulate
	)

Definition at line 922 of file species_pot.F90.

species_get_nlcc_grad()

subroutine, public species_pot_oct_m::species_get_nlcc_grad	(	class(species_t), intent(in), target	species,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:,:), intent(inout)	rho_core_grad_x
	)

Returns the (r-R_I)-weighted analytic gradient of the NLCC core density.

Computes, on the mesh, the tensor

\[ T_{\alpha\beta}(r) = \sum_{\rm images} \frac{\rho`_{\rm core}(|r-R^{\rm img}|)}{|r-R^{\rm img}|} (r-R^{\rm img})_\alpha (r-R^{\rm img})_\beta = \sum_{\rm images} [\partial_\alpha \rho_{\rm core}^{\rm img}(r)] (r-R^{\rm img})_\beta\,, \]

using the analytic radial derivative of the core density (spline core_der).

Here images should be understood as periodic copies/periodic images of the atoms, in case of periodic boundary conditions.

Parameters

[in,out]

rho_core_grad_x

(np, dim, dim)

Definition at line 979 of file species_pot.F90.

species_get_nlcc_grad_bare()

subroutine, public species_pot_oct_m::species_get_nlcc_grad_bare	(	class(species_t), intent(in), target	species,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:), intent(out)	grad_rho_core
	)

Returns the bare analytic gradient of the NLCC core density.

Computes, on the mesh,

\[ \partial_\alpha \rho_{\rm core}(r) = \sum_{\rm images} \frac{\rho`_{\rm core}(|r-R^{\rm img}|)}{|r-R^{\rm img}|} (r-R^{\rm img})_\alpha\,, \]

using the analytic radial derivative of the core density (spline core_der). Note that \( \partial \rho_{\rm core}/\partial R_\alpha = -\partial_\alpha \rho_{\rm core} \).

Parameters

[out]

grad_rho_core

(np, dim)

Definition at line 1045 of file species_pot.F90.

getrho()

subroutine species_pot_oct_m::getrho ( integer, intent(in)  dim, real(real64), dimension(1:dim), intent(in)  xin  )

private

Definition at line 1095 of file species_pot.F90.

species_get_local()

subroutine, public species_pot_oct_m::species_get_local	(	class(species_t), intent(in), target	species,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(out)	vl
	)

used when the density is not available, or otherwise the Poisson eqn would be used instead

Definition at line 1137 of file species_pot.F90.

Variable Documentation

mesh_p

type(mesh_t), pointer species_pot_oct_m::mesh_p

private

Definition at line 163 of file species_pot.F90.

rho_p

real(real64), dimension(:), allocatable species_pot_oct_m::rho_p

private

Definition at line 164 of file species_pot.F90.

grho_p

real(real64), dimension(:, :), allocatable species_pot_oct_m::grho_p

private

Definition at line 165 of file species_pot.F90.

alpha2_p

real(real64) species_pot_oct_m::alpha2_p

private

Definition at line 166 of file species_pot.F90.

pos_p

real(real64), dimension(:), pointer species_pot_oct_m::pos_p

private

Definition at line 167 of file species_pot.F90.