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Functions/Subroutines | Variables
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 (species, namespace, space, latt, pos, mesh, spin_channels, drho)
 
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, gnlcc_x)
 
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 170 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 431 of file species_pot.F90.

◆ species_atom_density_derivative()

subroutine, public species_pot_oct_m::species_atom_density_derivative ( 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)

Definition at line 508 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 557 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 609 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_xrho(ip)*(xx(ip)-R_I)

Definition at line 679 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 907 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,
type(mesh_t), intent(in)  mesh,
real(real64), dimension(:), intent(inout)  rho_core,
logical, intent(in), optional  accumulate 
)

Definition at line 946 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(out)  rho_core_grad,
real(real64), dimension(:,:,:), intent(inout), optional  gnlcc_x 
)

Definition at line 986 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 1051 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 1090 of file species_pot.F90.

Variable Documentation

◆ mesh_p

type(mesh_t), pointer species_pot_oct_m::mesh_p
private

Definition at line 160 of file species_pot.F90.

◆ rho_p

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

Definition at line 161 of file species_pot.F90.

◆ grho_p

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

Definition at line 162 of file species_pot.F90.

◆ alpha2_p

real(real64) species_pot_oct_m::alpha2_p
private

Definition at line 163 of file species_pot.F90.

◆ pos_p

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

Definition at line 164 of file species_pot.F90.