elec_matrix_elements_oct_m Module Reference

Data Types
interface	dipole_me
interface	ks_multipoles_1d
interface	ks_multipoles_2d
interface	ks_multipoles_3d
interface	one_body_me
interface	two_body_me

Functions/Subroutines
subroutine, public	elec_momentum_me (gr, st, space, kpoints, momentum)
subroutine, public	elec_angular_momentum_me (gr, st, space, ll, l2)
subroutine	zelec_momentum_me (gr, st, space, kpoints, momentum)
	The routine calculates the expectation value of the momentum operator. More...
subroutine	zelec_angular_momentum_me (gr, st, space, ll, l2)
	It calculates the expectation value of the angular momentum of the states. If l2 is passed, it also calculates the expectation value of the square of the angular momentum of the state phi. More...
subroutine	zelec_ks_multipoles_3d_me (gr, st, space, ll, mm, ik, elements)
	Prints out the multipole matrix elements between KS states. More...
subroutine	zelec_ks_multipoles_2d_me (gr, st, ll, ik, elements)
	Prints out the dipole matrix elements (X or Y) between single orbitals, in the 1d case. More...
subroutine	zelec_ks_multipoles_1d_me (gr, st, ll, ik, elements)
	Prints out the multipole matrix elements (X**l) between single orbitals, in the 1d case. More...
subroutine	zelec_dipole_me (gr, st, namespace, hm, ions, ik, st_start, st_end, elements)
	Computes the dipole matrix elements between KS states. More...
subroutine	zcalculate_expectation_values_matrix (namespace, hm, der, st, eigen, terms, diagonal_states)
subroutine	zelec_one_body_me (gr, st, namespace, hm, iindex, jindex, oneint)
subroutine	zelec_two_body_me (gr, st, space, namespace, kpoints, psolver, st_min, st_max, iindex, jindex, kindex, lindex, twoint, phase, singularity, exc_k)
subroutine	delec_momentum_me (gr, st, space, kpoints, momentum)
	The routine calculates the expectation value of the momentum operator. More...
subroutine	delec_angular_momentum_me (gr, st, space, ll, l2)
	It calculates the expectation value of the angular momentum of the states. If l2 is passed, it also calculates the expectation value of the square of the angular momentum of the state phi. More...
subroutine	delec_ks_multipoles_3d_me (gr, st, space, ll, mm, ik, elements)
	Prints out the multipole matrix elements between KS states. More...
subroutine	delec_ks_multipoles_2d_me (gr, st, ll, ik, elements)
	Prints out the dipole matrix elements (X or Y) between single orbitals, in the 1d case. More...
subroutine	delec_ks_multipoles_1d_me (gr, st, ll, ik, elements)
	Prints out the multipole matrix elements (X**l) between single orbitals, in the 1d case. More...
subroutine	delec_dipole_me (gr, st, namespace, hm, ions, ik, st_start, st_end, elements)
	Computes the dipole matrix elements between KS states. More...
subroutine	dcalculate_expectation_values_matrix (namespace, hm, der, st, eigen, terms, diagonal_states)
subroutine	delec_one_body_me (gr, st, namespace, hm, iindex, jindex, oneint)
subroutine	delec_two_body_me (gr, st, space, namespace, kpoints, psolver, st_min, st_max, iindex, jindex, kindex, lindex, twoint, phase, singularity, exc_k)

Function/Subroutine Documentation

elec_momentum_me()

subroutine, public elec_matrix_elements_oct_m::elec_momentum_me	(	type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(space_t), intent(in)	space,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:,:,:), intent(out)	momentum
	)

Definition at line 193 of file elec_matrix_elements.F90.

elec_angular_momentum_me()

subroutine, public elec_matrix_elements_oct_m::elec_angular_momentum_me	(	type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(space_t), intent(in)	space,
		real(real64), dimension(:, :, :), intent(out), contiguous	ll,
		real(real64), dimension(:, :), intent(out), optional, contiguous	l2
	)

Parameters

[out]	ll	(stnst, stnik, 1 or 3)
[out]	l2	(stnst, stnik)

Definition at line 212 of file elec_matrix_elements.F90.

zelec_momentum_me()

subroutine elec_matrix_elements_oct_m::zelec_momentum_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, type(kpoints_t), intent(in)  kpoints, real(real64), dimension(:,:,:), intent(out)  momentum  )

private

The routine calculates the expectation value of the momentum operator.

\[ <p> = < phi*(ist, k) | -i \nabla | phi(ist, ik) > \]

Definition at line 286 of file elec_matrix_elements.F90.

zelec_angular_momentum_me()

subroutine elec_matrix_elements_oct_m::zelec_angular_momentum_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, real(real64), dimension(:, :, :), intent(out), contiguous  ll, real(real64), dimension(:, :), intent(out), optional, contiguous  l2  )

private

It calculates the expectation value of the angular momentum of the states. If l2 is passed, it also calculates the expectation value of the square of the angular momentum of the state phi.

Parameters

[out]	ll	(stnst, stnik, 1 or 3)
[out]	l2	(stnst, stnik)

Definition at line 393 of file elec_matrix_elements.F90.

zelec_ks_multipoles_3d_me()

subroutine elec_matrix_elements_oct_m::zelec_ks_multipoles_3d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, integer, intent(in)  ll, integer, intent(in)  mm, integer, intent(in)  ik, complex(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the multipole matrix elements between KS states.

It prints the states to the file opened in iunit. It prints the (ll,mm) multipole moment, for the Kohn-Sham states in the irreducible subspace ik.

Definition at line 472 of file elec_matrix_elements.F90.

zelec_ks_multipoles_2d_me()

subroutine elec_matrix_elements_oct_m::zelec_ks_multipoles_2d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, integer, intent(in)  ll, integer, intent(in)  ik, complex(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the dipole matrix elements (X or Y) between single orbitals, in the 1d case.

It prints the states to the file opened in iunit. It prints the moment, for single orbital states irreducible subspace ik. It only prints the first order moments X or Y. Eventually it should print the circular multipoles of arbitrary order, similar to the 3D case.

The argument ll should be 1 (X) or 2 (Y).

Definition at line 532 of file elec_matrix_elements.F90.

zelec_ks_multipoles_1d_me()

subroutine elec_matrix_elements_oct_m::zelec_ks_multipoles_1d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, integer, intent(in)  ll, integer, intent(in)  ik, complex(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the multipole matrix elements (X**l) between single orbitals, in the 1d case.

It prints the states to the file opened in iunit. It prints the moment of ll-th order, for single orbital states irreducible subspace ik.

Definition at line 584 of file elec_matrix_elements.F90.

zelec_dipole_me()

subroutine elec_matrix_elements_oct_m::zelec_dipole_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  ik, integer, intent(in)  st_start, integer, intent(in)  st_end, complex(real64), dimension(:,:,:), intent(out)  elements  )

private

Computes the dipole matrix elements between KS states.

Definition at line 629 of file elec_matrix_elements.F90.

zcalculate_expectation_values_matrix()

subroutine elec_matrix_elements_oct_m::zcalculate_expectation_values_matrix ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st, complex(real64), dimension(st%st_start:,st%st_start:,st%d%kpt%start:), intent(out)  eigen, integer, intent(in), optional  terms, logical, intent(in), optional  diagonal_states  )

private

Definition at line 743 of file elec_matrix_elements.F90.

zelec_one_body_me()

subroutine elec_matrix_elements_oct_m::zelec_one_body_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout)  st, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, integer, dimension(:), intent(out)  iindex, integer, dimension(:), intent(out)  jindex, complex(real64), dimension(:), intent(out)  oneint  )

private

Definition at line 799 of file elec_matrix_elements.F90.

zelec_two_body_me()

subroutine elec_matrix_elements_oct_m::zelec_two_body_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout), target  st, class(space_t), intent(in)  space, type(namespace_t), intent(in)  namespace, type(kpoints_t), intent(in)  kpoints, type(poisson_t), intent(inout)  psolver, integer, intent(in)  st_min, integer, intent(in)  st_max, integer, dimension(:,:), intent(out)  iindex, integer, dimension(:,:), intent(out)  jindex, integer, dimension(:,:), intent(out)  kindex, integer, dimension(:,:), intent(out)  lindex, complex(real64), dimension(:), intent(out), contiguous  twoint, type(phase_t), intent(in), optional  phase, type(singularity_t), intent(in), optional  singularity, logical, intent(in), optional  exc_k  )

private

Definition at line 883 of file elec_matrix_elements.F90.

delec_momentum_me()

subroutine elec_matrix_elements_oct_m::delec_momentum_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, type(kpoints_t), intent(in)  kpoints, real(real64), dimension(:,:,:), intent(out)  momentum  )

private

The routine calculates the expectation value of the momentum operator.

\[ <p> = < phi*(ist, k) | -i \nabla | phi(ist, ik) > \]

Definition at line 1163 of file elec_matrix_elements.F90.

delec_angular_momentum_me()

subroutine elec_matrix_elements_oct_m::delec_angular_momentum_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, real(real64), dimension(:, :, :), intent(out), contiguous  ll, real(real64), dimension(:, :), intent(out), optional, contiguous  l2  )

private

It calculates the expectation value of the angular momentum of the states. If l2 is passed, it also calculates the expectation value of the square of the angular momentum of the state phi.

Parameters

[out]	ll	(stnst, stnik, 1 or 3)
[out]	l2	(stnst, stnik)

Definition at line 1270 of file elec_matrix_elements.F90.

delec_ks_multipoles_3d_me()

subroutine elec_matrix_elements_oct_m::delec_ks_multipoles_3d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, integer, intent(in)  ll, integer, intent(in)  mm, integer, intent(in)  ik, real(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the multipole matrix elements between KS states.

It prints the states to the file opened in iunit. It prints the (ll,mm) multipole moment, for the Kohn-Sham states in the irreducible subspace ik.

Definition at line 1349 of file elec_matrix_elements.F90.

delec_ks_multipoles_2d_me()

subroutine elec_matrix_elements_oct_m::delec_ks_multipoles_2d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, integer, intent(in)  ll, integer, intent(in)  ik, real(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the dipole matrix elements (X or Y) between single orbitals, in the 1d case.

It prints the states to the file opened in iunit. It prints the moment, for single orbital states irreducible subspace ik. It only prints the first order moments X or Y. Eventually it should print the circular multipoles of arbitrary order, similar to the 3D case.

The argument ll should be 1 (X) or 2 (Y).

Definition at line 1409 of file elec_matrix_elements.F90.

delec_ks_multipoles_1d_me()

subroutine elec_matrix_elements_oct_m::delec_ks_multipoles_1d_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, integer, intent(in)  ll, integer, intent(in)  ik, real(real64), dimension(:,:), intent(out)  elements  )

private

Prints out the multipole matrix elements (X**l) between single orbitals, in the 1d case.

It prints the states to the file opened in iunit. It prints the moment of ll-th order, for single orbital states irreducible subspace ik.

Definition at line 1461 of file elec_matrix_elements.F90.

delec_dipole_me()

subroutine elec_matrix_elements_oct_m::delec_dipole_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  ik, integer, intent(in)  st_start, integer, intent(in)  st_end, real(real64), dimension(:,:,:), intent(out)  elements  )

private

Computes the dipole matrix elements between KS states.

Definition at line 1506 of file elec_matrix_elements.F90.

dcalculate_expectation_values_matrix()

subroutine elec_matrix_elements_oct_m::dcalculate_expectation_values_matrix ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st, real(real64), dimension(st%st_start:,st%st_start:,st%d%kpt%start:), intent(out)  eigen, integer, intent(in), optional  terms, logical, intent(in), optional  diagonal_states  )

private

Definition at line 1609 of file elec_matrix_elements.F90.

delec_one_body_me()

subroutine elec_matrix_elements_oct_m::delec_one_body_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout)  st, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, integer, dimension(:), intent(out)  iindex, integer, dimension(:), intent(out)  jindex, real(real64), dimension(:), intent(out)  oneint  )

private

Definition at line 1665 of file elec_matrix_elements.F90.

delec_two_body_me()

subroutine elec_matrix_elements_oct_m::delec_two_body_me ( type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout), target  st, class(space_t), intent(in)  space, type(namespace_t), intent(in)  namespace, type(kpoints_t), intent(in)  kpoints, type(poisson_t), intent(inout)  psolver, integer, intent(in)  st_min, integer, intent(in)  st_max, integer, dimension(:,:), intent(out)  iindex, integer, dimension(:,:), intent(out)  jindex, integer, dimension(:,:), intent(out)  kindex, integer, dimension(:,:), intent(out)  lindex, real(real64), dimension(:), intent(out), contiguous  twoint, type(phase_t), intent(in), optional  phase, type(singularity_t), intent(in), optional  singularity, logical, intent(in), optional  exc_k  )

private

Definition at line 1749 of file elec_matrix_elements.F90.