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 (namespace, gr, st, space, hm, ions, momentum, non_local)
subroutine, public	elec_angular_momentum_me (gr, st, space, ll, l2)
subroutine	zelec_momentum_me (namespace, gr, st, space, hm, ions, momentum, non_local)
	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 (namespace, gr, st, space, hm, ions, momentum, non_local)
	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(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		real(real64), dimension(:,:,:), intent(out)	momentum,
		logical, intent(in), optional	non_local
	)

Definition at line 196 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 218 of file elec_matrix_elements.F90.

zelec_momentum_me()

subroutine elec_matrix_elements_oct_m::zelec_momentum_me ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, real(real64), dimension(:,:,:), intent(out)  momentum, logical, intent(in), optional  non_local  )

private

The routine calculates the expectation value of the momentum operator.

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

Optionally, this can be used to compute the velocity matrix element if non_local=.true.

In this case this computes

\[ <v> = < phi*(ist, k) | \hat{v} | phi(ist, ik) > \]

Definition at line 301 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 423 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 499 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 563 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 619 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 668 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 782 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 838 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 926 of file elec_matrix_elements.F90.

delec_momentum_me()

subroutine elec_matrix_elements_oct_m::delec_momentum_me ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(space_t), intent(in)  space, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, real(real64), dimension(:,:,:), intent(out)  momentum, logical, intent(in), optional  non_local  )

private

The routine calculates the expectation value of the momentum operator.

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

Optionally, this can be used to compute the velocity matrix element if non_local=.true.

In this case this computes

\[ <v> = < phi*(ist, k) | \hat{v} | phi(ist, ik) > \]

Definition at line 1220 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 1342 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 1409 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 1473 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 1529 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 1578 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 1681 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 1737 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 1825 of file elec_matrix_elements.F90.