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Octopus
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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) |
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 | ||
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Definition at line 193 of file elec_matrix_elements.F90.
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 | ||
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[out] | ll | (stnst, stnik, 1 or 3) |
[out] | l2 | (stnst, stnik) |
Definition at line 212 of file elec_matrix_elements.F90.
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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.
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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.
[out] | ll | (stnst, stnik, 1 or 3) |
[out] | l2 | (stnst, stnik) |
Definition at line 393 of file elec_matrix_elements.F90.
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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 470 of file elec_matrix_elements.F90.
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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 530 of file elec_matrix_elements.F90.
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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 582 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 627 of file elec_matrix_elements.F90.
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Definition at line 741 of file elec_matrix_elements.F90.
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Definition at line 797 of file elec_matrix_elements.F90.
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Definition at line 879 of file elec_matrix_elements.F90.
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The routine calculates the expectation value of the momentum operator.
\[ <p> = < phi*(ist, k) | -i \nabla | phi(ist, ik) > \]
Definition at line 1159 of file elec_matrix_elements.F90.
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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.
[out] | ll | (stnst, stnik, 1 or 3) |
[out] | l2 | (stnst, stnik) |
Definition at line 1266 of file elec_matrix_elements.F90.
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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 1335 of file elec_matrix_elements.F90.
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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 1395 of file elec_matrix_elements.F90.
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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 1447 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 1492 of file elec_matrix_elements.F90.
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Definition at line 1595 of file elec_matrix_elements.F90.
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Definition at line 1651 of file elec_matrix_elements.F90.
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Definition at line 1733 of file elec_matrix_elements.F90.