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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 196 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 215 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 289 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 385 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 462 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 522 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 574 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 619 of file elec_matrix_elements.F90.
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Definition at line 733 of file elec_matrix_elements.F90.
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Definition at line 789 of file elec_matrix_elements.F90.
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Definition at line 871 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 1152 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 1248 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 1317 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 1377 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 1429 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 1474 of file elec_matrix_elements.F90.
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Definition at line 1577 of file elec_matrix_elements.F90.
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Definition at line 1633 of file elec_matrix_elements.F90.
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Definition at line 1715 of file elec_matrix_elements.F90.