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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 194 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 213 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 287 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 394 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 471 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 531 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 583 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 628 of file elec_matrix_elements.F90.
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Definition at line 742 of file elec_matrix_elements.F90.
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Definition at line 798 of file elec_matrix_elements.F90.
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Definition at line 880 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 1161 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 1268 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 1337 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 1397 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 1449 of file elec_matrix_elements.F90.
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Computes the dipole matrix elements between KS states.
Definition at line 1494 of file elec_matrix_elements.F90.
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Definition at line 1597 of file elec_matrix_elements.F90.
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Definition at line 1653 of file elec_matrix_elements.F90.
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Definition at line 1735 of file elec_matrix_elements.F90.