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Octopus
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Data Types | |
type | hamiltonian_elec_t |
Functions/Subroutines | |
subroutine, public | hamiltonian_elec_init (hm, namespace, space, gr, ions, ext_partners, st, theory_level, xc, mc, kpoints, need_exchange, xc_photons) |
subroutine, public | hamiltonian_elec_end (hm) |
logical function | hamiltonian_elec_hermitian (hm) |
pure logical function | hamiltonian_elec_needs_mgga_term (hm, terms) |
subroutine | hamiltonian_elec_span (hm, delta, emin, namespace) |
pure logical function, public | hamiltonian_elec_inh_term (hm) |
subroutine, public | hamiltonian_elec_set_inh (hm, st) |
subroutine, public | hamiltonian_elec_remove_inh (hm) |
subroutine, public | hamiltonian_elec_adjoint (hm) |
subroutine, public | hamiltonian_elec_not_adjoint (hm) |
subroutine | hamiltonian_elec_update (this, mesh, namespace, space, ext_partners, time) |
(re-)build the Hamiltonian for the next application: More... | |
subroutine, public | hamiltonian_elec_update_pot (this, mesh, accumulate) |
Update the KS potential of the electronic Hamiltonian. More... | |
subroutine, public | hamiltonian_elec_epot_generate (this, namespace, space, gr, ions, ext_partners, st, time) |
real(real64) function, public | hamiltonian_elec_get_time (this) |
pure logical function, public | hamiltonian_elec_apply_packed (this) |
subroutine, public | zhamiltonian_elec_apply_atom (hm, namespace, space, latt, species, pos, ia, mesh, psi, vpsi) |
subroutine, public | hamiltonian_elec_update_with_ext_pot (this, mesh, space, ext_partners, time, mu) |
This is an extension of "hamiltonian_elec_update_pot" to be used by the CFM4 propagator. It updates the Hamiltonian by considering a weighted sum of the external potentials at times time(1) and time(2), weighted by alpha(1) and alpha(2). More... | |
logical function, public | hamiltonian_elec_needs_current (hm, states_are_real) |
subroutine, public | zhamiltonian_elec_apply_all (hm, namespace, gr, st, hst) |
subroutine, public | magnus (hm, namespace, mesh, psi, hpsi, ik, vmagnus, set_phase) |
subroutine | vborders (mesh, hm, psi, hpsi) |
logical function, public | hamiltonian_elec_has_kick (hm) |
subroutine | hamiltonian_elec_set_mass (this, namespace, mass) |
set the effective electron mass, checking whether it was previously redefined. More... | |
subroutine, public | hamiltonian_elec_copy_and_set_phase (hm, gr, kpt, psib, psib_with_phase) |
Copy a batch to another batch and apply the Bloch phase to it. More... | |
subroutine, public | hamiltonian_elec_diagonal (hm, mesh, diag, ik) |
subroutine | dhamiltonian_elec_apply (hm, namespace, mesh, psib, hpsib, terms, set_bc) |
subroutine | dhamiltonian_elec_magnus_apply (hm, namespace, mesh, psib, hpsib, vmagnus) |
subroutine, public | dhamiltonian_elec_apply_batch (hm, namespace, mesh, psib, hpsib, terms, set_bc) |
subroutine | dhamiltonian_elec_external (this, mesh, psib, vpsib) |
subroutine, public | dhamiltonian_elec_apply_single (hm, namespace, mesh, psi, hpsi, ist, ik, terms, set_bc, set_phase) |
subroutine | dhamiltonian_elec_magnus_apply_batch (hm, namespace, mesh, psib, hpsib, vmagnus) |
subroutine | dh_mgga_terms (hm, mesh, psib, hpsib, lapl_psib) |
Computes the orbital-dependent part of the mGGA potential. More... | |
subroutine, public | dvmask (mesh, hm, st) |
subroutine | zhamiltonian_elec_apply (hm, namespace, mesh, psib, hpsib, terms, set_bc) |
subroutine | zhamiltonian_elec_magnus_apply (hm, namespace, mesh, psib, hpsib, vmagnus) |
subroutine, public | zhamiltonian_elec_apply_batch (hm, namespace, mesh, psib, hpsib, terms, set_bc) |
subroutine | zhamiltonian_elec_external (this, mesh, psib, vpsib) |
subroutine, public | zhamiltonian_elec_apply_single (hm, namespace, mesh, psi, hpsi, ist, ik, terms, set_bc, set_phase) |
subroutine | zhamiltonian_elec_magnus_apply_batch (hm, namespace, mesh, psib, hpsib, vmagnus) |
subroutine | zh_mgga_terms (hm, mesh, psib, hpsib, lapl_psib) |
Computes the orbital-dependent part of the mGGA potential. More... | |
subroutine, public | zvmask (mesh, hm, st) |
Variables | |
integer, parameter, public | length = 1 |
integer, parameter, public | velocity = 2 |
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_init | ( | type(hamiltonian_elec_t), intent(inout), target | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(space_t), intent(in) | space, | ||
type(grid_t), intent(inout), target | gr, | ||
type(ions_t), intent(inout), target | ions, | ||
type(partner_list_t), intent(inout) | ext_partners, | ||
type(states_elec_t), intent(inout), target | st, | ||
integer, intent(in) | theory_level, | ||
type(xc_t), intent(in), target | xc, | ||
type(multicomm_t), intent(in) | mc, | ||
type(kpoints_t), intent(in), target | kpoints, | ||
logical, intent(in), optional | need_exchange, | ||
type(xc_photons_t), intent(in), optional, target | xc_photons | ||
) |
Definition at line 328 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_end | ( | type(hamiltonian_elec_t), intent(inout), target | hm | ) |
Definition at line 766 of file hamiltonian_elec.F90.
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Definition at line 829 of file hamiltonian_elec.F90.
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Definition at line 841 of file hamiltonian_elec.F90.
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Definition at line 862 of file hamiltonian_elec.F90.
pure logical function, public hamiltonian_elec_oct_m::hamiltonian_elec_inh_term | ( | type(hamiltonian_elec_t), intent(in) | hm | ) |
Definition at line 884 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_set_inh | ( | type(hamiltonian_elec_t), intent(inout) | hm, |
type(states_elec_t), intent(in) | st | ||
) |
Definition at line 892 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_remove_inh | ( | type(hamiltonian_elec_t), intent(inout) | hm | ) |
Definition at line 907 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_adjoint | ( | type(hamiltonian_elec_t), intent(inout) | hm | ) |
Definition at line 921 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_not_adjoint | ( | type(hamiltonian_elec_t), intent(inout) | hm | ) |
Definition at line 938 of file hamiltonian_elec.F90.
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(re-)build the Hamiltonian for the next application:
Definition at line 956 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_update_pot | ( | type(hamiltonian_elec_t), intent(inout) | this, |
class(mesh_t), intent(in) | mesh, | ||
logical, intent(in), optional | accumulate | ||
) |
Update the KS potential of the electronic Hamiltonian.
Adds PCM contributions
Adds possible absorbing potential
Definition at line 1183 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_epot_generate | ( | type(hamiltonian_elec_t), intent(inout) | this, |
type(namespace_t), intent(in) | namespace, | ||
class(electron_space_t), intent(in) | space, | ||
type(grid_t), intent(in) | gr, | ||
type(ions_t), intent(inout), target | ions, | ||
type(partner_list_t), intent(in) | ext_partners, | ||
type(states_elec_t), intent(inout) | st, | ||
real(real64), intent(in), optional | time | ||
) |
Generates the real-space PCM potential due to nuclei which do not change during the SCF calculation.
Local field effects due to static electrostatic potentials (if they were). The laser and the kick are included in subroutine v_ks_hartree (module v_ks).
Definition at line 1283 of file hamiltonian_elec.F90.
real(real64) function, public hamiltonian_elec_oct_m::hamiltonian_elec_get_time | ( | type(hamiltonian_elec_t), intent(inout) | this | ) |
Definition at line 1366 of file hamiltonian_elec.F90.
pure logical function, public hamiltonian_elec_oct_m::hamiltonian_elec_apply_packed | ( | class(hamiltonian_elec_t), intent(in) | this | ) |
Definition at line 1374 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::zhamiltonian_elec_apply_atom | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(space_t), intent(in) | space, | ||
type(lattice_vectors_t), intent(in) | latt, | ||
class(species_t), intent(in) | species, | ||
real(real64), dimension(1:space%dim), intent(in) | pos, | ||
integer, intent(in) | ia, | ||
class(mesh_t), intent(in) | mesh, | ||
complex(real64), dimension(:,:), intent(in) | psi, | ||
complex(real64), dimension(:,:), intent(out) | vpsi | ||
) |
[in] | psi | (grnp_part, hmddim) |
[out] | vpsi | (grnp, hmddim) |
Definition at line 1383 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_update_with_ext_pot | ( | type(hamiltonian_elec_t), intent(inout) | this, |
class(mesh_t), intent(in) | mesh, | ||
class(space_t), intent(in) | space, | ||
type(partner_list_t), intent(in) | ext_partners, | ||
real(real64), dimension(1:2), intent(in) | time, | ||
real(real64), dimension(1:2), intent(in) | mu | ||
) |
This is an extension of "hamiltonian_elec_update_pot" to be used by the CFM4 propagator. It updates the Hamiltonian by considering a weighted sum of the external potentials at times time(1) and time(2), weighted by alpha(1) and alpha(2).
Definition at line 1416 of file hamiltonian_elec.F90.
logical function, public hamiltonian_elec_oct_m::hamiltonian_elec_needs_current | ( | type(hamiltonian_elec_t), intent(in) | hm, |
logical, intent(in) | states_are_real | ||
) |
Definition at line 1607 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::zhamiltonian_elec_apply_all | ( | type(hamiltonian_elec_t), intent(inout) | hm, |
type(namespace_t), intent(in) | namespace, | ||
type(grid_t), intent(in) | gr, | ||
type(states_elec_t), intent(inout) | st, | ||
type(states_elec_t), intent(inout) | hst | ||
) |
Definition at line 1625 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::magnus | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(mesh_t), intent(in) | mesh, | ||
complex(real64), dimension(:,:), intent(inout), contiguous | psi, | ||
complex(real64), dimension(:,:), intent(out), contiguous | hpsi, | ||
integer, intent(in) | ik, | ||
real(real64), dimension(:, :, :), intent(in) | vmagnus, | ||
logical, intent(in), optional | set_phase | ||
) |
[in] | set_phase | If set to .false. the phase will not be added to the states. |
Definition at line 1674 of file hamiltonian_elec.F90.
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Definition at line 1726 of file hamiltonian_elec.F90.
logical function, public hamiltonian_elec_oct_m::hamiltonian_elec_has_kick | ( | type(hamiltonian_elec_t), intent(in) | hm | ) |
Definition at line 1746 of file hamiltonian_elec.F90.
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set the effective electron mass, checking whether it was previously redefined.
Definition at line 1758 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_copy_and_set_phase | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(grid_t), intent(in) | gr, | ||
type(distributed_t), intent(in) | kpt, | ||
type(wfs_elec_t), intent(in) | psib, | ||
type(wfs_elec_t), intent(out) | psib_with_phase | ||
) |
Copy a batch to another batch and apply the Bloch phase to it.
On exist, psib_with_phase is packed If no phase is defined, a packed copy of psib is returned
TODO: This should should probably belong to wfs_elec_t, but cannot due to circular dependencies
[in] | kpt | k-point distribution |
[in] | psib | Batched wave functions |
[out] | psib_with_phase | Batched wave functions with phase applied |
Definition at line 1782 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_diagonal | ( | type(hamiltonian_elec_t), intent(in) | hm, |
class(mesh_t), intent(in) | mesh, | ||
real(real64), dimension(:,:), intent(out), contiguous | diag, | ||
integer, intent(in) | ik | ||
) |
[out] | diag | hpsi(grmeshnp, hmdnspin) |
Definition at line 1813 of file hamiltonian_elec.F90.
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[in] | set_bc | If set to .false. the boundary conditions are assumed to be set previously. |
Definition at line 1924 of file hamiltonian_elec.F90.
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Definition at line 1953 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::dhamiltonian_elec_apply_batch | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(mesh_t), intent(in) | mesh, | ||
type(wfs_elec_t), intent(inout), target | psib, | ||
type(wfs_elec_t), intent(inout), target | hpsib, | ||
integer, intent(in), optional | terms, | ||
logical, intent(in), optional | set_bc | ||
) |
[in] | set_bc | If set to .false. the boundary conditions are assumed to be set previously. |
Definition at line 1981 of file hamiltonian_elec.F90.
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Definition at line 2196 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::dhamiltonian_elec_apply_single | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(mesh_t), intent(in) | mesh, | ||
real(real64), dimension(:,:), intent(inout), target, contiguous | psi, | ||
real(real64), dimension(:,:), intent(inout), target, contiguous | hpsi, | ||
integer, intent(in) | ist, | ||
integer, intent(in) | ik, | ||
integer, intent(in), optional | terms, | ||
logical, intent(in), optional | set_bc, | ||
logical, intent(in), optional | set_phase | ||
) |
[in] | ist | the index of the state |
[in] | ik | the index of the k-point |
[in,out] | psi | (grmeshnp_part, hmddim) |
[in,out] | hpsi | (grmeshnp, hmddim) |
Definition at line 2245 of file hamiltonian_elec.F90.
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Definition at line 2279 of file hamiltonian_elec.F90.
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Computes the orbital-dependent part of the mGGA potential.
This reads as \( L\psi =-\nabla \cdot [\vtau \nabla \psi]\).
It is trivial to show that this operator is self-adjoint. However, this is never the case with finite differences. This is thus reimplemented as L\psi = -1/2(v_\tau \Delta \psi - \psi \Delta[v_\tau] + \Delta [v_\tau \psi]
The same expression was proposed in Richter et al., J. Chem. Phys. 159, 124117 (2023).
Definition at line 2341 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::dvmask | ( | class(mesh_t), intent(in) | mesh, |
type(hamiltonian_elec_t), intent(in) | hm, | ||
type(states_elec_t), intent(inout) | st | ||
) |
Definition at line 2391 of file hamiltonian_elec.F90.
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[in] | set_bc | If set to .false. the boundary conditions are assumed to be set previously. |
Definition at line 2495 of file hamiltonian_elec.F90.
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Definition at line 2524 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::zhamiltonian_elec_apply_batch | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(mesh_t), intent(in) | mesh, | ||
type(wfs_elec_t), intent(inout), target | psib, | ||
type(wfs_elec_t), intent(inout), target | hpsib, | ||
integer, intent(in), optional | terms, | ||
logical, intent(in), optional | set_bc | ||
) |
[in] | set_bc | If set to .false. the boundary conditions are assumed to be set previously. |
Definition at line 2552 of file hamiltonian_elec.F90.
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Definition at line 2767 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::zhamiltonian_elec_apply_single | ( | type(hamiltonian_elec_t), intent(in) | hm, |
type(namespace_t), intent(in) | namespace, | ||
class(mesh_t), intent(in) | mesh, | ||
complex(real64), dimension(:,:), intent(inout), target, contiguous | psi, | ||
complex(real64), dimension(:,:), intent(inout), target, contiguous | hpsi, | ||
integer, intent(in) | ist, | ||
integer, intent(in) | ik, | ||
integer, intent(in), optional | terms, | ||
logical, intent(in), optional | set_bc, | ||
logical, intent(in), optional | set_phase | ||
) |
[in] | ist | the index of the state |
[in] | ik | the index of the k-point |
[in,out] | psi | (grmeshnp_part, hmddim) |
[in,out] | hpsi | (grmeshnp, hmddim) |
Definition at line 2816 of file hamiltonian_elec.F90.
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Definition at line 2850 of file hamiltonian_elec.F90.
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Computes the orbital-dependent part of the mGGA potential.
This reads as \( L\psi =-\nabla \cdot [\vtau \nabla \psi]\).
It is trivial to show that this operator is self-adjoint. However, this is never the case with finite differences. This is thus reimplemented as L\psi = -1/2(v_\tau \Delta \psi - \psi \Delta[v_\tau] + \Delta [v_\tau \psi]
The same expression was proposed in Richter et al., J. Chem. Phys. 159, 124117 (2023).
Definition at line 2912 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::zvmask | ( | class(mesh_t), intent(in) | mesh, |
type(hamiltonian_elec_t), intent(in) | hm, | ||
type(states_elec_t), intent(inout) | st | ||
) |
Definition at line 2962 of file hamiltonian_elec.F90.
integer, parameter, public hamiltonian_elec_oct_m::length = 1 |
Definition at line 320 of file hamiltonian_elec.F90.
integer, parameter, public hamiltonian_elec_oct_m::velocity = 2 |
Definition at line 320 of file hamiltonian_elec.F90.