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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, mesh, 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, ghost_update) |
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, ghost_update) |
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 325 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 761 of file hamiltonian_elec.F90.
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Definition at line 824 of file hamiltonian_elec.F90.
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Definition at line 836 of file hamiltonian_elec.F90.
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Definition at line 857 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 879 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 887 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 902 of file hamiltonian_elec.F90.
subroutine, public hamiltonian_elec_oct_m::hamiltonian_elec_adjoint | ( | type(hamiltonian_elec_t), intent(inout) | hm | ) |
Definition at line 916 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 933 of file hamiltonian_elec.F90.
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(re-)build the Hamiltonian for the next application:
Definition at line 951 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 1178 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 1278 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 1361 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 1369 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 1378 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 1411 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 1602 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, | ||
class(mesh_t), intent(in) | mesh, | ||
type(states_elec_t), intent(inout) | st, | ||
type(states_elec_t), intent(inout) | hst | ||
) |
Definition at line 1620 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 1669 of file hamiltonian_elec.F90.
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Definition at line 1721 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 1741 of file hamiltonian_elec.F90.
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set the effective electron mass, checking whether it was previously redefined.
Definition at line 1753 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 1777 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 1808 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 1919 of file hamiltonian_elec.F90.
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Definition at line 1948 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 1976 of file hamiltonian_elec.F90.
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Definition at line 2192 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 2241 of file hamiltonian_elec.F90.
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Definition at line 2275 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 2337 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 2388 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 2492 of file hamiltonian_elec.F90.
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Definition at line 2521 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 2549 of file hamiltonian_elec.F90.
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Definition at line 2765 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 2814 of file hamiltonian_elec.F90.
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Definition at line 2848 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 2910 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 2961 of file hamiltonian_elec.F90.
integer, parameter, public hamiltonian_elec_oct_m::length = 1 |
Definition at line 317 of file hamiltonian_elec.F90.
integer, parameter, public hamiltonian_elec_oct_m::velocity = 2 |
Definition at line 317 of file hamiltonian_elec.F90.