Octopus
hamiltonian_elec_oct_m Module Reference

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
 

Function/Subroutine Documentation

◆ hamiltonian_elec_init()

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.

◆ hamiltonian_elec_end()

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.

◆ hamiltonian_elec_hermitian()

logical function hamiltonian_elec_oct_m::hamiltonian_elec_hermitian ( class(hamiltonian_elec_t), intent(in)  hm)
private

Definition at line 824 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_needs_mgga_term()

pure logical function hamiltonian_elec_oct_m::hamiltonian_elec_needs_mgga_term ( class(hamiltonian_elec_t), intent(in)  hm,
integer, intent(in)  terms 
)
private

Definition at line 836 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_span()

subroutine hamiltonian_elec_oct_m::hamiltonian_elec_span ( class(hamiltonian_elec_t), intent(inout)  hm,
real(real64), dimension(:), intent(in)  delta,
real(real64), intent(in)  emin,
type(namespace_t), intent(in)  namespace 
)
private

Definition at line 857 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_inh_term()

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.

◆ hamiltonian_elec_set_inh()

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.

◆ hamiltonian_elec_remove_inh()

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.

◆ hamiltonian_elec_adjoint()

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.

◆ hamiltonian_elec_not_adjoint()

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.

◆ hamiltonian_elec_update()

subroutine hamiltonian_elec_oct_m::hamiltonian_elec_update ( class(hamiltonian_elec_t), intent(inout)  this,
class(mesh_t), intent(in)  mesh,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(partner_list_t), intent(in)  ext_partners,
real(real64), intent(in), optional  time 
)
private

(re-)build the Hamiltonian for the next application:

Definition at line 951 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_update_pot()

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.

◆ hamiltonian_elec_epot_generate()

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.

◆ hamiltonian_elec_get_time()

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.

◆ hamiltonian_elec_apply_packed()

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.

◆ zhamiltonian_elec_apply_atom()

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 
)
Parameters
[in]psi(grnp_part, hmddim)
[out]vpsi(grnp, hmddim)

Definition at line 1378 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_update_with_ext_pot()

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.

◆ hamiltonian_elec_needs_current()

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.

◆ zhamiltonian_elec_apply_all()

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.

◆ magnus()

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 
)
Parameters
[in]set_phaseIf set to .false. the phase will not be added to the states.

Definition at line 1669 of file hamiltonian_elec.F90.

◆ vborders()

subroutine hamiltonian_elec_oct_m::vborders ( class(mesh_t), intent(in)  mesh,
type(hamiltonian_elec_t), intent(in)  hm,
complex(real64), dimension(:), intent(in)  psi,
complex(real64), dimension(:), intent(inout)  hpsi 
)
private

Definition at line 1721 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_has_kick()

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.

◆ hamiltonian_elec_set_mass()

subroutine hamiltonian_elec_oct_m::hamiltonian_elec_set_mass ( class(hamiltonian_elec_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
real(real64), intent(in)  mass 
)
private

set the effective electron mass, checking whether it was previously redefined.

Definition at line 1753 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_copy_and_set_phase()

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

Parameters
[in]kptk-point distribution
[in]psibBatched wave functions
[out]psib_with_phaseBatched wave functions with phase applied

Definition at line 1777 of file hamiltonian_elec.F90.

◆ hamiltonian_elec_diagonal()

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 
)
Parameters
[out]diaghpsi(grmeshnp, hmdnspin)

Definition at line 1808 of file hamiltonian_elec.F90.

◆ dhamiltonian_elec_apply()

subroutine hamiltonian_elec_oct_m::dhamiltonian_elec_apply ( class(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
class(mesh_t), intent(in)  mesh,
class(batch_t), intent(inout), target  psib,
class(batch_t), intent(inout), target  hpsib,
integer, intent(in), optional  terms,
logical, intent(in), optional  set_bc 
)
private
Parameters
[in]set_bcIf set to .false. the boundary conditions are assumed to be set previously.

Definition at line 1919 of file hamiltonian_elec.F90.

◆ dhamiltonian_elec_magnus_apply()

subroutine hamiltonian_elec_oct_m::dhamiltonian_elec_magnus_apply ( class(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
class(mesh_t), intent(in)  mesh,
class(batch_t), intent(inout)  psib,
class(batch_t), intent(inout)  hpsib,
real(real64), dimension(:, :, :), intent(in)  vmagnus 
)
private

Definition at line 1948 of file hamiltonian_elec.F90.

◆ dhamiltonian_elec_apply_batch()

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 
)
Parameters
[in]set_bcIf set to .false. the boundary conditions are assumed to be set previously.

Definition at line 1976 of file hamiltonian_elec.F90.

◆ dhamiltonian_elec_external()

subroutine hamiltonian_elec_oct_m::dhamiltonian_elec_external ( type(hamiltonian_elec_t), intent(in)  this,
class(mesh_t), intent(in)  mesh,
type(wfs_elec_t), intent(in)  psib,
type(wfs_elec_t), intent(inout)  vpsib 
)
private

Definition at line 2192 of file hamiltonian_elec.F90.

◆ dhamiltonian_elec_apply_single()

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 
)
Parameters
[in]istthe index of the state
[in]ikthe 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.

◆ dhamiltonian_elec_magnus_apply_batch()

subroutine hamiltonian_elec_oct_m::dhamiltonian_elec_magnus_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)  psib,
type(wfs_elec_t), intent(inout)  hpsib,
real(real64), dimension(:, :, :), intent(in)  vmagnus 
)
private

Definition at line 2275 of file hamiltonian_elec.F90.

◆ dh_mgga_terms()

subroutine hamiltonian_elec_oct_m::dh_mgga_terms ( type(hamiltonian_elec_t), intent(in)  hm,
class(mesh_t), intent(in)  mesh,
type(wfs_elec_t), intent(inout)  psib,
type(wfs_elec_t), intent(inout)  hpsib,
type(wfs_elec_t), intent(inout)  lapl_psib,
logical, intent(in)  ghost_update 
)
private

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.

◆ dvmask()

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.

◆ zhamiltonian_elec_apply()

subroutine hamiltonian_elec_oct_m::zhamiltonian_elec_apply ( class(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
class(mesh_t), intent(in)  mesh,
class(batch_t), intent(inout), target  psib,
class(batch_t), intent(inout), target  hpsib,
integer, intent(in), optional  terms,
logical, intent(in), optional  set_bc 
)
private
Parameters
[in]set_bcIf set to .false. the boundary conditions are assumed to be set previously.

Definition at line 2492 of file hamiltonian_elec.F90.

◆ zhamiltonian_elec_magnus_apply()

subroutine hamiltonian_elec_oct_m::zhamiltonian_elec_magnus_apply ( class(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
class(mesh_t), intent(in)  mesh,
class(batch_t), intent(inout)  psib,
class(batch_t), intent(inout)  hpsib,
real(real64), dimension(:, :, :), intent(in)  vmagnus 
)
private

Definition at line 2521 of file hamiltonian_elec.F90.

◆ zhamiltonian_elec_apply_batch()

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 
)
Parameters
[in]set_bcIf set to .false. the boundary conditions are assumed to be set previously.

Definition at line 2549 of file hamiltonian_elec.F90.

◆ zhamiltonian_elec_external()

subroutine hamiltonian_elec_oct_m::zhamiltonian_elec_external ( type(hamiltonian_elec_t), intent(in)  this,
class(mesh_t), intent(in)  mesh,
type(wfs_elec_t), intent(in)  psib,
type(wfs_elec_t), intent(inout)  vpsib 
)
private

Definition at line 2765 of file hamiltonian_elec.F90.

◆ zhamiltonian_elec_apply_single()

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 
)
Parameters
[in]istthe index of the state
[in]ikthe 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.

◆ zhamiltonian_elec_magnus_apply_batch()

subroutine hamiltonian_elec_oct_m::zhamiltonian_elec_magnus_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)  psib,
type(wfs_elec_t), intent(inout)  hpsib,
real(real64), dimension(:, :, :), intent(in)  vmagnus 
)
private

Definition at line 2848 of file hamiltonian_elec.F90.

◆ zh_mgga_terms()

subroutine hamiltonian_elec_oct_m::zh_mgga_terms ( type(hamiltonian_elec_t), intent(in)  hm,
class(mesh_t), intent(in)  mesh,
type(wfs_elec_t), intent(inout)  psib,
type(wfs_elec_t), intent(inout)  hpsib,
type(wfs_elec_t), intent(inout)  lapl_psib,
logical, intent(in)  ghost_update 
)
private

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.

◆ zvmask()

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.

Variable Documentation

◆ length

integer, parameter, public hamiltonian_elec_oct_m::length = 1

Definition at line 317 of file hamiltonian_elec.F90.

◆ velocity

integer, parameter, public hamiltonian_elec_oct_m::velocity = 2

Definition at line 317 of file hamiltonian_elec.F90.