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)
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, ghost_update)
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, ghost_update)
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 324 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 765 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 828 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 840 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 862 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 870 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 885 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 899 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 916 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 934 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 1161 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 1264 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 1347 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 1355 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 1364 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 1397 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 1591 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 1609 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_phase

If set to .false. the phase will not be added to the states.

Definition at line 1658 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 1710 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 1730 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 1742 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]	kpt	k-point distribution
[in]	psib	Batched wave functions
[out]	psib_with_phase	Batched wave functions with phase applied

Definition at line 1766 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]

diag

hpsi(grmeshnp, hmdnspin)

Definition at line 1797 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_bc

If set to .false. the boundary conditions are assumed to be set previously.

Definition at line 1908 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 1937 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_bc

If set to .false. the boundary conditions are assumed to be set previously.

Definition at line 1965 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 2178 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]	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 2227 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 2261 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, logical, intent(in)  ghost_update  )

private

Definition at line 2313 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 2376 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_bc

If set to .false. the boundary conditions are assumed to be set previously.

Definition at line 2480 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 2509 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_bc

If set to .false. the boundary conditions are assumed to be set previously.

Definition at line 2537 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 2750 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]	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 2799 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 2833 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, logical, intent(in)  ghost_update  )

private

Definition at line 2885 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 2948 of file hamiltonian_elec.F90.

Variable Documentation

length

integer, parameter, public hamiltonian_elec_oct_m::length = 1

Definition at line 316 of file hamiltonian_elec.F90.

velocity

integer, parameter, public hamiltonian_elec_oct_m::velocity = 2

Definition at line 316 of file hamiltonian_elec.F90.