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 760 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 823 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 835 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 857 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 865 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 880 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 894 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 911 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 929 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 1156 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 1256 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 1339 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 1347 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 1356 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 1389 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 1580 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 1598 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 1647 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 1699 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 1719 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 1731 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 1755 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 1786 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 1897 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 1926 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 1954 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 2166 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 2215 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 2249 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 2301 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 2364 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 2468 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 2497 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 2525 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 2737 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 2786 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 2820 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 2872 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 2935 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.