Data Types
type	hamiltonian_elec_base_t
	The basic Hamiltonian for electronic system. More...

Functions/Subroutines
subroutine	hamiltonian_elec_base_init (this, nspin, mass, rashba_coupling)
	initialize the hamiltonian_elec_base_t object More...

subroutine	hamiltonian_elec_base_end (this)
	Finalizer for hamiltonian_elec_base_t. More...

subroutine	hamiltonian_elec_base_clear (this, np)
	This functions sets to zero all fields that are currently allocated. More...

subroutine	hamiltonian_elec_base_allocate (this, mesh, field, complex_potential)
	This function ensures that the corresponding field is allocated. More...

subroutine	hamiltonian_elec_base_update_magnetic_terms (this, mesh, gyromagnetic_ratio, ispin)
	update the magnetic terms of the hamiltonian_elec_base_t. More...

subroutine	hamiltonian_elec_base_accel_copy_pot (this, mesh, vtau)
	copy the potential to the acceleration device buffer More...

logical pure function	hamiltonian_elec_base_has_magnetic (this)
	return .true. if the Hamiltonian contains any magnetic field More...

logical pure function	hamiltonian_elec_base_has_zeeman (this)
	return .true. of the Hamiltonian contains a zeeman term More...

logical pure function	hamiltonian_elec_base_has_vector_potential (this)
	return .true. of the Hamiltonian contains any vector potential More...

subroutine	hamiltonian_elec_base_rashba (this, mesh, der, std, psib, vpsib)

subroutine	dhamiltonian_elec_base_local (this, mesh, std, ispin, psib, vpsib, async)
	apply the local potential (stored in the hamiltonian) to the states More...

subroutine, public	dhamiltonian_elec_base_local_sub (potential, mesh, std, ispin, psib, vpsib, Impotential, potential_accel, impotential_accel, async)
	apply a local potential to a set of states More...

subroutine	dhamiltonian_elec_base_magnetic (this, mesh, der, std, ep, ispin, psib, vpsib)
	apply magnetic terms form the Hamiltonian to the wave functions More...

subroutine	zhamiltonian_elec_base_local (this, mesh, std, ispin, psib, vpsib, async)
	apply the local potential (stored in the hamiltonian) to the states More...

subroutine, public	zhamiltonian_elec_base_local_sub (potential, mesh, std, ispin, psib, vpsib, Impotential, potential_accel, impotential_accel, async)
	apply a local potential to a set of states More...

subroutine	zhamiltonian_elec_base_magnetic (this, mesh, der, std, ep, ispin, psib, vpsib)
	apply magnetic terms form the Hamiltonian to the wave functions More...

Variables
integer, parameter, public	term_all = HUGE(1)

integer, parameter, public	term_kinetic = 1

integer, parameter, public	term_local_potential = 2

integer, parameter, public	term_non_local_potential = 4

integer, parameter, public	term_others = 8

integer, parameter, public	term_local_external = 16

integer, parameter, public	term_mgga = 32

integer, parameter, public	term_dft_u = 64

integer, parameter, public	term_rdmft_occ = 128

integer, parameter, public	field_potential = 1

integer, parameter, public	field_vector_potential = 2

integer, parameter, public	field_uniform_vector_potential = 4

integer, parameter, public	field_uniform_magnetic_field = 8

integer, parameter, public	field_magnetic_field = 16

Function/Subroutine Documentation

◆ hamiltonian_elec_base_init()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_init	(	class(hamiltonian_elec_base_t), intent(inout)	this,
		integer, intent(in)	nspin,
		real(real64), intent(in)	mass,
		real(real64), intent(in)	rashba_coupling
	)

private

initialize the hamiltonian_elec_base_t object

Definition at line 232 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_end()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_end ( class(hamiltonian_elec_base_t), intent(inout) this )

private

Finalizer for hamiltonian_elec_base_t.

Definition at line 250 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_clear()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_clear	(	class(hamiltonian_elec_base_t), intent(inout)	this,
		integer, intent(in)	np
	)

private

This functions sets to zero all fields that are currently allocated.

Definition at line 279 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_allocate()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_allocate	(	class(hamiltonian_elec_base_t), intent(inout)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	field,
		logical, intent(in)	complex_potential
	)

private

This function ensures that the corresponding field is allocated.

Definition at line 332 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_update_magnetic_terms()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_update_magnetic_terms	(	class(hamiltonian_elec_base_t), intent(inout)	this,
		class(mesh_t), intent(in)	mesh,
		real(real64), intent(in)	gyromagnetic_ratio,
		integer, intent(in)	ispin
	)

private

update the magnetic terms of the hamiltonian_elec_base_t.

If both a uniform and non-uniform vector potentials are allocated, this function copies the uniform in the non-uniform one. In the future it may perform other internal consistency operations.

Definition at line 413 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_accel_copy_pot()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_accel_copy_pot	(	class(hamiltonian_elec_base_t), intent(inout)	this,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:), intent(in), optional	vtau
	)

private

copy the potential to the acceleration device buffer

Definition at line 489 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_has_magnetic()

logical pure function hamiltonian_elec_base_oct_m::hamiltonian_elec_base_has_magnetic ( class(hamiltonian_elec_base_t), intent(in) this )

private

return .true. if the Hamiltonian contains any magnetic field

Definition at line 518 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_has_zeeman()

logical pure function hamiltonian_elec_base_oct_m::hamiltonian_elec_base_has_zeeman ( class(hamiltonian_elec_base_t), intent(in) this )

private

return .true. of the Hamiltonian contains a zeeman term

Definition at line 529 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_has_vector_potential()

logical pure function hamiltonian_elec_base_oct_m::hamiltonian_elec_base_has_vector_potential ( class(hamiltonian_elec_base_t), intent(in) this )

private

return .true. of the Hamiltonian contains any vector potential

Definition at line 539 of file hamiltonian_elec_base.F90.

◆ hamiltonian_elec_base_rashba()

subroutine hamiltonian_elec_base_oct_m::hamiltonian_elec_base_rashba	(	class(hamiltonian_elec_base_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(states_elec_dim_t), intent(in)	std,
		type(wfs_elec_t), intent(in), target	psib,
		type(wfs_elec_t), intent(inout), target	vpsib
	)

private

Definition at line 548 of file hamiltonian_elec_base.F90.

◆ dhamiltonian_elec_base_local()

subroutine hamiltonian_elec_base_oct_m::dhamiltonian_elec_base_local	(	class(hamiltonian_elec_base_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	vpsib,
		logical, intent(in), optional	async
	)

private

apply the local potential (stored in the hamiltonian) to the states

Parameters

[in]	std	dimensions of the states
[in]	ispin	spin channel
[in]	psib	original states
[in,out]	vpsib	states multiplied by local potential

Definition at line 677 of file hamiltonian_elec_base.F90.

◆ dhamiltonian_elec_base_local_sub()

subroutine, public hamiltonian_elec_base_oct_m::dhamiltonian_elec_base_local_sub	(	real(real64), dimension(:,:), intent(in), contiguous	potential,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		integer, intent(in)	ispin,
		class(batch_t), intent(in), target	psib,
		class(batch_t), intent(inout), target	vpsib,
		real(real64), dimension(:,:), intent(in), optional, contiguous	Impotential,
		type(accel_mem_t), intent(in), optional, target	potential_accel,
		type(accel_mem_t), intent(in), optional, target	impotential_accel,
		logical, intent(in), optional	async
	)

apply a local potential to a set of states

This auxiliary routine multiples the wave functions in psib by a potential, provided as argument, and returns the new set of states in vpsib.

Parameters

[in]	potential	real potential v
[in]	mesh	the mesh
[in]	std	dimensions of the states
[in]	ispin	spin channel
[in]	psib	original wave functions
[in,out]	vpsib	wave functions multiplied by v
[in]	impotential	optional imaginary potential
[in]	potential_accel	device buffer for Re(v)
[in]	impotential_accel	devide buffer for Im(v)

Definition at line 716 of file hamiltonian_elec_base.F90.

◆ dhamiltonian_elec_base_magnetic()

subroutine hamiltonian_elec_base_oct_m::dhamiltonian_elec_base_magnetic	(	class(hamiltonian_elec_base_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(states_elec_dim_t), intent(in)	std,
		type(epot_t), intent(in)	ep,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout), target	psib,
		type(wfs_elec_t), intent(inout), target	vpsib
	)

private

apply magnetic terms form the Hamiltonian to the wave functions

Definition at line 952 of file hamiltonian_elec_base.F90.

◆ zhamiltonian_elec_base_local()

subroutine hamiltonian_elec_base_oct_m::zhamiltonian_elec_base_local	(	class(hamiltonian_elec_base_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	vpsib,
		logical, intent(in), optional	async
	)

private

apply the local potential (stored in the hamiltonian) to the states

Parameters

[in]	std	dimensions of the states
[in]	ispin	spin channel
[in]	psib	original states
[in,out]	vpsib	states multiplied by local potential

Definition at line 1101 of file hamiltonian_elec_base.F90.

◆ zhamiltonian_elec_base_local_sub()

subroutine, public hamiltonian_elec_base_oct_m::zhamiltonian_elec_base_local_sub	(	real(real64), dimension(:,:), intent(in), contiguous	potential,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		integer, intent(in)	ispin,
		class(batch_t), intent(in), target	psib,
		class(batch_t), intent(inout), target	vpsib,
		real(real64), dimension(:,:), intent(in), optional, contiguous	Impotential,
		type(accel_mem_t), intent(in), optional, target	potential_accel,
		type(accel_mem_t), intent(in), optional, target	impotential_accel,
		logical, intent(in), optional	async
	)

apply a local potential to a set of states

This auxiliary routine multiples the wave functions in psib by a potential, provided as argument, and returns the new set of states in vpsib.

Parameters

[in]	potential	real potential v
[in]	mesh	the mesh
[in]	std	dimensions of the states
[in]	ispin	spin channel
[in]	psib	original wave functions
[in,out]	vpsib	wave functions multiplied by v
[in]	impotential	optional imaginary potential
[in]	potential_accel	device buffer for Re(v)
[in]	impotential_accel	devide buffer for Im(v)

Definition at line 1140 of file hamiltonian_elec_base.F90.

◆ zhamiltonian_elec_base_magnetic()

subroutine hamiltonian_elec_base_oct_m::zhamiltonian_elec_base_magnetic	(	class(hamiltonian_elec_base_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(states_elec_dim_t), intent(in)	std,
		type(epot_t), intent(in)	ep,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout), target	psib,
		type(wfs_elec_t), intent(inout), target	vpsib
	)

private

apply magnetic terms form the Hamiltonian to the wave functions

Definition at line 1466 of file hamiltonian_elec_base.F90.

Variable Documentation

◆ term_all

integer, parameter, public hamiltonian_elec_base_oct_m::term_all = HUGE(1)

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_kinetic

integer, parameter, public hamiltonian_elec_base_oct_m::term_kinetic = 1

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_local_potential

integer, parameter, public hamiltonian_elec_base_oct_m::term_local_potential = 2

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_non_local_potential

integer, parameter, public hamiltonian_elec_base_oct_m::term_non_local_potential = 4

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_others

integer, parameter, public hamiltonian_elec_base_oct_m::term_others = 8

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_local_external

integer, parameter, public hamiltonian_elec_base_oct_m::term_local_external = 16

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_mgga

integer, parameter, public hamiltonian_elec_base_oct_m::term_mgga = 32

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_dft_u

integer, parameter, public hamiltonian_elec_base_oct_m::term_dft_u = 64

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ term_rdmft_occ

integer, parameter, public hamiltonian_elec_base_oct_m::term_rdmft_occ = 128

Definition at line 209 of file hamiltonian_elec_base.F90.

◆ field_potential

integer, parameter, public hamiltonian_elec_base_oct_m::field_potential = 1

Definition at line 220 of file hamiltonian_elec_base.F90.

◆ field_vector_potential

integer, parameter, public hamiltonian_elec_base_oct_m::field_vector_potential = 2

Definition at line 220 of file hamiltonian_elec_base.F90.

◆ field_uniform_vector_potential

integer, parameter, public hamiltonian_elec_base_oct_m::field_uniform_vector_potential = 4

Definition at line 220 of file hamiltonian_elec_base.F90.

◆ field_uniform_magnetic_field

integer, parameter, public hamiltonian_elec_base_oct_m::field_uniform_magnetic_field = 8

Definition at line 220 of file hamiltonian_elec_base.F90.

◆ field_magnetic_field

integer, parameter, public hamiltonian_elec_base_oct_m::field_magnetic_field = 16

Definition at line 220 of file hamiltonian_elec_base.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ hamiltonian_elec_base_init()

◆ hamiltonian_elec_base_end()

◆ hamiltonian_elec_base_clear()

◆ hamiltonian_elec_base_allocate()

◆ hamiltonian_elec_base_update_magnetic_terms()

◆ hamiltonian_elec_base_accel_copy_pot()

◆ hamiltonian_elec_base_has_magnetic()

◆ hamiltonian_elec_base_has_zeeman()

◆ hamiltonian_elec_base_has_vector_potential()

◆ hamiltonian_elec_base_rashba()

◆ dhamiltonian_elec_base_local()

◆ dhamiltonian_elec_base_local_sub()

◆ dhamiltonian_elec_base_magnetic()

◆ zhamiltonian_elec_base_local()

◆ zhamiltonian_elec_base_local_sub()

◆ zhamiltonian_elec_base_magnetic()

Variable Documentation

◆ term_all

◆ term_kinetic

◆ term_local_potential

◆ term_non_local_potential

◆ term_others

◆ term_local_external

◆ term_mgga

◆ term_dft_u

◆ term_rdmft_occ

◆ field_potential

◆ field_vector_potential

◆ field_uniform_vector_potential

◆ field_uniform_magnetic_field

◆ field_magnetic_field