A module to handle KS potential, without the external potential. More...

Detailed Description

A module to handle KS potential, without the external potential.

The object knows how to dump, load, and interpolate its potentials. The main motivation is to hide the data behind some getters/setters, to avoid data getting out of scope

Data Types
type	ks_potential_t

type	xc_copied_potentials_t

Functions/Subroutines
subroutine	ks_potential_init (this, der, np, np_part, nspin, theory_level, needs_vtau)
	Allocate the memory for the KS potentials. More...

subroutine	ks_potential_end (this)
	Releases the memory for the KS potentials. More...

subroutine	ks_potential_set_vtau (this, vtau)
	Set vtau and update the corresponding GPU buffer. More...

subroutine	ks_potential_update_vtau_buffer (this)
	Update vtau GPU buffer. More...

subroutine	ks_potential_add_vhxc (this, pot, nspin)
	Adds vHxc to the potential. More...

subroutine	ks_potential_dump_vhxc (this, restart, space, mesh, ierr)
	Dumps the vhxc potentials. More...

subroutine	ks_potential_load_vhxc (this, restart, space, mesh, ierr)
	Loads the vhxc potentials. More...

subroutine	ks_potential_init_interpolation (this, vksold, order)
	Initialize the potential interpolation. More...

subroutine	ks_potential_run_zero_iter (this, vksold)
	Run zero iter for the interpolation. More...

subroutine	ks_potential_interpolation_new (this, vksold, current_time, dt)
	New interpolation point for the interpolation. More...

subroutine	ks_potential_get_interpolated_potentials (this, vksold, history, storage)
	Get the interpolated potentials from history. More...

subroutine	ks_potential_set_interpolated_potentials (this, vksold, history)
	Set the interpolated potentials to history. More...

subroutine	ks_potential_interpolate_potentials (this, vksold, order, current_time, dt, interpolation_time)
	Interpolate potentials to a new time. More...

subroutine, public	vtau_set_vout (field, this)

subroutine, public	vtau_set_vin (field, this)

subroutine, public	vtau_get_vnew (field, this)

subroutine	ks_potential_output_potentials (this, namespace, how, dir, space, mesh, pos, atoms, grp)
	Outputs vh, vxc, and vtau potentials. More...

subroutine	ks_potential_storage_allocate (this, copy)
	Copy the potentials to a storage object. More...

subroutine	ks_potential_store_copy (this, copy)
	Copy the potentials to a storage object. More...

subroutine	ks_potential_restore_copy (this, copy)
	Copy the potentials from a storage object. More...

subroutine	xc_copied_potentials_copy_vhxc_to_buffer (this, np, nspin, pnp, buffer)
	Copy the vhxc potential to a gpu buffer. More...

subroutine, public	xc_copied_potentials_end (this)
	Finalizer for the copied potentials. More...

real(real64) function	ks_potential_check_convergence (this, copy, mesh, rho, qtot)
	Check the convergence of a vhxc for predictor-corrector. More...

subroutine	ks_potential_perform_interpolation (this, vksold, times, current_time)
	Perform a time interpolation of the potentials. More...

subroutine	ks_potential_mix_potentials (this, vold, dt)
	Replace vold potentials by 0.5*dt(vold + vhxc) More...

subroutine	zks_potential_mult_vhxc (this, mf, ispin)
	Multiply a mesh function by vHxc. More...

subroutine	zks_potential_apply_vtau_psi (this, mesh, d, ispin, psib, vpsib)
	Wrapper to hamiltonian_elec_base_local_sub to hide the data of vtau. More...

subroutine	zks_potential_apply_lapl_vtau_psi (this, mesh, d, ispin, psib, vpsib)
	Wrapper to hamiltonian_elec_base_local_sub to hide the data of lapl_vtau. More...

subroutine	zks_potential_current_mass_renormalization (this, gpsi, space_dim, ndim, ispin)
	Nonlocal contribution of vtau for the current. More...

subroutine	dks_potential_mult_vhxc (this, mf, ispin)
	Multiply a mesh function by vHxc. More...

subroutine	dks_potential_apply_vtau_psi (this, mesh, d, ispin, psib, vpsib)
	Wrapper to hamiltonian_elec_base_local_sub to hide the data of vtau. More...

subroutine	dks_potential_apply_lapl_vtau_psi (this, mesh, d, ispin, psib, vpsib)
	Wrapper to hamiltonian_elec_base_local_sub to hide the data of lapl_vtau. More...

subroutine	dks_potential_current_mass_renormalization (this, gpsi, space_dim, ndim, ispin)
	Nonlocal contribution of vtau for the current. More...

Variables
integer, parameter, public	independent_particles = 2

integer, parameter, public	hartree = 1

integer, parameter, public	hartree_fock = 3

integer, parameter, public	kohn_sham_dft = 4

integer, parameter, public	generalized_kohn_sham_dft = 5

integer, parameter, public	rdmft = 7

Function/Subroutine Documentation

◆ ks_potential_init()

subroutine ks_potential_oct_m::ks_potential_init	(	class(ks_potential_t), intent(inout)	this,
		type(derivatives_t), intent(in), target	der,
		integer, intent(in)	np,
		integer, intent(in)	np_part,
		integer, intent(in)	nspin,
		integer, intent(in)	theory_level,
		logical, intent(in)	needs_vtau
	)

private

Allocate the memory for the KS potentials.

Definition at line 232 of file ks_potential.F90.

◆ ks_potential_end()

subroutine ks_potential_oct_m::ks_potential_end ( class(ks_potential_t), intent(inout) this )

private

Releases the memory for the KS potentials.

Definition at line 280 of file ks_potential.F90.

◆ ks_potential_set_vtau()

subroutine ks_potential_oct_m::ks_potential_set_vtau	(	class(ks_potential_t), intent(inout)	this,
		real(real64), dimension(:,:), intent(in), contiguous	vtau
	)

private

Set vtau and update the corresponding GPU buffer.

Definition at line 300 of file ks_potential.F90.

◆ ks_potential_update_vtau_buffer()

subroutine ks_potential_oct_m::ks_potential_update_vtau_buffer ( class(ks_potential_t), intent(inout) this )

private

Update vtau GPU buffer.

Definition at line 316 of file ks_potential.F90.

◆ ks_potential_add_vhxc()

subroutine ks_potential_oct_m::ks_potential_add_vhxc	(	class(ks_potential_t), intent(in)	this,
		real(real64), dimension(:,:), intent(inout), contiguous	pot,
		integer, intent(in), optional	nspin
	)

private

Adds vHxc to the potential.

Parameters

[in,out] pot On exit, vHxc has been added

Definition at line 342 of file ks_potential.F90.

◆ ks_potential_dump_vhxc()

subroutine ks_potential_oct_m::ks_potential_dump_vhxc	(	class(ks_potential_t), intent(in)	this,
		type(restart_t), intent(in)	restart,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(out)	ierr
	)

private

Dumps the vhxc potentials.

Definition at line 365 of file ks_potential.F90.

◆ ks_potential_load_vhxc()

subroutine ks_potential_oct_m::ks_potential_load_vhxc	(	class(ks_potential_t), intent(inout)	this,
		type(restart_t), intent(in)	restart,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(out)	ierr
	)

private

Loads the vhxc potentials.

Definition at line 454 of file ks_potential.F90.

◆ ks_potential_init_interpolation()

subroutine ks_potential_oct_m::ks_potential_init_interpolation	(	class(ks_potential_t), intent(in)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		integer, intent(in), optional	order
	)

private

Initialize the potential interpolation.

Definition at line 512 of file ks_potential.F90.

◆ ks_potential_run_zero_iter()

subroutine ks_potential_oct_m::ks_potential_run_zero_iter	(	class(ks_potential_t), intent(in)	this,
		type(potential_interpolation_t), intent(inout)	vksold
	)

private

Run zero iter for the interpolation.

Definition at line 525 of file ks_potential.F90.

◆ ks_potential_interpolation_new()

subroutine ks_potential_oct_m::ks_potential_interpolation_new	(	class(ks_potential_t), intent(in)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		real(real64), intent(in)	current_time,
		real(real64), intent(in)	dt
	)

private

New interpolation point for the interpolation.

Definition at line 537 of file ks_potential.F90.

◆ ks_potential_get_interpolated_potentials()

subroutine ks_potential_oct_m::ks_potential_get_interpolated_potentials	(	class(ks_potential_t), intent(inout)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		integer, intent(in)	history,
		type(xc_copied_potentials_t), intent(inout), optional	storage
	)

private

Get the interpolated potentials from history.

If the optional argument storage is present, the data are copied to this one instead

Definition at line 553 of file ks_potential.F90.

◆ ks_potential_set_interpolated_potentials()

subroutine ks_potential_oct_m::ks_potential_set_interpolated_potentials	(	class(ks_potential_t), intent(in)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		integer, intent(in)	history
	)

private

Set the interpolated potentials to history.

Definition at line 583 of file ks_potential.F90.

◆ ks_potential_interpolate_potentials()

subroutine ks_potential_oct_m::ks_potential_interpolate_potentials	(	class(ks_potential_t), intent(inout)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		integer, intent(in)	order,
		real(real64), intent(in)	current_time,
		real(real64), intent(in)	dt,
		real(real64), intent(in)	interpolation_time
	)

private

Interpolate potentials to a new time.

Definition at line 603 of file ks_potential.F90.

◆ vtau_set_vout()

subroutine, public ks_potential_oct_m::vtau_set_vout	(	type(mixfield_t), intent(inout)	field,
		type(ks_potential_t), intent(in)	this
	)

Definition at line 628 of file ks_potential.F90.

◆ vtau_set_vin()

subroutine, public ks_potential_oct_m::vtau_set_vin	(	type(mixfield_t), intent(inout)	field,
		type(ks_potential_t), intent(in)	this
	)

Definition at line 640 of file ks_potential.F90.

◆ vtau_get_vnew()

subroutine, public ks_potential_oct_m::vtau_get_vnew	(	type(mixfield_t), intent(in)	field,
		type(ks_potential_t), intent(inout)	this
	)

Definition at line 652 of file ks_potential.F90.

◆ ks_potential_output_potentials()

subroutine ks_potential_oct_m::ks_potential_output_potentials	(	class(ks_potential_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp
	)

private

Outputs vh, vxc, and vtau potentials.

Parameters

[in] grp the group that shares the same data, must contain the domains group

Definition at line 666 of file ks_potential.F90.

◆ ks_potential_storage_allocate()

subroutine ks_potential_oct_m::ks_potential_storage_allocate	(	class(ks_potential_t), intent(in)	this,
		type(xc_copied_potentials_t), intent(inout)	copy
	)

private

Copy the potentials to a storage object.

Definition at line 701 of file ks_potential.F90.

◆ ks_potential_store_copy()

subroutine ks_potential_oct_m::ks_potential_store_copy	(	class(ks_potential_t), intent(in)	this,
		type(xc_copied_potentials_t), intent(inout)	copy
	)

private

Copy the potentials to a storage object.

Definition at line 720 of file ks_potential.F90.

◆ ks_potential_restore_copy()

subroutine ks_potential_oct_m::ks_potential_restore_copy	(	class(ks_potential_t), intent(inout)	this,
		type(xc_copied_potentials_t), intent(in)	copy
	)

private

Copy the potentials from a storage object.

Definition at line 738 of file ks_potential.F90.

◆ xc_copied_potentials_copy_vhxc_to_buffer()

subroutine ks_potential_oct_m::xc_copied_potentials_copy_vhxc_to_buffer	(	class(xc_copied_potentials_t), intent(in)	this,
		integer(int64), intent(in)	np,
		integer, intent(in)	nspin,
		integer(int64), intent(in)	pnp,
		type(accel_mem_t), intent(inout)	buffer
	)

private

Copy the vhxc potential to a gpu buffer.

Definition at line 757 of file ks_potential.F90.

◆ xc_copied_potentials_end()

subroutine, public ks_potential_oct_m::xc_copied_potentials_end ( type(xc_copied_potentials_t), intent(inout) this )

Finalizer for the copied potentials.

Definition at line 776 of file ks_potential.F90.

◆ ks_potential_check_convergence()

real(real64) function ks_potential_oct_m::ks_potential_check_convergence	(	class(ks_potential_t), intent(in)	this,
		type(xc_copied_potentials_t), intent(in)	copy,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:), intent(in)	rho,
		real(real64), intent(in)	qtot
	)

private

Check the convergence of a vhxc for predictor-corrector.

now check how much the potential changed We multiply by the density to compute the first moment This avoids spurious effects for post-LDA functionals when at the border of the box for isolated systems.

Definition at line 789 of file ks_potential.F90.

◆ ks_potential_perform_interpolation()

subroutine ks_potential_oct_m::ks_potential_perform_interpolation	(	class(ks_potential_t), intent(inout)	this,
		type(potential_interpolation_t), intent(inout)	vksold,
		real(real64), dimension(:), intent(in)	times,
		real(real64), intent(in)	current_time
	)

private

Perform a time interpolation of the potentials.

Definition at line 823 of file ks_potential.F90.

◆ ks_potential_mix_potentials()

subroutine ks_potential_oct_m::ks_potential_mix_potentials	(	class(ks_potential_t), intent(in)	this,
		type(xc_copied_potentials_t), intent(inout)	vold,
		real(real64), intent(in)	dt
	)

private

Replace vold potentials by 0.5*dt(vold + vhxc)

Definition at line 842 of file ks_potential.F90.

◆ zks_potential_mult_vhxc()

subroutine ks_potential_oct_m::zks_potential_mult_vhxc	(	class(ks_potential_t), intent(in)	this,
		complex(real64), dimension(:), intent(inout)	mf,
		integer	ispin
	)

private

Multiply a mesh function by vHxc.

Parameters

[in,out] mf On exit, vHxc has been added

Definition at line 941 of file ks_potential.F90.

◆ zks_potential_apply_vtau_psi()

subroutine ks_potential_oct_m::zks_potential_apply_vtau_psi	(	class(ks_potential_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	d,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout)	psib,
		type(wfs_elec_t), intent(inout)	vpsib
	)

private

Wrapper to hamiltonian_elec_base_local_sub to hide the data of vtau.

Definition at line 961 of file ks_potential.F90.

◆ zks_potential_apply_lapl_vtau_psi()

subroutine ks_potential_oct_m::zks_potential_apply_lapl_vtau_psi	(	class(ks_potential_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	d,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout)	psib,
		type(wfs_elec_t), intent(inout)	vpsib
	)

private

Wrapper to hamiltonian_elec_base_local_sub to hide the data of lapl_vtau.

Definition at line 978 of file ks_potential.F90.

◆ zks_potential_current_mass_renormalization()

subroutine ks_potential_oct_m::zks_potential_current_mass_renormalization	(	class(ks_potential_t), intent(in)	this,
		complex(real64), dimension(:,:,:), intent(inout)	gpsi,
		integer, intent(in)	space_dim,
		integer, intent(in)	ndim,
		integer, intent(in)	ispin
	)

private

Nonlocal contribution of vtau for the current.

A nonlocal contribution from the MGGA potential must be included This must be done first, as this is like a position-dependent mass as a renormalization of the gradient

Parameters

[in,out] gpsi Gradient of psi (np, spacedim, ndim)

Definition at line 1000 of file ks_potential.F90.

◆ dks_potential_mult_vhxc()

subroutine ks_potential_oct_m::dks_potential_mult_vhxc	(	class(ks_potential_t), intent(in)	this,
		real(real64), dimension(:), intent(inout)	mf,
		integer	ispin
	)

private

Multiply a mesh function by vHxc.

Parameters

[in,out] mf On exit, vHxc has been added

Definition at line 1103 of file ks_potential.F90.

◆ dks_potential_apply_vtau_psi()

subroutine ks_potential_oct_m::dks_potential_apply_vtau_psi	(	class(ks_potential_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	d,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout)	psib,
		type(wfs_elec_t), intent(inout)	vpsib
	)

private

Wrapper to hamiltonian_elec_base_local_sub to hide the data of vtau.

Definition at line 1123 of file ks_potential.F90.

◆ dks_potential_apply_lapl_vtau_psi()

subroutine ks_potential_oct_m::dks_potential_apply_lapl_vtau_psi	(	class(ks_potential_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	d,
		integer, intent(in)	ispin,
		type(wfs_elec_t), intent(inout)	psib,
		type(wfs_elec_t), intent(inout)	vpsib
	)

private

Wrapper to hamiltonian_elec_base_local_sub to hide the data of lapl_vtau.

Definition at line 1140 of file ks_potential.F90.

◆ dks_potential_current_mass_renormalization()

subroutine ks_potential_oct_m::dks_potential_current_mass_renormalization	(	class(ks_potential_t), intent(in)	this,
		real(real64), dimension(:,:,:), intent(inout)	gpsi,
		integer, intent(in)	space_dim,
		integer, intent(in)	ndim,
		integer, intent(in)	ispin
	)

private

Nonlocal contribution of vtau for the current.

A nonlocal contribution from the MGGA potential must be included This must be done first, as this is like a position-dependent mass as a renormalization of the gradient

Parameters

[in,out] gpsi Gradient of psi (np, spacedim, ndim)

Definition at line 1162 of file ks_potential.F90.

Variable Documentation

◆ independent_particles

integer, parameter, public ks_potential_oct_m::independent_particles = 2

Definition at line 160 of file ks_potential.F90.

◆ hartree

integer, parameter, public ks_potential_oct_m::hartree = 1

Definition at line 160 of file ks_potential.F90.

◆ hartree_fock

integer, parameter, public ks_potential_oct_m::hartree_fock = 3

Definition at line 160 of file ks_potential.F90.

◆ kohn_sham_dft

integer, parameter, public ks_potential_oct_m::kohn_sham_dft = 4

Definition at line 160 of file ks_potential.F90.

◆ generalized_kohn_sham_dft

integer, parameter, public ks_potential_oct_m::generalized_kohn_sham_dft = 5

Definition at line 160 of file ks_potential.F90.

◆ rdmft

integer, parameter, public ks_potential_oct_m::rdmft = 7

Definition at line 160 of file ks_potential.F90.

Detailed Description

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ ks_potential_init()

◆ ks_potential_end()

◆ ks_potential_set_vtau()

◆ ks_potential_update_vtau_buffer()

◆ ks_potential_add_vhxc()

◆ ks_potential_dump_vhxc()

◆ ks_potential_load_vhxc()

◆ ks_potential_init_interpolation()

◆ ks_potential_run_zero_iter()

◆ ks_potential_interpolation_new()

◆ ks_potential_get_interpolated_potentials()

◆ ks_potential_set_interpolated_potentials()

◆ ks_potential_interpolate_potentials()

◆ vtau_set_vout()

◆ vtau_set_vin()

◆ vtau_get_vnew()

◆ ks_potential_output_potentials()

◆ ks_potential_storage_allocate()

◆ ks_potential_store_copy()

◆ ks_potential_restore_copy()

◆ xc_copied_potentials_copy_vhxc_to_buffer()

◆ xc_copied_potentials_end()

◆ ks_potential_check_convergence()

◆ ks_potential_perform_interpolation()

◆ ks_potential_mix_potentials()

◆ zks_potential_mult_vhxc()

◆ zks_potential_apply_vtau_psi()

◆ zks_potential_apply_lapl_vtau_psi()

◆ zks_potential_current_mass_renormalization()

◆ dks_potential_mult_vhxc()

◆ dks_potential_apply_vtau_psi()

◆ dks_potential_apply_lapl_vtau_psi()

◆ dks_potential_current_mass_renormalization()

Variable Documentation

◆ independent_particles

◆ hartree

◆ hartree_fock

◆ kohn_sham_dft

◆ generalized_kohn_sham_dft

◆ rdmft