density_oct_m Module Reference

This module implements a calculator for the density and defines related functions. More...

Detailed Description

This module implements a calculator for the density and defines related functions.

It takes care of accumulating the orbital densities from all occupied states and performs the summation over k-points, if necessary. It also encapsulates the GPU operations.

Data Types
type	density_calc_t
	The calculator object. More...

Functions/Subroutines
subroutine, public	density_calc_init (this, st, gr, density, ep, vnl, phase)
	initialize the density calculator More...
subroutine	density_calc_pack (this, async)
	prepare the density calculator for GPU use More...
subroutine	density_calc_state (this, psib, istin)
	Calculate contribution to the density from state istin. More...
subroutine, public	density_calc_accumulate (this, psib, async)
	Accumulate weighted orbital densities for a batch psib. More...
subroutine	density_calc_accumulate_uspp (this, psib, ispin, weight)
	Accumulate the real-space USPP augmentation density for one wavefunction batch. More...
subroutine, public	density_calc_end (this, allreduce, symmetrize, buff_density)
	Finalize the density calculation. More...
subroutine, public	density_calc (st, gr, density, istin, ep, vnl, phase)
	Computes the density from the orbitals in st. More...
subroutine, public	states_elec_freeze_orbitals (st, namespace, space, gr, mc, kpoints, n, family_is_mgga)
	Calculate partial density for frozen orbitals. More...
subroutine, public	states_elec_freeze_redistribute_states (st, namespace, mesh, mc, nn)
subroutine, public	states_elec_freeze_adjust_qtot (st)
subroutine, public	states_elec_total_density (st, mesh, total_rho)
	This routine calculates the total electronic density. More...
subroutine, public	states_elec_sync_buff_density (st, mesh)
	Synchronize the GPU density buffer with the host density strho. More...
subroutine, public	ddensity_accumulate_grad (space, mesh, st, psib, grad_psib, grad_rho)
	Accumulate \( \sum_i \psi_i^{*} \nabla \psi_i \) within a batch. More...
subroutine, public	zdensity_accumulate_grad (space, mesh, st, psib, grad_psib, grad_rho)
	Accumulate \( \sum_i \psi_i^{*} \nabla \psi_i \) within a batch. More...

Function/Subroutine Documentation

density_calc_init()

subroutine, public density_oct_m::density_calc_init	(	type(density_calc_t), intent(out)	this,
		type(states_elec_t), intent(in), target	st,
		type(grid_t), intent(in), target	gr,
		real(real64), dimension(:, :), intent(out), target, contiguous	density,
		type(epot_t), intent(in), optional, target	ep,
		type(nonlocal_pseudopotential_t), intent(in), optional, target	vnl,
		type(phase_t), intent(in), optional, target	phase
	)

initialize the density calculator

Store pointers to the density, states and grid, initialize the density to zero and check that the array sizes are consistant.

Definition at line 176 of file density.F90.

density_calc_pack()

subroutine density_oct_m::density_calc_pack ( type(density_calc_t), intent(inout)  this, logical, intent(in), optional  async  )

private

prepare the density calculator for GPU use

Definition at line 228 of file density.F90.

density_calc_state()

subroutine density_oct_m::density_calc_state ( type(density_calc_t), intent(inout)  this, type(wfs_elec_t), intent(in)  psib, integer, intent(in)  istin  )

private

Calculate contribution to the density from state istin.

The orbital density is already multiplied by the weight and occupation

Definition at line 249 of file density.F90.

density_calc_accumulate()

subroutine, public density_oct_m::density_calc_accumulate	(	type(density_calc_t), intent(inout)	this,
		type(wfs_elec_t), intent(in)	psib,
		logical, intent(in), optional	async
	)

Accumulate weighted orbital densities for a batch psib.

Definition at line 404 of file density.F90.

density_calc_accumulate_uspp()

subroutine density_oct_m::density_calc_accumulate_uspp ( type(density_calc_t), intent(inout)  this, type(wfs_elec_t), intent(in)  psib, integer, intent(in)  ispin, real(real64), dimension(:), intent(in)  weight  )

private

Accumulate the real-space USPP augmentation density for one wavefunction batch.

Definition at line 576 of file density.F90.

density_calc_end()

subroutine, public density_oct_m::density_calc_end	(	type(density_calc_t), intent(inout)	this,
		logical, intent(in), optional	allreduce,
		logical, intent(in), optional	symmetrize,
		type(accel_mem_t), intent(inout), optional	buff_density
	)

Finalize the density calculation.

If GPU was used, copy the density back to CPU memory. In case of states or k-point parallelization, perform the reduction (unless specified otherwise), If requested, symmetrize the density If GPU was used, and an optional buffer is provided, save the density in it.

Definition at line 748 of file density.F90.

density_calc()

subroutine, public density_oct_m::density_calc	(	type(states_elec_t), intent(inout)	st,
		type(grid_t), intent(in)	gr,
		real(real64), dimension(:, :), intent(out), contiguous	density,
		integer, intent(in), optional	istin,
		type(epot_t), intent(in), optional, target	ep,
		type(nonlocal_pseudopotential_t), intent(in), optional, target	vnl,
		type(phase_t), intent(in), optional, target	phase
	)

Computes the density from the orbitals in st.

This routine handles the sum over states, and if present state or k-point parallelization. Optionally, a state resolved density can be calculated.

Parameters

[in,out]	st	the states for which the density is calculated
[in]	gr	the underlying grid
[out]	density	the resulting density
[in]	istin	optional state index for orbital densities
[in]	phase	Bloch phase, required for USPP augmentation at k /= 0

Definition at line 831 of file density.F90.

states_elec_freeze_orbitals()

subroutine, public density_oct_m::states_elec_freeze_orbitals	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(multicomm_t), intent(in)	mc,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	n,
		logical, intent(in)	family_is_mgga
	)

Calculate partial density for frozen orbitals.

Definition at line 879 of file density.F90.

states_elec_freeze_redistribute_states()

subroutine, public density_oct_m::states_elec_freeze_redistribute_states	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(multicomm_t), intent(in)	mc,
		integer, intent(in)	nn
	)

Definition at line 1014 of file density.F90.

states_elec_freeze_adjust_qtot()

subroutine, public density_oct_m::states_elec_freeze_adjust_qtot

(

type(states_elec_t), intent(inout)

st

)

Definition at line 1042 of file density.F90.

states_elec_total_density()

subroutine, public density_oct_m::states_elec_total_density	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:,:), intent(out), contiguous	total_rho
	)

This routine calculates the total electronic density.

This is the sum of the part coming from the orbitals, the non-linear core corrections and the frozen orbitals.

Note

The resulting total density should only be used for the calculation of the xc energy or potential, as in other places only the valence density is expected.

Definition at line 1081 of file density.F90.

states_elec_sync_buff_density()

subroutine, public density_oct_m::states_elec_sync_buff_density	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh
	)

Synchronize the GPU density buffer with the host density strho.

Definition at line 1109 of file density.F90.

ddensity_accumulate_grad()

subroutine, public density_oct_m::ddensity_accumulate_grad	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), dimension(:), intent(in), contiguous	grad_psib,
		real(real64), dimension(:, :), intent(inout), contiguous	grad_rho
	)

Accumulate \( \sum_i \psi_i^{*} \nabla \psi_i \) within a batch.

Definition at line 1199 of file density.F90.

zdensity_accumulate_grad()

subroutine, public density_oct_m::zdensity_accumulate_grad	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), dimension(:), intent(in), contiguous	grad_psib,
		real(real64), dimension(:, :), intent(inout), contiguous	grad_rho
	)

Accumulate \( \sum_i \psi_i^{*} \nabla \psi_i \) within a batch.

Definition at line 1389 of file density.F90.