density.F90 File Reference

Go to the source code of this file.

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

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

Functions/Subroutines
subroutine, public	density_oct_m::density_calc_init (this, st, gr, density)
	initialize the density calculator More...
subroutine	density_oct_m::density_calc_pack (this, async)
	prepare the density calculator for GPU use More...
subroutine	density_oct_m::density_calc_state (this, psib, istin)
	Calculate contribution to the density from state istin. More...
subroutine, public	density_oct_m::density_calc_accumulate (this, psib, async)
	Accumulate weighted orbital densities for a batch psib. More...
subroutine, public	density_oct_m::density_calc_end (this, allreduce, symmetrize)
	Finalize the density calculation. More...
subroutine, public	density_oct_m::density_calc (st, gr, density, istin)
	Computes the density from the orbitals in st. More...
subroutine, public	density_oct_m::states_elec_freeze_orbitals (st, namespace, space, gr, mc, kpoints, n, family_is_mgga)
	Calculate partial density for frozen orbitals. More...
subroutine, public	density_oct_m::states_elec_freeze_redistribute_states (st, namespace, mesh, mc, nn)
subroutine, public	density_oct_m::states_elec_freeze_adjust_qtot (st)
subroutine, public	density_oct_m::states_elec_total_density (st, mesh, total_rho)
	This routine calculates the total electronic density. More...
subroutine, public	density_oct_m::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	density_oct_m::zdensity_accumulate_grad (space, mesh, st, psib, grad_psib, grad_rho)
	Accumulate \( \sum_i \psi_i^{*} \nabla \psi_i \) within a batch. More...