zora.F90 File Reference

Go to the source code of this file.

Modules
module	zora_oct_m
	This module implements the ZORA terms for the Hamoiltonian.

Data Types
interface	zora_oct_m::zora_t
	This class is responsible for calculating and applying the ZORA. More...

Functions/Subroutines
class(zora_t) function, pointer	zora_oct_m::zora_constructor (namespace, der, st_d, ep, mass)
	initialize the ZORA More...
subroutine	zora_oct_m::zora_finalize (this)
	finalize the ZORA object and free memory More...
subroutine	zora_oct_m::zora_update (this, der, potential)
	update the ZORA potentials More...
subroutine	zora_update_fully_relativistic ()
	update quantities, necessary only for fully relativistic ZORA More...
subroutine	zora_oct_m::dzora_apply_batch (this, mesh, der, states_dim, psib, hpsib)
	apply the ZORA to a batch of states psib More...
subroutine	zora_oct_m::zzora_apply_batch (this, mesh, der, states_dim, psib, hpsib)
	apply the ZORA to a batch of states psib More...

Variables
integer, parameter, public	zora_oct_m::zora_none = 0
	no ZORA More...
integer, parameter, public	zora_oct_m::zora_scalar_relativistic = 1
	ZORA for scalar relativistic calculations. More...
integer, parameter, public	zora_oct_m::zora_fully_relativistic = 2
	ZORA for fully relativistic calculations. More...

Function/Subroutine Documentation

zora_update_fully_relativistic()

subroutine zora_update::zora_update_fully_relativistic

private

update quantities, necessary only for fully relativistic ZORA

soc(:,:,1) = \( (\boldsymbol{\sigma} \times \nabla V )_x = (-(\nabla V)_y, (\nabla V)_y, 0, -(\nabla V)_z) \) soc(:,:,2) = \( (\boldsymbol{\sigma} \times \nabla V )_y = ((\nabla V)_x, -(\nabla V)_x, -(\nabla V)_z, 0) \) soc(:,:,3) = \( (\boldsymbol{\sigma} \times \nabla V )_z = (0, 0, (\nabla V)_y, (\nabla V)_x) \)

Definition at line 356 of file zora.F90.