zora_oct_m::zora_t Interface Reference

This class is responsible for calculating and applying the ZORA. More...

Detailed Description

This class is responsible for calculating and applying the ZORA.

Definition at line 145 of file zora.F90.

Private Member Functions
procedure	update => zora_update
	update the ZORA potentials More...
procedure	dapply_batch => dzora_apply_batch
	apply the ZORA to a batch of states psib More...
procedure	zapply_batch => zzora_apply_batch
	apply the ZORA to a batch of states psib More...
final	zora_finalize

Private Attributes
real(real64), dimension(:,:), allocatable	pot
	ZORA mass renormalization term, \( \frac{c^2}{2c^2 - V} \). More...
real(real64), dimension(:,:,:), allocatable	grad_pot
	gradient of ZORA mass renormalization term, \( \nabla ( \frac{c^2}{2c^2 - V} ) \) More...
real(real64), dimension(:,:,:), allocatable	soc
	ZORA spin-orbit term, \( {\rm zora\%pref} * (\sigma \times {\nabla V}) \cdot p \). More...
real(real64)	so_strength = M_ZERO
real(real64)	mass = M_ZERO
integer	zora_level = ZORA_NONE

Member Function/Subroutine Documentation

update()

procedure zora_oct_m::zora_t::update

private

update the ZORA potentials

This routine performs calculations, which do not require the wave functions but only depend on the potential.

It calculates:

• \( {\rm zora\%pot}({\bf r}) = \frac{c^2}{2c^2 - V({\bf r})} \)
• \( {\rm zora\%grad_pot}({\bf r}) = \nabla \frac{c^2}{2c^2 - V({\bf r})} \)

and for the fully relativistic case

• \( {\rm zora\%soc}({\bf r}) = {\rm prefactor}({\bf r}) \, \sigma \cdot ( \nabla V({\bf r}) \times {\bf p} )\) = \( {\rm prefactor}({\bf r}) * (\sigma \times ( \nabla V)({\bf r})) \cdot {\bf p} \)

where \( {\rm prefactor}({\bf r}) = {\rm so\_strength} * 2 c^2 / (2 m c^2 - {\rm V({\bf r})^2} ) \)

These are used in dzora_apply_batch() and zzora_apply_batch().

Parameters

[in,out]	this	the ZORA object
[in]	der	the derivatives
[in]	potential	dimensions (1:np, 1:thisspin_channels)

Definition at line 158 of file zora.F90.

dapply_batch()

procedure zora_oct_m::zora_t::dapply_batch

private

apply the ZORA to a batch of states psib

Note

This routine assumes

• that hpsib already contains \( (\boldsymbol{p}^2 \Phi^\mathrm{ZORA}) \)
• that zora_oct_m::zora_update() had been called before.

The routine makes use of the relation:

\[ \boldsymbol{p} \frac{c^2}{2c^2 - V} \boldsymbol{p} \Phi^\mathrm{ZORA} = (\boldsymbol{p} \frac{c^2}{2c^2 - V})(\boldsymbol{p} \Phi^\mathrm{ZORA}) + \frac{c^2}{2c^2 - V} (\boldsymbol{p}^2 \Phi^\mathrm{ZORA}) \]

Parameters

[in]	this	The ZORA object
[in]	mesh	mesh needs to be passed through
[in]	der	the derivatives
[in]	states_dim	for accessing the spin index from the batch
[in,out]	psib	input states
[in,out]	hpsib	output states with ZORA applied

Definition at line 159 of file zora.F90.

zapply_batch()

procedure zora_oct_m::zora_t::zapply_batch

private

apply the ZORA to a batch of states psib

Note

This routine assumes

• that hpsib already contains \( (\boldsymbol{p}^2 \Phi^\mathrm{ZORA}) \)
• that zora_oct_m::zora_update() had been called before.

The routine makes use of the relation:

\[ \boldsymbol{p} \frac{c^2}{2c^2 - V} \boldsymbol{p} \Phi^\mathrm{ZORA} = (\boldsymbol{p} \frac{c^2}{2c^2 - V})(\boldsymbol{p} \Phi^\mathrm{ZORA}) + \frac{c^2}{2c^2 - V} (\boldsymbol{p}^2 \Phi^\mathrm{ZORA}) \]

Parameters

[in]	this	The ZORA object
[in]	mesh	mesh needs to be passed through
[in]	der	the derivatives
[in]	states_dim	for accessing the spin index from the batch
[in,out]	psib	input states
[in,out]	hpsib	output states with ZORA applied

Definition at line 160 of file zora.F90.

zora_finalize()

final zora_oct_m::zora_t::zora_finalize

finalprivate

Definition at line 161 of file zora.F90.

Member Data Documentation

pot

real(real64), dimension(:,:), allocatable zora_oct_m::zora_t::pot

private

ZORA mass renormalization term, \( \frac{c^2}{2c^2 - V} \).

Definition at line 148 of file zora.F90.

grad_pot

real(real64), dimension(:,:,:), allocatable zora_oct_m::zora_t::grad_pot

private

gradient of ZORA mass renormalization term, \( \nabla ( \frac{c^2}{2c^2 - V} ) \)

Definition at line 149 of file zora.F90.

soc

real(real64), dimension(:,:,:), allocatable zora_oct_m::zora_t::soc

private

ZORA spin-orbit term, \( {\rm zora\%pref} * (\sigma \times {\nabla V}) \cdot p \).

Definition at line 150 of file zora.F90.

so_strength

real(real64) zora_oct_m::zora_t::so_strength = M_ZERO

private

Definition at line 152 of file zora.F90.

mass

real(real64) zora_oct_m::zora_t::mass = M_ZERO

private

Definition at line 153 of file zora.F90.

zora_level

integer zora_oct_m::zora_t::zora_level = ZORA_NONE

private

Definition at line 155 of file zora.F90.

---

The documentation for this interface was generated from the following file:

• hamiltonian/zora.F90