exchange_operator_oct_m::exchange_operator_t Type Reference

Detailed Description

Definition at line 205 of file exchange_operator.F90.

Public Attributes
type(states_elec_t), pointer, public	st => NULL()

Private Member Functions
procedure	write_info => exchange_operator_write_info

Private Attributes
type(xc_cam_t)	cam
	Hybrid CAM parameters. More...
type(poisson_t)	psolver
	Poisson solver. More...
type(singularity_t)	singul
	Coulomb singularity. More...
logical	useace
	Use adaptively-compressed exchange. More...
logical	with_isdf
	Use ISDF density-fitting with ACE. More...
logical	use_fft_batch
	Solve a whole state block per batched FFT in compute_potentials (CPU) More...
logical	use_device_fft_batch
	Device batched-exchange path available; gates the GPU path in compute_potentials. More...
type(ace_t)	ace
	Adaptively-compressed exchange. More...
type(isdf_options_t)	isdf
	Density fitting for ACE. More...

Member Function/Subroutine Documentation

write_info()

procedure exchange_operator_oct_m::exchange_operator_t::write_info

private

Definition at line 217 of file exchange_operator.F90.

Member Data Documentation

st

type(states_elec_t), pointer, public exchange_operator_oct_m::exchange_operator_t::st => NULL()

Definition at line 206 of file exchange_operator.F90.

cam

type(xc_cam_t) exchange_operator_oct_m::exchange_operator_t::cam

private

Hybrid CAM parameters.

Definition at line 207 of file exchange_operator.F90.

psolver

type(poisson_t) exchange_operator_oct_m::exchange_operator_t::psolver

private

Poisson solver.

Definition at line 208 of file exchange_operator.F90.

singul

type(singularity_t) exchange_operator_oct_m::exchange_operator_t::singul

private

Coulomb singularity.

Definition at line 209 of file exchange_operator.F90.

useace

logical exchange_operator_oct_m::exchange_operator_t::useace

private

Use adaptively-compressed exchange.

Definition at line 210 of file exchange_operator.F90.

with_isdf

logical exchange_operator_oct_m::exchange_operator_t::with_isdf

private

Use ISDF density-fitting with ACE.

Definition at line 211 of file exchange_operator.F90.

use_fft_batch

logical exchange_operator_oct_m::exchange_operator_t::use_fft_batch

private

Solve a whole state block per batched FFT in compute_potentials (CPU)

Definition at line 212 of file exchange_operator.F90.

use_device_fft_batch

logical exchange_operator_oct_m::exchange_operator_t::use_device_fft_batch

private

Device batched-exchange path available; gates the GPU path in compute_potentials.

Definition at line 213 of file exchange_operator.F90.

ace

type(ace_t) exchange_operator_oct_m::exchange_operator_t::ace

private

Adaptively-compressed exchange.

Definition at line 214 of file exchange_operator.F90.

isdf

type(isdf_options_t) exchange_operator_oct_m::exchange_operator_t::isdf

private

Density fitting for ACE.

Definition at line 215 of file exchange_operator.F90.

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

• hamiltonian/exchange_operator.F90