exchange_operator_oct_m Module Reference

Data Types
type	ace_t
type	exchange_operator_t

Functions/Subroutines
subroutine	ace_init (this, namespace, st)
	Initialize an instance of ACE_t. More...
subroutine	ace_end (this)
	End an instance of ACE_t. More...
subroutine, public	exchange_operator_init (this, namespace, space, st, der, mc, stencil, kpoints, cam)
subroutine, public	exchange_operator_reinit (this, cam, st)
subroutine, public	exchange_operator_end (this)
subroutine, public	exchange_operator_rdmft_occ_apply (this, mesh, hpsib)
subroutine, public	dexchange_operator_single (this, namespace, space, mesh, st_d, kpoints, phase, ist, ik, psi, hpsi, rdmft, force_noace)
subroutine, public	dexchange_operator_apply (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft, force_noace)
subroutine	dexchange_operator_apply_standard (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft)
subroutine	dexchange_operator_apply_ace (this, mesh, st_d, psib, hpsib)
subroutine, public	dexchange_operator_compute_potentials (this, namespace, space, gr, st, xst, kpoints, F_out)
real(real64) function, public	dexchange_operator_compute_ex (mesh, st, xst)
	Compute the exact exchange energy. More...
subroutine, public	dexchange_operator_ace (this, namespace, mesh, st, xst, phase)
subroutine, public	dexchange_operator_commute_r (this, namespace, mesh, st_d, ik, psi, gpsi)
subroutine, public	dexchange_operator_hartree_apply (this, namespace, mesh, st_d, kpoints, exx_coef, psib, hpsib)
subroutine, public	zexchange_operator_single (this, namespace, space, mesh, st_d, kpoints, phase, ist, ik, psi, hpsi, rdmft, force_noace)
subroutine, public	zexchange_operator_apply (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft, force_noace)
subroutine	zexchange_operator_apply_standard (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft)
subroutine	zexchange_operator_apply_ace (this, mesh, st_d, psib, hpsib)
subroutine, public	zexchange_operator_compute_potentials (this, namespace, space, gr, st, xst, kpoints, F_out)
real(real64) function, public	zexchange_operator_compute_ex (mesh, st, xst)
	Compute the exact exchange energy. More...
subroutine, public	zexchange_operator_ace (this, namespace, mesh, st, xst, phase)
subroutine, public	zexchange_operator_commute_r (this, namespace, mesh, st_d, ik, psi, gpsi)
subroutine, public	zexchange_operator_hartree_apply (this, namespace, mesh, st_d, kpoints, exx_coef, psib, hpsib)

Variables
type(fourier_space_op_t)	coulb
	Operator in Fourier space. More...
real(real64), parameter, private	tol_exx_weight = 1.0e-3_real64
	Minimum weight below which EXX is not added. More...

Function/Subroutine Documentation

ace_init()

subroutine exchange_operator_oct_m::ace_init ( class(ace_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, type(states_elec_t), intent(in)  st  )

private

Initialize an instance of ACE_t.

Definition at line 206 of file exchange_operator.F90.

ace_end()

subroutine exchange_operator_oct_m::ace_end ( class(ace_t), intent(inout)  this )

private

End an instance of ACE_t.

Definition at line 246 of file exchange_operator.F90.

exchange_operator_init()

subroutine, public exchange_operator_oct_m::exchange_operator_init	(	type(exchange_operator_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(states_elec_t), intent(in)	st,
		type(derivatives_t), intent(in)	der,
		type(multicomm_t), intent(in)	mc,
		type(stencil_t), intent(in)	stencil,
		type(kpoints_t), intent(in)	kpoints,
		type(xc_cam_t), intent(in)	cam
	)

Definition at line 259 of file exchange_operator.F90.

exchange_operator_reinit()

subroutine, public exchange_operator_oct_m::exchange_operator_reinit	(	type(exchange_operator_t), intent(inout)	this,
		type(xc_cam_t), intent(in)	cam,
		type(states_elec_t), intent(in), optional, target	st
	)

Definition at line 301 of file exchange_operator.F90.

exchange_operator_end()

subroutine, public exchange_operator_oct_m::exchange_operator_end

(

type(exchange_operator_t), intent(inout)

this

)

Definition at line 317 of file exchange_operator.F90.

exchange_operator_rdmft_occ_apply()

subroutine, public exchange_operator_oct_m::exchange_operator_rdmft_occ_apply	(	type(exchange_operator_t), intent(in)	this,
		type(mesh_t), intent(in)	mesh,
		class(wfs_elec_t), intent(inout)	hpsib
	)

Definition at line 337 of file exchange_operator.F90.

dexchange_operator_single()

subroutine, public exchange_operator_oct_m::dexchange_operator_single	(	type(exchange_operator_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		type(phase_t), intent(in)	phase,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(inout), contiguous	psi,
		real(real64), dimension(:, :), intent(inout), contiguous	hpsi,
		logical, intent(in)	rdmft,
		logical, intent(in), optional	force_noace
	)

Definition at line 420 of file exchange_operator.F90.

dexchange_operator_apply()

subroutine, public exchange_operator_oct_m::dexchange_operator_apply	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		type(phase_t), intent(in)	phase,
		class(wfs_elec_t), intent(inout)	psib,
		class(wfs_elec_t), intent(inout)	hpsib,
		logical, intent(in)	rdmft,
		logical, intent(in), optional	force_noace
	)

Definition at line 451 of file exchange_operator.F90.

dexchange_operator_apply_standard()

subroutine exchange_operator_oct_m::dexchange_operator_apply_standard ( type(exchange_operator_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(mesh_t), intent(in)  mesh, type(states_elec_dim_t), intent(in)  st_d, type(kpoints_t), intent(in)  kpoints, type(phase_t), intent(in)  phase, class(wfs_elec_t), intent(inout)  psib, class(wfs_elec_t), intent(inout)  hpsib, logical, intent(in)  rdmft  )

private

Definition at line 478 of file exchange_operator.F90.

dexchange_operator_apply_ace()

subroutine exchange_operator_oct_m::dexchange_operator_apply_ace ( type(exchange_operator_t), intent(in)  this, type(mesh_t), intent(in)  mesh, type(states_elec_dim_t), intent(in)  st_d, type(wfs_elec_t), intent(in)  psib, type(wfs_elec_t), intent(inout)  hpsib  )

private

Definition at line 640 of file exchange_operator.F90.

dexchange_operator_compute_potentials()

subroutine, public exchange_operator_oct_m::dexchange_operator_compute_potentials	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout), target	st,
		type(states_elec_t), intent(inout)	xst,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:,:,:,:,:), intent(out), optional	F_out
	)

Parameters

[in,out]	xst	Action of V_X on a set of KS states
[out]	f_out	For RDMFT

Definition at line 713 of file exchange_operator.F90.

dexchange_operator_compute_ex()

real(real64) function, public exchange_operator_oct_m::dexchange_operator_compute_ex	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(in)	xst
	)

Compute the exact exchange energy.

\[ E_X = \frac{1}{2} \sum_{i, \sigma \mathbf{k}} w_\mathbf{k} f_{i\sigma\mathbf{k}} \int \psi^\ast_{i \sigma \mathbf{k}}(\mathbf{r}) W_{i \sigma \mathbf{k}}(\mathbf{r}) d\mathbf{r} \]

where

\[ W_{i\sigma\mathbf{k}}(\mathbf{r}) = - \sum_{j,\mathbf{k}^\prime} f_{j\sigma\mathbf{k}^\prime}\,\omega_{\mathbf{k}^\prime} V_{ij}^{\mathbf{k},\mathbf{k}^\prime,\sigma}(\mathbf{r}) \psi_{j\sigma\mathbf{k}^\prime}(\mathbf{r}) \]

is the action of the exchange operator on a set of Kohn-Sham states.

Note

The implementation ASSUMES that the appropriate range separation weight, exx_weight, and the electron occupation constant, stsmearel_per_state, have been absorbed in xst. This is what is done in the routine

Parameters

[in]	st	A set of KS states
[in]	xst	V_X operating on a set of KS states

Returns

Exact exchange energy

Definition at line 1246 of file exchange_operator.F90.

dexchange_operator_ace()

subroutine, public exchange_operator_oct_m::dexchange_operator_ace	(	type(exchange_operator_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout)	st,
		type(states_elec_t), intent(inout)	xst,
		type(phase_t), intent(in), optional	phase
	)

Parameters

[in,out]

xst

Application of the exact exchange

Definition at line 1287 of file exchange_operator.F90.

dexchange_operator_commute_r()

subroutine, public exchange_operator_oct_m::dexchange_operator_commute_r	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(in), contiguous	psi,
		real(real64), dimension(:, :, :), intent(inout), contiguous	gpsi
	)

Definition at line 1412 of file exchange_operator.F90.

dexchange_operator_hartree_apply()

subroutine, public exchange_operator_oct_m::dexchange_operator_hartree_apply	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), intent(in)	exx_coef,
		class(wfs_elec_t), intent(inout)	psib,
		class(wfs_elec_t), intent(inout)	hpsib
	)

Definition at line 1473 of file exchange_operator.F90.

zexchange_operator_single()

subroutine, public exchange_operator_oct_m::zexchange_operator_single	(	type(exchange_operator_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		type(phase_t), intent(in)	phase,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(inout), contiguous	psi,
		complex(real64), dimension(:, :), intent(inout), contiguous	hpsi,
		logical, intent(in)	rdmft,
		logical, intent(in), optional	force_noace
	)

Definition at line 1625 of file exchange_operator.F90.

zexchange_operator_apply()

subroutine, public exchange_operator_oct_m::zexchange_operator_apply	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		type(phase_t), intent(in)	phase,
		class(wfs_elec_t), intent(inout)	psib,
		class(wfs_elec_t), intent(inout)	hpsib,
		logical, intent(in)	rdmft,
		logical, intent(in), optional	force_noace
	)

Definition at line 1656 of file exchange_operator.F90.

zexchange_operator_apply_standard()

subroutine exchange_operator_oct_m::zexchange_operator_apply_standard ( type(exchange_operator_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(mesh_t), intent(in)  mesh, type(states_elec_dim_t), intent(in)  st_d, type(kpoints_t), intent(in)  kpoints, type(phase_t), intent(in)  phase, class(wfs_elec_t), intent(inout)  psib, class(wfs_elec_t), intent(inout)  hpsib, logical, intent(in)  rdmft  )

private

Definition at line 1683 of file exchange_operator.F90.

zexchange_operator_apply_ace()

subroutine exchange_operator_oct_m::zexchange_operator_apply_ace ( type(exchange_operator_t), intent(in)  this, type(mesh_t), intent(in)  mesh, type(states_elec_dim_t), intent(in)  st_d, type(wfs_elec_t), intent(in)  psib, type(wfs_elec_t), intent(inout)  hpsib  )

private

Definition at line 1845 of file exchange_operator.F90.

zexchange_operator_compute_potentials()

subroutine, public exchange_operator_oct_m::zexchange_operator_compute_potentials	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout), target	st,
		type(states_elec_t), intent(inout)	xst,
		type(kpoints_t), intent(in)	kpoints,
		complex(real64), dimension(:,:,:,:,:), intent(out), optional	F_out
	)

Parameters

[in,out]	xst	Action of V_X on a set of KS states
[out]	f_out	For RDMFT

Definition at line 1918 of file exchange_operator.F90.

zexchange_operator_compute_ex()

real(real64) function, public exchange_operator_oct_m::zexchange_operator_compute_ex	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(in)	xst
	)

Compute the exact exchange energy.

\[ E_X = \frac{1}{2} \sum_{i, \sigma \mathbf{k}} w_\mathbf{k} f_{i\sigma\mathbf{k}} \int \psi^\ast_{i \sigma \mathbf{k}}(\mathbf{r}) W_{i \sigma \mathbf{k}}(\mathbf{r}) d\mathbf{r} \]

where

\[ W_{i\sigma\mathbf{k}}(\mathbf{r}) = - \sum_{j,\mathbf{k}^\prime} f_{j\sigma\mathbf{k}^\prime}\,\omega_{\mathbf{k}^\prime} V_{ij}^{\mathbf{k},\mathbf{k}^\prime,\sigma}(\mathbf{r}) \psi_{j\sigma\mathbf{k}^\prime}(\mathbf{r}) \]

is the action of the exchange operator on a set of Kohn-Sham states.

Note

The implementation ASSUMES that the appropriate range separation weight, exx_weight, and the electron occupation constant, stsmearel_per_state, have been absorbed in xst. This is what is done in the routine

Parameters

[in]	st	A set of KS states
[in]	xst	V_X operating on a set of KS states

Returns

Exact exchange energy

Definition at line 2460 of file exchange_operator.F90.

zexchange_operator_ace()

subroutine, public exchange_operator_oct_m::zexchange_operator_ace	(	type(exchange_operator_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout)	st,
		type(states_elec_t), intent(inout)	xst,
		type(phase_t), intent(in), optional	phase
	)

Parameters

[in,out]

xst

Application of the exact exchange

Definition at line 2501 of file exchange_operator.F90.

zexchange_operator_commute_r()

subroutine, public exchange_operator_oct_m::zexchange_operator_commute_r	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(in), contiguous	psi,
		complex(real64), dimension(:, :, :), intent(inout), contiguous	gpsi
	)

Definition at line 2636 of file exchange_operator.F90.

zexchange_operator_hartree_apply()

subroutine, public exchange_operator_oct_m::zexchange_operator_hartree_apply	(	type(exchange_operator_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	st_d,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), intent(in)	exx_coef,
		class(wfs_elec_t), intent(inout)	psib,
		class(wfs_elec_t), intent(inout)	hpsib
	)

Definition at line 2697 of file exchange_operator.F90.

Variable Documentation

coulb

type(fourier_space_op_t) exchange_operator_oct_m::coulb

private

Operator in Fourier space.

Definition at line 197 of file exchange_operator.F90.

tol_exx_weight

real(real64), parameter, private exchange_operator_oct_m::tol_exx_weight = 1.0e-3_real64

private

Minimum weight below which EXX is not added.

Definition at line 201 of file exchange_operator.F90.