lda_u_oct_m Module Reference

Data Types
module	lda_u_t
	Class to describe DFT+U parameters. More...

Functions/Subroutines
subroutine, public	lda_u_init (this, namespace, space, level, gr, ions, st, mc, kpoints, has_phase)
subroutine	lda_u_init_coulomb_integrals (this, namespace, space, gr, st, psolver, has_phase)
subroutine, public	lda_u_end (this)
subroutine, public	lda_u_update_basis (this, space, gr, ions, st, psolver, namespace, kpoints, has_phase)
subroutine, public	lda_u_update_occ_matrices (this, namespace, mesh, st, hm_base, phase, energy)
subroutine, public	lda_u_build_phase_correction (this, space, std, boundaries, namespace, kpoints, vec_pot, vec_pot_var)
	Build the phase correction to the global phase for all orbitals. More...
subroutine, public	compute_acbno_u_kanamori (this, st, kanamori)
subroutine, public	lda_u_freeze_occ (this)
subroutine, public	lda_u_freeze_u (this)
subroutine, public	lda_u_set_effectiveu (this, Ueff)
subroutine, public	lda_u_get_effectiveu (this, Ueff)
subroutine, public	lda_u_set_effectivev (this, Veff)
subroutine, public	lda_u_get_effectivev (this, Veff)
subroutine, public	lda_u_write_info (this, iunit, namespace)
subroutine	lda_u_loadbasis (this, namespace, space, st, mesh, mc, ierr)
subroutine	build_symmetrization_map (this, ions, gr, st)
	Builds a mapping between the orbital sets based on symmetries. More...
subroutine	orbitals_get_symm_weight (os, space, latt, gr, symm, weight)
	Computes the weight of each rotated orbitals in the basis of the same localized subspace. More...
subroutine	compute_complex_coulomb_integrals (this, gr, st, psolver, namespace, space)
subroutine	compute_acbno_u_noncollinear (this, ios, namespace)
	This routine computes the effective U in the non-collinear case. More...
subroutine	compute_acbno_v_noncollinear (this, ios)
	This routine computes the effective V in the noncollinear case. More...
subroutine, public	dlda_u_apply (this, d, mesh, psib, hpsib)
	Apply the +U nonlocal potential to psib and adds the result to hpsib. More...
subroutine	dupdate_occ_matrices (this, namespace, mesh, st, lda_u_energy, phase)
	This routine computes the values of the occupation matrices. More...
subroutine	dsymmetrize_occ_matrices (this, occ)
	Symmetrize the occupation matrices. More...
subroutine, public	dcompute_dftu_energy (this, energy, st)
	This routine computes the value of the double counting term in the DFT+U energy. More...
subroutine, public	dlda_u_update_potential (this, st)
	This routine computes the potential that, once multiplied by the projector Pmm' and summed over m and m' for all the atoms gives the full Hubbard potential. More...
subroutine	dcompute_acbno_u (this, ios, namespace)
	This routine computes the effective U following the expression given in Agapito et al., Phys. Rev. X 5, 011006 (2015) More...
subroutine	dcompute_acbno_u_restricted (this)
	This routine computes the effective Uin the spin-unpolarised case. More...
subroutine	dcompute_acbno_v (this, ios)
	This routine computes the effective V in the spin-polarized case. More...
subroutine	dcompute_acbno_v_restricted (this)
	This routine computes the effective V in the spin-unpolarised case. More...
subroutine	dcompute_acbno_u_kanamori (this, kanamori)
	This routine computes the Kanamori U, Up, and J. More...
subroutine	dcompute_acbno_u_kanamori_restricted (this, kanamori)
	This routine computes the Kanamori U, Up, and J. More...
subroutine	dcompute_coulomb_integrals (this, namespace, space, gr, psolver)
subroutine, public	dlda_u_commute_r_single (this, mesh, space, d, namespace, ist, ik, psi, gpsi, has_phase)
subroutine, public	dlda_u_commute_r (this, mesh, space, d, namespace, psib, gpsib)
	This routine computes [r,V_lda+u] . More...
subroutine, public	dlda_u_force (this, namespace, space, mesh, st, iq, psib, grad_psib, force, phase)
subroutine, public	dlda_u_rvu (this, mesh, space, d, namespace, psib, gpsib)
	This routine computes \((r-R_J)V_{\rm DFT+U}|\psi_{n,\mathbf{k}}\rangle\). More...
subroutine, public	dlda_u_set_occupations (this, occ)
subroutine, public	dlda_u_get_occupations (this, occ)
subroutine	dlda_u_allocate (this, st)
subroutine	ddft_u_get_weight_projectors (this, os, ios, spin_component, psib, phi_dot_psi, weight)
	Given the dot products \(<phi mp | psi >\), this computes the weight of the DFT+U projectors. More...
subroutine, public	zlda_u_apply (this, d, mesh, psib, hpsib)
	Apply the +U nonlocal potential to psib and adds the result to hpsib. More...
subroutine	zupdate_occ_matrices (this, namespace, mesh, st, lda_u_energy, phase)
	This routine computes the values of the occupation matrices. More...
subroutine	zsymmetrize_occ_matrices (this, occ)
	Symmetrize the occupation matrices. More...
subroutine, public	zcompute_dftu_energy (this, energy, st)
	This routine computes the value of the double counting term in the DFT+U energy. More...
subroutine, public	zlda_u_update_potential (this, st)
	This routine computes the potential that, once multiplied by the projector Pmm' and summed over m and m' for all the atoms gives the full Hubbard potential. More...
subroutine	zcompute_acbno_u (this, ios, namespace)
	This routine computes the effective U following the expression given in Agapito et al., Phys. Rev. X 5, 011006 (2015) More...
subroutine	zcompute_acbno_u_restricted (this)
	This routine computes the effective Uin the spin-unpolarised case. More...
subroutine	zcompute_acbno_v (this, ios)
	This routine computes the effective V in the spin-polarized case. More...
subroutine	zcompute_acbno_v_restricted (this)
	This routine computes the effective V in the spin-unpolarised case. More...
subroutine	zcompute_acbno_u_kanamori (this, kanamori)
	This routine computes the Kanamori U, Up, and J. More...
subroutine	zcompute_acbno_u_kanamori_restricted (this, kanamori)
	This routine computes the Kanamori U, Up, and J. More...
subroutine	zcompute_coulomb_integrals (this, namespace, space, gr, psolver)
subroutine, public	zlda_u_commute_r_single (this, mesh, space, d, namespace, ist, ik, psi, gpsi, has_phase)
subroutine, public	zlda_u_commute_r (this, mesh, space, d, namespace, psib, gpsib)
	This routine computes [r,V_lda+u] . More...
subroutine, public	zlda_u_force (this, namespace, space, mesh, st, iq, psib, grad_psib, force, phase)
subroutine, public	zlda_u_rvu (this, mesh, space, d, namespace, psib, gpsib)
	This routine computes \((r-R_J)V_{\rm DFT+U}|\psi_{n,\mathbf{k}}\rangle\). More...
subroutine, public	zlda_u_set_occupations (this, occ)
subroutine, public	zlda_u_get_occupations (this, occ)
subroutine	zlda_u_allocate (this, st)
subroutine	zdft_u_get_weight_projectors (this, os, ios, spin_component, psib, phi_dot_psi, weight)
	Given the dot products \(<phi mp | psi >\), this computes the weight of the DFT+U projectors. More...

Variables
integer, parameter, public	dft_u_none = 0
integer, parameter, public	dft_u_empirical = 1
integer, parameter, public	dft_u_acbn0 = 2
integer, parameter, public	dft_u_fll = 0
integer, parameter, public	dft_u_amf = 1
integer, parameter, public	dft_u_mix = 2

Function/Subroutine Documentation

lda_u_init()

subroutine, public lda_u_oct_m::lda_u_init	(	type(lda_u_t), intent(inout), target	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		integer, intent(in)	level,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in), target	ions,
		type(states_elec_t), intent(in)	st,
		type(multicomm_t), intent(in)	mc,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	has_phase
	)

Definition at line 283 of file lda_u.F90.

lda_u_init_coulomb_integrals()

subroutine lda_u_oct_m::lda_u_init_coulomb_integrals ( type(lda_u_t), intent(inout), target  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(poisson_t), intent(in)  psolver, logical, intent(in)  has_phase  )

private

Definition at line 594 of file lda_u.F90.

lda_u_end()

subroutine, public lda_u_oct_m::lda_u_end

(

type(lda_u_t), intent(inout)

this

)

Definition at line 656 of file lda_u.F90.

lda_u_update_basis()

subroutine, public lda_u_oct_m::lda_u_update_basis	(	type(lda_u_t), intent(inout), target	this,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in), target	ions,
		type(states_elec_t), intent(in)	st,
		type(poisson_t), intent(in)	psolver,
		type(namespace_t), intent(in)	namespace,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	has_phase
	)

Definition at line 698 of file lda_u.F90.

lda_u_update_occ_matrices()

subroutine, public lda_u_oct_m::lda_u_update_occ_matrices	(	type(lda_u_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_base_t), intent(in)	hm_base,
		type(phase_t), intent(in)	phase,
		type(energy_t), intent(inout)	energy
	)

Definition at line 799 of file lda_u.F90.

lda_u_build_phase_correction()

subroutine, public lda_u_oct_m::lda_u_build_phase_correction	(	type(lda_u_t), intent(inout)	this,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	std,
		type(boundaries_t), intent(in)	boundaries,
		type(namespace_t), intent(in)	namespace,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var
	)

Build the phase correction to the global phase for all orbitals.

Parameters

[in]	vec_pot	(spacedim)
[in]	vec_pot_var	(1:spacedim, 1:ns)

Definition at line 826 of file lda_u.F90.

compute_acbno_u_kanamori()

subroutine, public lda_u_oct_m::compute_acbno_u_kanamori	(	type(lda_u_t), intent(in)	this,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:,:), intent(out)	kanamori
	)

Definition at line 866 of file lda_u.F90.

lda_u_freeze_occ()

subroutine, public lda_u_oct_m::lda_u_freeze_occ

(

type(lda_u_t), intent(inout)

this

)

Definition at line 889 of file lda_u.F90.

lda_u_freeze_u()

subroutine, public lda_u_oct_m::lda_u_freeze_u

(

type(lda_u_t), intent(inout)

this

)

Definition at line 896 of file lda_u.F90.

lda_u_set_effectiveu()

subroutine, public lda_u_oct_m::lda_u_set_effectiveu	(	type(lda_u_t), intent(inout)	this,
		real(real64), dimension(:), intent(in)	Ueff
	)

Parameters

[in]

ueff

(thisnorbsets)

Definition at line 903 of file lda_u.F90.

lda_u_get_effectiveu()

subroutine, public lda_u_oct_m::lda_u_get_effectiveu	(	type(lda_u_t), intent(in)	this,
		real(real64), dimension(:), intent(inout)	Ueff
	)

Parameters

[in,out]

ueff

(thisnorbsets)

Definition at line 919 of file lda_u.F90.

lda_u_set_effectivev()

subroutine, public lda_u_oct_m::lda_u_set_effectivev	(	type(lda_u_t), intent(inout)	this,
		real(real64), dimension(:), intent(in)	Veff
	)

Definition at line 935 of file lda_u.F90.

lda_u_get_effectivev()

subroutine, public lda_u_oct_m::lda_u_get_effectivev	(	type(lda_u_t), intent(in)	this,
		real(real64), dimension(:), intent(inout)	Veff
	)

Definition at line 953 of file lda_u.F90.

lda_u_write_info()

subroutine, public lda_u_oct_m::lda_u_write_info	(	type(lda_u_t), intent(in)	this,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Definition at line 971 of file lda_u.F90.

lda_u_loadbasis()

subroutine lda_u_oct_m::lda_u_loadbasis ( type(lda_u_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  mesh, type(multicomm_t), intent(in)  mc, integer, intent(out)  ierr  )

private

Definition at line 1004 of file lda_u.F90.

build_symmetrization_map()

subroutine lda_u_oct_m::build_symmetrization_map ( type(lda_u_t), intent(inout)  this, type(ions_t), intent(in)  ions, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st  )

private

Builds a mapping between the orbital sets based on symmetries.

Definition at line 1250 of file lda_u.F90.

orbitals_get_symm_weight()

subroutine lda_u_oct_m::orbitals_get_symm_weight ( type(orbitalset_t), intent(in)  os, type(space_t), intent(in)  space, type(lattice_vectors_t), intent(in)  latt, type(grid_t), intent(in)  gr, type(symmetries_t), intent(in)  symm, real(real64), dimension(:,:,:), intent(inout)  weight  )

private

Computes the weight of each rotated orbitals in the basis of the same localized subspace.

Definition at line 1303 of file lda_u.F90.

compute_complex_coulomb_integrals()

subroutine lda_u_oct_m::compute_complex_coulomb_integrals ( type(lda_u_t), intent(inout)  this, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(poisson_t), intent(in)  psolver, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space  )

private

Definition at line 1384 of file lda_u.F90.

compute_acbno_u_noncollinear()

subroutine lda_u_oct_m::compute_acbno_u_noncollinear ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios, type(namespace_t), intent(in)  namespace  )

private

This routine computes the effective U in the non-collinear case.

Definition at line 1509 of file lda_u.F90.

compute_acbno_v_noncollinear()

subroutine lda_u_oct_m::compute_acbno_v_noncollinear ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios  )

private

This routine computes the effective V in the noncollinear case.

See Eq. A6 in Tancogne-Dejean et al., PRB 102, 155117 (2020)

Definition at line 1627 of file lda_u.F90.

dlda_u_apply()

subroutine, public lda_u_oct_m::dlda_u_apply	(	type(lda_u_t), intent(in)	this,
		type(states_elec_dim_t), intent(in)	d,
		class(mesh_t), intent(in)	mesh,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	hpsib
	)

Apply the +U nonlocal potential to psib and adds the result to hpsib.

Definition at line 1755 of file lda_u.F90.

dupdate_occ_matrices()

subroutine lda_u_oct_m::dupdate_occ_matrices ( type(lda_u_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(inout), target  st, real(real64), intent(inout)  lda_u_energy, type(phase_t), intent(in), optional  phase  )

private

This routine computes the values of the occupation matrices.

Definition at line 1815 of file lda_u.F90.

dsymmetrize_occ_matrices()

subroutine lda_u_oct_m::dsymmetrize_occ_matrices ( type(lda_u_t), intent(inout)  this, real(real64), dimension(:,:,:,:), intent(inout)  occ  )

private

Symmetrize the occupation matrices.

At the moment this is only done for the case of real spherical harmonics using the fact that a rotated spherical harmonic \(Y_m^l\) can be expressed in the basis of the spherical harmonics of the l.

The other cases (complex spherical harmonics, basis from state) are not symmetrized at the moment. The intersite generalized occupation matrices are also not treated at the moment

Definition at line 2164 of file lda_u.F90.

dcompute_dftu_energy()

subroutine, public lda_u_oct_m::dcompute_dftu_energy	(	type(lda_u_t), intent(inout)	this,
		real(real64), intent(inout)	energy,
		type(states_elec_t), intent(in)	st
	)

This routine computes the value of the double counting term in the DFT+U energy.

Definition at line 2216 of file lda_u.F90.

dlda_u_update_potential()

subroutine, public lda_u_oct_m::dlda_u_update_potential	(	type(lda_u_t), intent(inout)	this,
		type(states_elec_t), intent(in)	st
	)

This routine computes the potential that, once multiplied by the projector Pmm' and summed over m and m' for all the atoms gives the full Hubbard potential.

Definition at line 2290 of file lda_u.F90.

dcompute_acbno_u()

subroutine lda_u_oct_m::dcompute_acbno_u ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios, type(namespace_t), intent(in)  namespace  )

private

This routine computes the effective U following the expression given in Agapito et al., Phys. Rev. X 5, 011006 (2015)

Definition at line 2348 of file lda_u.F90.

dcompute_acbno_u_restricted()

subroutine lda_u_oct_m::dcompute_acbno_u_restricted ( type(lda_u_t), intent(inout)  this )

private

This routine computes the effective Uin the spin-unpolarised case.

Definition at line 2493 of file lda_u.F90.

dcompute_acbno_v()

subroutine lda_u_oct_m::dcompute_acbno_v ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios  )

private

This routine computes the effective V in the spin-polarized case.

Definition at line 2565 of file lda_u.F90.

dcompute_acbno_v_restricted()

subroutine lda_u_oct_m::dcompute_acbno_v_restricted ( type(lda_u_t), intent(inout)  this )

private

This routine computes the effective V in the spin-unpolarised case.

Definition at line 2632 of file lda_u.F90.

dcompute_acbno_u_kanamori()

subroutine lda_u_oct_m::dcompute_acbno_u_kanamori ( type(lda_u_t), intent(in)  this, real(real64), dimension(:,:), intent(out)  kanamori  )

private

This routine computes the Kanamori U, Up, and J.

Definition at line 2677 of file lda_u.F90.

dcompute_acbno_u_kanamori_restricted()

subroutine lda_u_oct_m::dcompute_acbno_u_kanamori_restricted ( type(lda_u_t), intent(in)  this, real(real64), dimension(3), intent(out)  kanamori  )

private

This routine computes the Kanamori U, Up, and J.

Definition at line 2776 of file lda_u.F90.

dcompute_coulomb_integrals()

subroutine lda_u_oct_m::dcompute_coulomb_integrals ( type(lda_u_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(poisson_t), intent(in)  psolver  )

private

Definition at line 2851 of file lda_u.F90.

dlda_u_commute_r_single()

subroutine, public lda_u_oct_m::dlda_u_commute_r_single	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		real(real64), dimension(:,:), intent(inout), target, contiguous	psi,
		real(real64), dimension(:,:,:), intent(inout), target, contiguous	gpsi,
		logical, intent(in)	has_phase
	)

Parameters

[in,out]

gpsi

(1:grnp, 1:grderdim, 1:stddim)

Definition at line 2967 of file lda_u.F90.

dlda_u_commute_r()

subroutine, public lda_u_oct_m::dlda_u_commute_r	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout)	gpsib
	)

This routine computes [r,V_lda+u] .

Definition at line 3018 of file lda_u.F90.

dlda_u_force()

subroutine, public lda_u_oct_m::dlda_u_force	(	type(lda_u_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	iq,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), dimension(:), intent(in)	grad_psib,
		real(real64), dimension(:, :), intent(inout)	force,
		logical, intent(in)	phase
	)

Definition at line 3175 of file lda_u.F90.

dlda_u_rvu()

subroutine, public lda_u_oct_m::dlda_u_rvu	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout)	gpsib
	)

This routine computes \((r-R_J)V_{\rm DFT+U}|\psi_{n,\mathbf{k}}\rangle\).

Note

The notation is weird and needs to be understood as the fact that the factor \((r_R_J)\) is in fact included in the Bloch sum of the left part of the projector over the orbitals.

Definition at line 3314 of file lda_u.F90.

dlda_u_set_occupations()

subroutine, public lda_u_oct_m::dlda_u_set_occupations	(	type(lda_u_t), intent(inout)	this,
		real(real64), dimension(:), intent(in)	occ
	)

Definition at line 3424 of file lda_u.F90.

dlda_u_get_occupations()

subroutine, public lda_u_oct_m::dlda_u_get_occupations	(	type(lda_u_t), intent(in)	this,
		real(real64), dimension(:), intent(inout)	occ
	)

Definition at line 3481 of file lda_u.F90.

dlda_u_allocate()

subroutine lda_u_oct_m::dlda_u_allocate ( type(lda_u_t), intent(inout)  this, type(states_elec_t), intent(in)  st  )

private

Definition at line 3538 of file lda_u.F90.

ddft_u_get_weight_projectors()

subroutine lda_u_oct_m::ddft_u_get_weight_projectors ( type(lda_u_t), intent(in)  this, type(orbitalset_t), intent(in)  os, integer, intent(in)  ios, integer, intent(in)  spin_component, type(wfs_elec_t), intent(in)  psib, real(real64), dimension(:,:,:,:), intent(in)  phi_dot_psi, real(real64), dimension(:,:), intent(inout)  weight  )

private

Given the dot products \(<phi mp | psi >\), this computes the weight of the DFT+U projectors.

For DFT+U+V (intersite interaction), the weight also include the intersite part, such that the resulting weight is applied only once to the localized orbitals.

For the spinor case, the weight is defined per spin component, so the last dimension of weight is of size nst_linear

Parameters

[in]	phi_dot_psi	Dot products \(<phi mp | psi >\) (nspin, norb, nst, norbset)
[in,out]	weight	Resulting weight (norb, nst_linear)

Definition at line 3573 of file lda_u.F90.

zlda_u_apply()

subroutine, public lda_u_oct_m::zlda_u_apply	(	type(lda_u_t), intent(in)	this,
		type(states_elec_dim_t), intent(in)	d,
		class(mesh_t), intent(in)	mesh,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	hpsib
	)

Apply the +U nonlocal potential to psib and adds the result to hpsib.

Definition at line 3728 of file lda_u.F90.

zupdate_occ_matrices()

subroutine lda_u_oct_m::zupdate_occ_matrices ( type(lda_u_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(inout), target  st, real(real64), intent(inout)  lda_u_energy, type(phase_t), intent(in), optional  phase  )

private

This routine computes the values of the occupation matrices.

Definition at line 3788 of file lda_u.F90.

zsymmetrize_occ_matrices()

subroutine lda_u_oct_m::zsymmetrize_occ_matrices ( type(lda_u_t), intent(inout)  this, complex(real64), dimension(:,:,:,:), intent(inout)  occ  )

private

Symmetrize the occupation matrices.

At the moment this is only done for the case of real spherical harmonics using the fact that a rotated spherical harmonic \(Y_m^l\) can be expressed in the basis of the spherical harmonics of the l.

The other cases (complex spherical harmonics, basis from state) are not symmetrized at the moment. The intersite generalized occupation matrices are also not treated at the moment

Definition at line 4137 of file lda_u.F90.

zcompute_dftu_energy()

subroutine, public lda_u_oct_m::zcompute_dftu_energy	(	type(lda_u_t), intent(inout)	this,
		real(real64), intent(inout)	energy,
		type(states_elec_t), intent(in)	st
	)

This routine computes the value of the double counting term in the DFT+U energy.

Definition at line 4189 of file lda_u.F90.

zlda_u_update_potential()

subroutine, public lda_u_oct_m::zlda_u_update_potential	(	type(lda_u_t), intent(inout)	this,
		type(states_elec_t), intent(in)	st
	)

This routine computes the potential that, once multiplied by the projector Pmm' and summed over m and m' for all the atoms gives the full Hubbard potential.

Definition at line 4263 of file lda_u.F90.

zcompute_acbno_u()

subroutine lda_u_oct_m::zcompute_acbno_u ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios, type(namespace_t), intent(in)  namespace  )

private

This routine computes the effective U following the expression given in Agapito et al., Phys. Rev. X 5, 011006 (2015)

Definition at line 4321 of file lda_u.F90.

zcompute_acbno_u_restricted()

subroutine lda_u_oct_m::zcompute_acbno_u_restricted ( type(lda_u_t), intent(inout)  this )

private

This routine computes the effective Uin the spin-unpolarised case.

Definition at line 4466 of file lda_u.F90.

zcompute_acbno_v()

subroutine lda_u_oct_m::zcompute_acbno_v ( type(lda_u_t), intent(inout)  this, integer, intent(in)  ios  )

private

This routine computes the effective V in the spin-polarized case.

Definition at line 4538 of file lda_u.F90.

zcompute_acbno_v_restricted()

subroutine lda_u_oct_m::zcompute_acbno_v_restricted ( type(lda_u_t), intent(inout)  this )

private

This routine computes the effective V in the spin-unpolarised case.

Definition at line 4605 of file lda_u.F90.

zcompute_acbno_u_kanamori()

subroutine lda_u_oct_m::zcompute_acbno_u_kanamori ( type(lda_u_t), intent(in)  this, real(real64), dimension(:,:), intent(out)  kanamori  )

private

This routine computes the Kanamori U, Up, and J.

Definition at line 4650 of file lda_u.F90.

zcompute_acbno_u_kanamori_restricted()

subroutine lda_u_oct_m::zcompute_acbno_u_kanamori_restricted ( type(lda_u_t), intent(in)  this, real(real64), dimension(3), intent(out)  kanamori  )

private

This routine computes the Kanamori U, Up, and J.

Definition at line 4749 of file lda_u.F90.

zcompute_coulomb_integrals()

subroutine lda_u_oct_m::zcompute_coulomb_integrals ( type(lda_u_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(poisson_t), intent(in)  psolver  )

private

Definition at line 4824 of file lda_u.F90.

zlda_u_commute_r_single()

subroutine, public lda_u_oct_m::zlda_u_commute_r_single	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		complex(real64), dimension(:,:), intent(inout), target, contiguous	psi,
		complex(real64), dimension(:,:,:), intent(inout), target, contiguous	gpsi,
		logical, intent(in)	has_phase
	)

Parameters

[in,out]

gpsi

(1:grnp, 1:grderdim, 1:stddim)

Definition at line 4940 of file lda_u.F90.

zlda_u_commute_r()

subroutine, public lda_u_oct_m::zlda_u_commute_r	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout)	gpsib
	)

This routine computes [r,V_lda+u] .

Definition at line 4991 of file lda_u.F90.

zlda_u_force()

subroutine, public lda_u_oct_m::zlda_u_force	(	type(lda_u_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	iq,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), dimension(:), intent(in)	grad_psib,
		real(real64), dimension(:, :), intent(inout)	force,
		logical, intent(in)	phase
	)

Definition at line 5178 of file lda_u.F90.

zlda_u_rvu()

subroutine, public lda_u_oct_m::zlda_u_rvu	(	type(lda_u_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(states_elec_dim_t), intent(in)	d,
		type(namespace_t), intent(in)	namespace,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout)	gpsib
	)

This routine computes \((r-R_J)V_{\rm DFT+U}|\psi_{n,\mathbf{k}}\rangle\).

Note

The notation is weird and needs to be understood as the fact that the factor \((r_R_J)\) is in fact included in the Bloch sum of the left part of the projector over the orbitals.

Definition at line 5317 of file lda_u.F90.

zlda_u_set_occupations()

subroutine, public lda_u_oct_m::zlda_u_set_occupations	(	type(lda_u_t), intent(inout)	this,
		complex(real64), dimension(:), intent(in)	occ
	)

Definition at line 5448 of file lda_u.F90.

zlda_u_get_occupations()

subroutine, public lda_u_oct_m::zlda_u_get_occupations	(	type(lda_u_t), intent(in)	this,
		complex(real64), dimension(:), intent(inout)	occ
	)

Definition at line 5505 of file lda_u.F90.

zlda_u_allocate()

subroutine lda_u_oct_m::zlda_u_allocate ( type(lda_u_t), intent(inout)  this, type(states_elec_t), intent(in)  st  )

private

Definition at line 5562 of file lda_u.F90.

zdft_u_get_weight_projectors()

subroutine lda_u_oct_m::zdft_u_get_weight_projectors ( type(lda_u_t), intent(in)  this, type(orbitalset_t), intent(in)  os, integer, intent(in)  ios, integer, intent(in)  spin_component, type(wfs_elec_t), intent(in)  psib, complex(real64), dimension(:,:,:,:), intent(in)  phi_dot_psi, complex(real64), dimension(:,:), intent(inout)  weight  )

private

Given the dot products \(<phi mp | psi >\), this computes the weight of the DFT+U projectors.

For DFT+U+V (intersite interaction), the weight also include the intersite part, such that the resulting weight is applied only once to the localized orbitals.

For the spinor case, the weight is defined per spin component, so the last dimension of weight is of size nst_linear

Parameters

[in]	phi_dot_psi	Dot products \(<phi mp | psi >\) (nspin, norb, nst, norbset)
[in,out]	weight	Resulting weight (norb, nst_linear)

Definition at line 5597 of file lda_u.F90.

Variable Documentation

dft_u_none

integer, parameter, public lda_u_oct_m::dft_u_none = 0

Definition at line 203 of file lda_u.F90.

dft_u_empirical

integer, parameter, public lda_u_oct_m::dft_u_empirical = 1

Definition at line 203 of file lda_u.F90.

dft_u_acbn0

integer, parameter, public lda_u_oct_m::dft_u_acbn0 = 2

Definition at line 203 of file lda_u.F90.

dft_u_fll

integer, parameter, public lda_u_oct_m::dft_u_fll = 0

Definition at line 208 of file lda_u.F90.

dft_u_amf

integer, parameter, public lda_u_oct_m::dft_u_amf = 1

Definition at line 208 of file lda_u.F90.

dft_u_mix

integer, parameter, public lda_u_oct_m::dft_u_mix = 2

Definition at line 208 of file lda_u.F90.