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)
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)
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 279 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 590 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 652 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 694 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 795 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 822 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 862 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 885 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 892 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 899 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 915 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 931 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 949 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 967 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 1000 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 1246 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 1299 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 1382 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 1507 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 1625 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
	)

Definition at line 1753 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 1825 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 2174 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 2226 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 2300 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 2358 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 2503 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 2575 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 2642 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 2687 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 2786 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 2861 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 2979 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 3030 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 3187 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 3326 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 3436 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 3493 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 3550 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 3585 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
	)

Definition at line 3740 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 3812 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 4161 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 4213 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 4287 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 4345 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 4490 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 4562 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 4629 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 4674 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 4773 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 4848 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 4966 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 5017 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 5204 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 5343 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 5474 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 5531 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 5588 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 5623 of file lda_u.F90.

Variable Documentation

dft_u_none

integer, parameter, public lda_u_oct_m::dft_u_none = 0

Definition at line 200 of file lda_u.F90.

dft_u_empirical

integer, parameter, public lda_u_oct_m::dft_u_empirical = 1

Definition at line 200 of file lda_u.F90.

dft_u_acbn0

integer, parameter, public lda_u_oct_m::dft_u_acbn0 = 2

Definition at line 200 of file lda_u.F90.

dft_u_fll

integer, parameter, public lda_u_oct_m::dft_u_fll = 0

Definition at line 205 of file lda_u.F90.

dft_u_amf

integer, parameter, public lda_u_oct_m::dft_u_amf = 1

Definition at line 205 of file lda_u.F90.

dft_u_mix

integer, parameter, public lda_u_oct_m::dft_u_mix = 2

Definition at line 205 of file lda_u.F90.