Data Types
interface	states_elec_rotate

Functions/Subroutines
subroutine, public	states_elec_orthogonalize (st, namespace, mesh)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...

subroutine, public	states_elec_calc_norms (grid, kpoints, st, norm_ks)
	Compute the norms of the Kohn-Sham orbitals. More...

subroutine, public	dstates_elec_orthogonalization_full (st, namespace, mesh, ik)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...

subroutine	dstates_elec_trsm (st, mesh, ik, ss)
	Apply the inverse of ss to the states st. More...

subroutine, public	dstates_elec_orthogonalize_single (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	ofthogonalize a single wave function against a set of states More...

subroutine, public	dstates_elec_orthogonalize_single_batch (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	orthogonalize a single wave function against a set of states More...

subroutine, public	dstates_elec_orthogonalization (mesh, nst, dim, psi, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, gs_scheme)
	Orthonormalizes phi to the nst orbitals psi. More...

real(real64) function, public	dstates_elec_residue (mesh, dim, hf, ee, ff)

subroutine, public	dstates_elec_matrix (st1, st2, mesh, aa)

subroutine, public	dstates_elec_calc_orth_test (st, namespace, mesh, kpoints)

subroutine	dstates_elec_rotate (st, mesh, uu, ik)

subroutine, public	dstates_elec_calc_overlap (st, mesh, ik, overlap)
	Computes the overlap matrix of the Kohn-Sham states with k-point ik. More...

subroutine, public	dstates_elec_calc_projections (st, gs_st, namespace, mesh, ik, proj, gs_nst)
	This routine computes the projection between two set of states. More...

subroutine, public	dstates_elec_rrqr_decomposition (st, namespace, mesh, nst, root, ik, jpvt)
	Perform RRQR on the transpose states stored in the states object and return the pivot vector. More...

subroutine, public	zstates_elec_orthogonalization_full (st, namespace, mesh, ik)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...

subroutine	zstates_elec_trsm (st, mesh, ik, ss)
	Apply the inverse of ss to the states st. More...

subroutine, public	zstates_elec_orthogonalize_single (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	ofthogonalize a single wave function against a set of states More...

subroutine, public	zstates_elec_orthogonalize_single_batch (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	orthogonalize a single wave function against a set of states More...

subroutine, public	zstates_elec_orthogonalization (mesh, nst, dim, psi, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, gs_scheme)
	Orthonormalizes phi to the nst orbitals psi. More...

real(real64) function, public	zstates_elec_residue (mesh, dim, hf, ee, ff)

subroutine, public	zstates_elec_matrix (st1, st2, mesh, aa)

subroutine, public	zstates_elec_calc_orth_test (st, namespace, mesh, kpoints)

subroutine	zstates_elec_rotate (st, mesh, uu, ik)

subroutine, public	zstates_elec_calc_overlap (st, mesh, ik, overlap)
	Computes the overlap matrix of the Kohn-Sham states with k-point ik. More...

subroutine, public	zstates_elec_calc_projections (st, gs_st, namespace, mesh, ik, proj, gs_nst)
	This routine computes the projection between two set of states. More...

subroutine, public	zstates_elec_rrqr_decomposition (st, namespace, mesh, nst, root, ik, jpvt)
	Perform RRQR on the transpose states stored in the states object and return the pivot vector. More...

Function/Subroutine Documentation

◆ states_elec_orthogonalize()

subroutine, public states_elec_calc_oct_m::states_elec_orthogonalize	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh
	)

Orthonormalizes nst orbitals in mesh (honours state parallelization).

Parameters

[in,out]	st	states to be orthogonalized
[in]	namespace	namespace for message printout
[in]	mesh	underlying mesh
[in]	ik	kpoint index

Definition at line 196 of file states_elec_calc.F90.

◆ states_elec_calc_norms()

subroutine, public states_elec_calc_oct_m::states_elec_calc_norms	(	type(grid_t), intent(in)	grid,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:, :), intent(out), contiguous	norm_ks
	)

Compute the norms of the Kohn-Sham orbitals.

Parameters

[in]	st	KS states
[out]	norm_ks	Norm of KS wavefunctions/orbitals

Definition at line 219 of file states_elec_calc.F90.

◆ dstates_elec_orthogonalization_full()

subroutine, public states_elec_calc_oct_m::dstates_elec_orthogonalization_full	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik
	)

Orthonormalizes nst orbitals in mesh (honours state parallelization).

Parameters

[in,out]	st	states to be orthogonalized
[in]	namespace	namespace for message printout
[in]	mesh	underlying mesh
[in]	ik	kpoint index

Definition at line 327 of file states_elec_calc.F90.

◆ dstates_elec_trsm()

subroutine states_elec_calc_oct_m::dstates_elec_trsm	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(in)	ss
	)

private

Apply the inverse of ss to the states st.

used internally by states_elec_calc_oct_m::dstates_elec_orthogonalization_full()

Parameters

[in,out]	st	states
[in]	mesh	underlying mesh (for np)
[in]	ik	kpoint index
[in]	ss	overlap matrix; dimension (1:st%nst, 1:st%nst)

Definition at line 586 of file states_elec_calc.F90.

◆ dstates_elec_orthogonalize_single()

subroutine, public states_elec_calc_oct_m::dstates_elec_orthogonalize_single	(	type(states_elec_t), intent(in), target	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	iqn,
		real(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		real(real64), dimension(:), intent(out), optional	overlap,
		real(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		real(real64), dimension(:), intent(in), optional	beta_ij,
		logical, intent(in), optional	against_all
	)

ofthogonalize a single wave function against a set of states

Does not use batchified routines.

Parameters

[in]	st	the states
[in]	mesh	underlying mesh for number of points
[in]	nst	number of states to be considered
[in]	iqn	k-point index
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result; default = .false.
[in,out]	mask	optional mask(nst); TODO: add more information
[out]	overlap	optional output: overlaps to the states
[out]	norm	optional output: norm of the resulting state
[in]	theta_fi	optional: TODO: add more information
[in]	beta_ij	optional: beta_ij(nst); TODO add more information
[in]	against_all	optional flag whether to include all states (up to nst)

Definition at line 701 of file states_elec_calc.F90.

◆ dstates_elec_orthogonalize_single_batch()

subroutine, public states_elec_calc_oct_m::dstates_elec_orthogonalize_single_batch	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	iqn,
		real(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		real(real64), dimension(:), intent(out), optional	overlap,
		real(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		real(real64), dimension(:), intent(in), optional	beta_ij,
		logical, intent(in), optional	against_all
	)

orthogonalize a single wave function against a set of states

This version uses batchified routines.

Parameters

[in]	st	the states
[in]	mesh	underlying mesh for number of points
[in]	nst	number of states to consider
[in]	iqn	k-point index
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result; default = .false.
[in,out]	mask	optional mask(nst)
[out]	overlap	optional output: overlap to the states
[out]	norm	optional output: norm or the result
[in]	theta_fi	optional theta_ij; TODO add more information
[in]	beta_ij	optional beta_ij(nst)
[in]	against_all	optional flag whether to include all states (up to nst)

Definition at line 855 of file states_elec_calc.F90.

◆ dstates_elec_orthogonalization()

subroutine, public states_elec_calc_oct_m::dstates_elec_orthogonalization	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	dim,
		real(real64), dimension(:,:,:), intent(in), contiguous	psi,
		real(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		real(real64), dimension(:), intent(out), optional	overlap,
		real(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		real(real64), dimension(:), intent(in), optional	beta_ij,
		integer, intent(in), optional	gs_scheme
	)

Orthonormalizes phi to the nst orbitals psi.

It also permits doing only the orthogonalization (no normalization). And one can pass an extra optional argument, mask, which:

on input, if mask(p) = .true., the p-orbital is not used.

on output, mask(p) = .true. if p was already orthogonal (to within 1e-12). If Theta_Fi and beta_ij are present, it performs the generalized orthogonalization \( (Theta_Fi - sum_j beta_ij |j><j|Phi> \) as in De Gironcoli PRB 51, 6774 (1995). This is used in response for metals

Parameters

[in]	mesh	underlying mesh for np, np_part
[in]	nst	number of states to orthoganolize against
[in]	dim	spin dimension of the wave functions
[in]	psi	psi(meshnp_part, dim, nst)
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result
[in,out]	mask	mask(nst)
[out]	overlap	optional output: overlap with the states
[out]	norm	optional output: norm of resulting state
[in]	beta_ij	beta_ij(nst)

Definition at line 1015 of file states_elec_calc.F90.

◆ dstates_elec_residue()

real(real64) function, public states_elec_calc_oct_m::dstates_elec_residue	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	dim,
		real(real64), dimension(:,:), intent(in)	hf,
		real(real64), intent(in)	ee,
		real(real64), dimension(:,:), intent(in)	ff
	)

Definition at line 1199 of file states_elec_calc.F90.

◆ dstates_elec_matrix()

subroutine, public states_elec_calc_oct_m::dstates_elec_matrix	(	type(states_elec_t), intent(in)	st1,
		type(states_elec_t), intent(in)	st2,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:, :, :), intent(out), contiguous	aa
	)

Definition at line 1234 of file states_elec_calc.F90.

◆ dstates_elec_calc_orth_test()

subroutine, public states_elec_calc_oct_m::dstates_elec_calc_orth_test	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 1282 of file states_elec_calc.F90.

◆ dstates_elec_rotate()

subroutine states_elec_calc_oct_m::dstates_elec_rotate	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:, :), intent(in), contiguous	uu,
		integer, intent(in)	ik
	)

private

Definition at line 1394 of file states_elec_calc.F90.

◆ dstates_elec_calc_overlap()

subroutine, public states_elec_calc_oct_m::dstates_elec_calc_overlap	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(out), contiguous	overlap
	)

Computes the overlap matrix of the Kohn-Sham states with k-point ik.

Definition at line 1513 of file states_elec_calc.F90.

◆ dstates_elec_calc_projections()

subroutine, public states_elec_calc_oct_m::dstates_elec_calc_projections	(	type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(inout)	gs_st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(out), contiguous	proj,
		integer, intent(in), optional	gs_nst
	)

This routine computes the projection between two set of states.

Note: currently only implemented for unpacked states

Definition at line 1672 of file states_elec_calc.F90.

◆ dstates_elec_rrqr_decomposition()

subroutine, public states_elec_calc_oct_m::dstates_elec_rrqr_decomposition	(	type(states_elec_t), intent(in)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		logical, intent(in)	root,
		integer, intent(in)	ik,
		integer, dimension(:), intent(out), contiguous	jpvt
	)

Perform RRQR on the transpose states stored in the states object and return the pivot vector.

Note: This is not an all-purpose routine for RRQR, but only operates on the specific set stored in st

We follow [Pizzi et al., J. Phys.: Condens. Matter 32 (2020) 165902] for doing the extension to spinors

Parameters

[in]	root	this is needed for serial
[in]	ik	perform SCDM with this k-point

Definition at line 1849 of file states_elec_calc.F90.

◆ zstates_elec_orthogonalization_full()

subroutine, public states_elec_calc_oct_m::zstates_elec_orthogonalization_full	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik
	)

Orthonormalizes nst orbitals in mesh (honours state parallelization).

Parameters

[in,out]	st	states to be orthogonalized
[in]	namespace	namespace for message printout
[in]	mesh	underlying mesh
[in]	ik	kpoint index

Definition at line 2154 of file states_elec_calc.F90.

◆ zstates_elec_trsm()

subroutine states_elec_calc_oct_m::zstates_elec_trsm	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(in)	ss
	)

private

Apply the inverse of ss to the states st.

used internally by states_elec_calc_oct_m::zstates_elec_orthogonalization_full()

Parameters

[in,out]	st	states
[in]	mesh	underlying mesh (for np)
[in]	ik	kpoint index
[in]	ss	overlap matrix; dimension (1:st%nst, 1:st%nst)

Definition at line 2413 of file states_elec_calc.F90.

◆ zstates_elec_orthogonalize_single()

subroutine, public states_elec_calc_oct_m::zstates_elec_orthogonalize_single	(	type(states_elec_t), intent(in), target	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	iqn,
		complex(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		complex(real64), dimension(:), intent(out), optional	overlap,
		real(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		complex(real64), dimension(:), intent(in), optional	beta_ij,
		logical, intent(in), optional	against_all
	)

ofthogonalize a single wave function against a set of states

Does not use batchified routines.

Parameters

[in]	st	the states
[in]	mesh	underlying mesh for number of points
[in]	nst	number of states to be considered
[in]	iqn	k-point index
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result; default = .false.
[in,out]	mask	optional mask(nst); TODO: add more information
[out]	overlap	optional output: overlaps to the states
[out]	norm	optional output: norm of the resulting state
[in]	theta_fi	optional: TODO: add more information
[in]	beta_ij	optional: beta_ij(nst); TODO add more information
[in]	against_all	optional flag whether to include all states (up to nst)

Definition at line 2528 of file states_elec_calc.F90.

◆ zstates_elec_orthogonalize_single_batch()

subroutine, public states_elec_calc_oct_m::zstates_elec_orthogonalize_single_batch	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	iqn,
		complex(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		complex(real64), dimension(:), intent(out), optional	overlap,
		real(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		complex(real64), dimension(:), intent(in), optional	beta_ij,
		logical, intent(in), optional	against_all
	)

orthogonalize a single wave function against a set of states

This version uses batchified routines.

Parameters

[in]	st	the states
[in]	mesh	underlying mesh for number of points
[in]	nst	number of states to consider
[in]	iqn	k-point index
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result; default = .false.
[in,out]	mask	optional mask(nst)
[out]	overlap	optional output: overlap to the states
[out]	norm	optional output: norm or the result
[in]	theta_fi	optional theta_ij; TODO add more information
[in]	beta_ij	optional beta_ij(nst)
[in]	against_all	optional flag whether to include all states (up to nst)

Definition at line 2682 of file states_elec_calc.F90.

◆ zstates_elec_orthogonalization()

subroutine, public states_elec_calc_oct_m::zstates_elec_orthogonalization	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		integer, intent(in)	dim,
		complex(real64), dimension(:,:,:), intent(in), contiguous	psi,
		complex(real64), dimension(:,:), intent(inout), contiguous	phi,
		logical, intent(in), optional	normalize,
		logical, dimension(:), intent(inout), optional	mask,
		complex(real64), dimension(:), intent(out), optional	overlap,
		complex(real64), intent(out), optional	norm,
		real(real64), intent(in), optional	Theta_fi,
		complex(real64), dimension(:), intent(in), optional	beta_ij,
		integer, intent(in), optional	gs_scheme
	)

Orthonormalizes phi to the nst orbitals psi.

It also permits doing only the orthogonalization (no normalization). And one can pass an extra optional argument, mask, which:

on input, if mask(p) = .true., the p-orbital is not used.

on output, mask(p) = .true. if p was already orthogonal (to within 1e-12). If Theta_Fi and beta_ij are present, it performs the generalized orthogonalization \( (Theta_Fi - sum_j beta_ij |j><j|Phi> \) as in De Gironcoli PRB 51, 6774 (1995). This is used in response for metals

Parameters

[in]	mesh	underlying mesh for np, np_part
[in]	nst	number of states to orthoganolize against
[in]	dim	spin dimension of the wave functions
[in]	psi	psi(meshnp_part, dim, nst)
[in,out]	phi	phi(meshnp_part, dim)
[in]	normalize	optional flag whether to normalize the result
[in,out]	mask	mask(nst)
[out]	overlap	optional output: overlap with the states
[out]	norm	optional output: norm of resulting state
[in]	beta_ij	beta_ij(nst)

Definition at line 2842 of file states_elec_calc.F90.

◆ zstates_elec_residue()

real(real64) function, public states_elec_calc_oct_m::zstates_elec_residue	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	dim,
		complex(real64), dimension(:,:), intent(in)	hf,
		real(real64), intent(in)	ee,
		complex(real64), dimension(:,:), intent(in)	ff
	)

Definition at line 3026 of file states_elec_calc.F90.

◆ zstates_elec_matrix()

subroutine, public states_elec_calc_oct_m::zstates_elec_matrix	(	type(states_elec_t), intent(in)	st1,
		type(states_elec_t), intent(in)	st2,
		class(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:, :, :), intent(out), contiguous	aa
	)

Definition at line 3061 of file states_elec_calc.F90.

◆ zstates_elec_calc_orth_test()

subroutine, public states_elec_calc_oct_m::zstates_elec_calc_orth_test	(	type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 3109 of file states_elec_calc.F90.

◆ zstates_elec_rotate()

subroutine states_elec_calc_oct_m::zstates_elec_rotate	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:, :), intent(in), contiguous	uu,
		integer, intent(in)	ik
	)

private

Definition at line 3221 of file states_elec_calc.F90.

◆ zstates_elec_calc_overlap()

subroutine, public states_elec_calc_oct_m::zstates_elec_calc_overlap	(	type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(out), contiguous	overlap
	)

Computes the overlap matrix of the Kohn-Sham states with k-point ik.

Definition at line 3340 of file states_elec_calc.F90.

◆ zstates_elec_calc_projections()

subroutine, public states_elec_calc_oct_m::zstates_elec_calc_projections	(	type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(inout)	gs_st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(out), contiguous	proj,
		integer, intent(in), optional	gs_nst
	)

This routine computes the projection between two set of states.

Note: currently only implemented for unpacked states

Definition at line 3516 of file states_elec_calc.F90.

◆ zstates_elec_rrqr_decomposition()

subroutine, public states_elec_calc_oct_m::zstates_elec_rrqr_decomposition	(	type(states_elec_t), intent(in)	st,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		logical, intent(in)	root,
		integer, intent(in)	ik,
		integer, dimension(:), intent(out), contiguous	jpvt
	)

Perform RRQR on the transpose states stored in the states object and return the pivot vector.

Note: This is not an all-purpose routine for RRQR, but only operates on the specific set stored in st

We follow [Pizzi et al., J. Phys.: Condens. Matter 32 (2020) 165902] for doing the extension to spinors

Parameters

[in]	root	this is needed for serial
[in]	ik	perform SCDM with this k-point

Definition at line 3693 of file states_elec_calc.F90.

Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ states_elec_orthogonalize()

◆ states_elec_calc_norms()

◆ dstates_elec_orthogonalization_full()

◆ dstates_elec_trsm()

◆ dstates_elec_orthogonalize_single()

◆ dstates_elec_orthogonalize_single_batch()

◆ dstates_elec_orthogonalization()

◆ dstates_elec_residue()

◆ dstates_elec_matrix()

◆ dstates_elec_calc_orth_test()

◆ dstates_elec_rotate()

◆ dstates_elec_calc_overlap()

◆ dstates_elec_calc_projections()

◆ dstates_elec_rrqr_decomposition()

◆ zstates_elec_orthogonalization_full()

◆ zstates_elec_trsm()

◆ zstates_elec_orthogonalize_single()

◆ zstates_elec_orthogonalize_single_batch()

◆ zstates_elec_orthogonalization()

◆ zstates_elec_residue()

◆ zstates_elec_matrix()

◆ zstates_elec_calc_orth_test()

◆ zstates_elec_rotate()

◆ zstates_elec_calc_overlap()

◆ zstates_elec_calc_projections()

◆ zstates_elec_rrqr_decomposition()