Wannier90 related calculations. More...

Detailed Description

Wannier90 related calculations.

Data Types
type	wannier_calc_proj_t
	Mocks the projection type from wannier90. More...

Functions/Subroutines
subroutine, public	wannier_calc_load_restart (namespace, mc, space, st, gr, kpoints, restart_states)
	Load Octopus restart data from disk. More...

subroutine, public	wannier_calc_create_amn (wan_opts, band_index, space, mesh, latt, st, kpoints, spin_channel, num_proj, proj_input, projection)
	Calculation of Wannier90 Projection Matrix. More...

subroutine, public	wannier_calc_create_mmn (band_index, mesh, st, latt, spin_channel, nnlist, nncell, overlap)
	Kohn-Sham State Overlap Matrix. More...

subroutine, public	wannier_calc_read_centers (wan_opts, centers)
	Read wannier centers. More...

subroutine, public	wannier_calc_read_u_matrices (wan_opts, kpoints, u_matrix, u_dis_matrix)
	Read wannier transformation matrix. More...

subroutine	wannier_calc_get_header (header_start, header)
	Build a file header containing the current date and time. More...

subroutine, public	wannier_calc_write_centers (dir, prefix, centers, ions)
	Write wannier centers to file. More...

subroutine, public	wannier_calc_write_u_matrices (dir, prefix, kpoints, u_matrix, u_dis_matrix)
	Write U and U_dis matrices to file. More...

subroutine, public	wannier_calc_write_spreads (dir, prefix, spreads)
	Write wannier spreads to file. More...

subroutine, public	wannier_calc_write_hr_file (dir, prefix, irvec, ndegen, ham_r)
	Write H(R) in the Wannier basis to a _hr.dat file. More...

logical function	wannier_calc_r_in_wigner_seitz_cell (rvec, real_metric, mp_grid, ws_search_size, ws_distance_tol, ndegen)
	Check whether a lattice point lies in the Wigner-Seitz cell of the superlattice. More...

subroutine, public	wannier_calc_wigner_seitz_count (real_lattice, mp_grid, ws_search_size, ws_distance_tol, nrpts)
	Count the number of R-points in the Wigner-Seitz cell. More...

subroutine, public	wannier_calc_wigner_seitz_fill (real_lattice, mp_grid, ws_search_size, ws_distance_tol, nrpts, irvec, ndegen)
	Calculate coordinates and degeneracies of R-points in the Wigner-Seitz cell. More...

subroutine, public	wannier_calc_update_phase (band_index, st, dt, phase)
	Accumulate the phase picked up by the KS states in TD run. More...

subroutine, public	wannier_calc_compute_ham_r (namespace, mesh, st, hm, kpoints, wannier_opts, u_matrix, irvec, ham_r)
	Compute the time-dependent Hamiltonian in the Wannier basis in real space. More...

Function/Subroutine Documentation

◆ wannier_calc_load_restart()

subroutine, public wannier_calc_oct_m::wannier_calc_load_restart	(	type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(in)	mc,
		class(space_t), intent(inout)	space,
		type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(inout)	gr,
		type(kpoints_t), intent(inout)	kpoints,
		integer, intent(in), optional	restart_states
	)

Load Octopus restart data from disk.

Note: Based on wannier90_output in wannier90_interface.F09

Definition at line 192 of file wannier_calc.F90.

◆ wannier_calc_create_amn()

subroutine, public wannier_calc_oct_m::wannier_calc_create_amn	(	type(wannier_opts_t), intent(in)	wan_opts,
		integer, dimension(:), intent(in), contiguous	band_index,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	spin_channel,
		integer, intent(in)	num_proj,
		type(wannier_calc_proj_t), dimension(:), intent(in), contiguous	proj_input,
		complex(real64), dimension(:, :, :), intent(out), contiguous	projection
	)

Calculation of Wannier90 Projection Matrix.

The projection matrix is what is stored in the .amn in the traditional workflow. It contains the projections of the Kohn_Sham states with the chosen initial guess for the wannierization.

Definition at line 244 of file wannier_calc.F90.

◆ wannier_calc_create_mmn()

subroutine, public wannier_calc_oct_m::wannier_calc_create_mmn	(	integer, dimension(:), intent(in), contiguous	band_index,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in), target	st,
		type(lattice_vectors_t), intent(in)	latt,
		integer, intent(in)	spin_channel,
		integer, dimension(:,:), intent(in), contiguous	nnlist,
		integer, dimension(:,:,:), intent(in), contiguous	nncell,
		complex(real64), dimension(:, :, :, :), intent(out), contiguous	overlap
	)

Kohn-Sham State Overlap Matrix.

This is what is stored in the .mmn in the traditional workflow.

Note: Copy-pasted from wannier90_interface.F90, then modified to store full overlap in memory, rather than write out to file

Todo:

Implement properly for BATCH_PACKED

Definition at line 394 of file wannier_calc.F90.

◆ wannier_calc_read_centers()

subroutine, public wannier_calc_oct_m::wannier_calc_read_centers	(	type(wannier_opts_t), intent(in)	wan_opts,
		real(real64), dimension(:, :), intent(inout), contiguous	centers
	)

Read wannier centers.

Reads wannier centers from the _centres.xyz file produced in a prior wannierization.

Definition at line 567 of file wannier_calc.F90.

◆ wannier_calc_read_u_matrices()

subroutine, public wannier_calc_oct_m::wannier_calc_read_u_matrices	(	type(wannier_opts_t), intent(in)	wan_opts,
		type(kpoints_t), intent(in)	kpoints,
		complex(real64), dimension(:, :, :), intent(inout), contiguous	u_matrix,
		complex(real64), dimension(:, :, :), intent(inout), contiguous	u_dis_matrix
	)

Read wannier transformation matrix.

Reads wannier transformation matrices U and U:dis from the _u.mat and _u_dis.mat files produced in a prior wannierization.

Definition at line 605 of file wannier_calc.F90.

◆ wannier_calc_get_header()

subroutine wannier_calc_oct_m::wannier_calc_get_header	(	character(len=*), intent(in)	header_start,
		character(len=*), intent(out)	header
	)

private

Build a file header containing the current date and time.

The header starts with the given string, which varies between the output files.

Definition at line 680 of file wannier_calc.F90.

◆ wannier_calc_write_centers()

subroutine, public wannier_calc_oct_m::wannier_calc_write_centers	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	prefix,
		real(real64), dimension(:, :), intent(in), contiguous	centers,
		class(ions_t), intent(in)	ions
	)

Write wannier centers to file.

Uses same format as wannier90.

Definition at line 699 of file wannier_calc.F90.

◆ wannier_calc_write_u_matrices()

subroutine, public wannier_calc_oct_m::wannier_calc_write_u_matrices	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	prefix,
		type(kpoints_t), intent(in)	kpoints,
		complex(real64), dimension(:, :, :), intent(in), contiguous	u_matrix,
		complex(real64), dimension(:, :, :), intent(in), contiguous	u_dis_matrix
	)

Write U and U_dis matrices to file.

Note: This routine was adapted from wannier90-3.1.0.

Definition at line 738 of file wannier_calc.F90.

◆ wannier_calc_write_spreads()

subroutine, public wannier_calc_oct_m::wannier_calc_write_spreads	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	prefix,
		real(real64), dimension(:), intent(in), contiguous	spreads
	)

Write wannier spreads to file.

Definition at line 802 of file wannier_calc.F90.

◆ wannier_calc_write_hr_file()

subroutine, public wannier_calc_oct_m::wannier_calc_write_hr_file	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	prefix,
		integer, dimension(:, :), intent(in), contiguous	irvec,
		integer, dimension(:), intent(in), contiguous	ndegen,
		complex(real64), dimension(:, :, :), intent(in), contiguous	ham_r
	)

Write H(R) in the Wannier basis to a _hr.dat file.

Adapted from wannier90 to match the output format. ham_r is for example populated by the w90_plot call with the current state of the w90main object.

Parameters

[in]	irvec	R-points in the Wigner-Seitz cell, of shape (3, nrpts)
[in]	ndegen	Degeneracy of each R-vector, of shape (nrpts)
[in]	ham_r	H(R) in the Wannier basis, of shape (num_wann, num_wann, nrpts)

Definition at line 835 of file wannier_calc.F90.

◆ wannier_calc_r_in_wigner_seitz_cell()

logical function wannier_calc_oct_m::wannier_calc_r_in_wigner_seitz_cell	(	integer, dimension(3), intent(in)	rvec,
		real(real64), dimension(3, 3), intent(in)	real_metric,
		integer, dimension(3), intent(in)	mp_grid,
		integer, dimension(3), intent(in)	ws_search_size,
		real(real64), intent(in)	ws_distance_tol,
		integer, intent(out), optional	ndegen
	)

private

Check whether a lattice point lies in the Wigner-Seitz cell of the superlattice.

Parameters

[in]	rvec	lattice point in reduced coordinates
[in]	real_metric	metric tensor of the real-space lattice
[in]	mp_grid	Monkhorst-Pack grid
[in]	ws_search_size	Wigner-Seitz search size
[in]	ws_distance_tol	Wigner-Seitz distance tolerance
[out]	ndegen	number of nearest superlattice points

Definition at line 881 of file wannier_calc.F90.

◆ wannier_calc_wigner_seitz_count()

subroutine, public wannier_calc_oct_m::wannier_calc_wigner_seitz_count	(	real(real64), dimension(3,3), intent(in)	real_lattice,
		integer, dimension(3), intent(in)	mp_grid,
		integer, dimension(3), intent(in)	ws_search_size,
		real(real64), intent(in)	ws_distance_tol,
		integer, intent(out)	nrpts
	)

Count the number of R-points in the Wigner-Seitz cell.

This is entirely determined by the lattice and the k-point grid. Adapted from wannier90-3.1.0.

Parameters

[in]	real_lattice	lattice vectors
[in]	mp_grid	Monkhorst-Pack grid
[in]	ws_search_size	Wigner-Seitz search size
[in]	ws_distance_tol	Wigner-Seitz distance tolerance
[out]	nrpts	Number of R-points in Wigner-Seitz cell

Definition at line 921 of file wannier_calc.F90.

◆ wannier_calc_wigner_seitz_fill()

subroutine, public wannier_calc_oct_m::wannier_calc_wigner_seitz_fill	(	real(real64), dimension(3,3), intent(in)	real_lattice,
		integer, dimension(3), intent(in)	mp_grid,
		integer, dimension(3), intent(in)	ws_search_size,
		real(real64), intent(in)	ws_distance_tol,
		integer, intent(in)	nrpts,
		integer, dimension(3, nrpts), intent(out)	irvec,
		integer, dimension(nrpts), intent(out)	ndegen
	)

Calculate coordinates and degeneracies of R-points in the Wigner-Seitz cell.

nrpts must be obtained beforehand from wannier_calc_wigner_seitz_count. Adapted from wannier90-3.1.0.

Parameters

[in]	real_lattice	lattice vectors
[in]	mp_grid	Monkhorst-Pack grid
[in]	ws_search_size	Wigner-Seitz search size
[in]	ws_distance_tol	Wigner-Seitz distance tolerance
[in]	nrpts	Number of R-points in Wigner-Seitz cell
[out]	irvec	R-point coordinates in the Wigner-Seitz cell, of shape (3, nrpts)
[out]	ndegen	Degeneracy of each R-point, of shape (nrpts)

Definition at line 954 of file wannier_calc.F90.

◆ wannier_calc_update_phase()

subroutine, public wannier_calc_oct_m::wannier_calc_update_phase	(	integer, dimension(:), intent(in), contiguous	band_index,
		type(states_elec_t), intent(in)	st,
		real(real64), intent(in)	dt,
		complex(real64), dimension(:,:), intent(inout), contiguous	phase
	)

Accumulate the phase picked up by the KS states in TD run.

Equation (4) of Phys. Rev. Research 7, 023312 . For a stationary state psi_n(t) = exp(-i eps_n t) psi_n(0). The MLWF minimum is invariant under this, and the minimizer at time t is V^dagger U(t_ref). This phase accumulation builds exactly that V^dagger.

Definition at line 1002 of file wannier_calc.F90.

◆ wannier_calc_compute_ham_r()

subroutine, public wannier_calc_oct_m::wannier_calc_compute_ham_r	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(kpoints_t), intent(in)	kpoints,
		type(wannier_opts_t), intent(in)	wannier_opts,
		complex(real64), dimension(:, :, :), intent(in), contiguous	u_matrix,
		integer, dimension(:, :), intent(in), contiguous	irvec,
		complex(real64), dimension(:, :, :), intent(out), contiguous	ham_r
	)

Compute the time-dependent Hamiltonian in the Wannier basis in real space.

For each k-point, the full Hamiltonian matrix in the subspace of the current Kohn-Sham states, \(\epsilon_{i,j}(k)\) = <psi_i(k)|H|psi_j(k)>, is computed (this is generally not diagonal for time-dependent states, unlike the ground-state eigenbasis). It is then rotated into the Wannier gauge with the U matrix and Fourier transformed into real space using the Wigner-Seitz R-vectors.

Parameters

[in]	u_matrix	Wannier transformation matrix, shape (num_wann, num_wann, nk)
[in]	irvec	R-points in the Wigner-Seitz cell, shape (3, nrpts)
[out]	ham_r	H(R) in the Wannier basis, shape (num_wann, num_wann, nrpts)

Definition at line 1028 of file wannier_calc.F90.

Detailed Description

Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ wannier_calc_load_restart()

◆ wannier_calc_create_amn()

◆ wannier_calc_create_mmn()

◆ wannier_calc_read_centers()

◆ wannier_calc_read_u_matrices()

◆ wannier_calc_get_header()

◆ wannier_calc_write_centers()

◆ wannier_calc_write_u_matrices()

◆ wannier_calc_write_spreads()

◆ wannier_calc_write_hr_file()

◆ wannier_calc_r_in_wigner_seitz_cell()

◆ wannier_calc_wigner_seitz_count()

◆ wannier_calc_wigner_seitz_fill()

◆ wannier_calc_update_phase()

◆ wannier_calc_compute_ham_r()