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, exclude_list, 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 (exclude_list, band_index, mesh, st, ions, 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, 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...

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

Parameters

[in] restart_states RESTART_GS or RESTART_TD

Definition at line 170 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,
		logical, dimension(:), intent(in)	exclude_list,
		integer, dimension(:), intent(in)	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)	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 221 of file wannier_calc.F90.

◆ wannier_calc_create_mmn()

subroutine, public wannier_calc_oct_m::wannier_calc_create_mmn	(	logical, dimension(:), intent(in)	exclude_list,
		integer, dimension(:), intent(in)	band_index,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in), target	st,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	spin_channel,
		integer, dimension(:,:), intent(in)	nnlist,
		integer, dimension(:,:,:), intent(in)	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 378 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)	centers
	)

Read wannier centers.

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

Definition at line 577 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)	u_matrix,
		complex(real64), dimension(:, :, :), intent(inout)	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 615 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)	centers,
		class(ions_t), intent(in)	ions
	)

Write wannier centers to file.

Uses same format as wannier90.

Definition at line 690 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)	u_matrix,
		complex(real64), dimension(:, :, :), intent(in)	u_dis_matrix
	)

Write U and U_dis matrices to file.

Note: This routine was adapted from wannier90-3.1.0.

Definition at line 735 of file wannier_calc.F90.