wannier_calc.F90 File Reference

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Modules
module	wannier_calc_oct_m
	Wannier90 related calculations.

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

Functions/Subroutines
subroutine, public	wannier_calc_oct_m::wannier_calc_load_restart (namespace, mc, space, st, gr, kpoints, restart_states)
	Load Octopus restart data from disk. More...
subroutine, public	wannier_calc_oct_m::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_oct_m::wannier_calc_create_mmn (band_index, mesh, st, latt, spin_channel, nnlist, nncell, overlap)
	Kohn-Sham State Overlap Matrix. More...
subroutine, public	wannier_calc_oct_m::wannier_calc_read_centers (wan_opts, centers)
	Read wannier centers. More...
subroutine, public	wannier_calc_oct_m::wannier_calc_read_u_matrices (wan_opts, kpoints, u_matrix, u_dis_matrix)
	Read wannier transformation matrix. More...
subroutine	wannier_calc_oct_m::wannier_calc_get_header (header_start, header)
	Build a file header containing the current date and time. More...
subroutine, public	wannier_calc_oct_m::wannier_calc_write_centers (dir, prefix, centers, ions)
	Write wannier centers to file. More...
subroutine, public	wannier_calc_oct_m::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_oct_m::wannier_calc_write_spreads (dir, prefix, spreads)
	Write wannier spreads to file. More...
subroutine, public	wannier_calc_oct_m::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_oct_m::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_oct_m::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_oct_m::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_oct_m::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_oct_m::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...