w90_hamiltonian – Wannier90

Module to obtain the Hamiltonian in a Wannier basis This is a simplified routine, more sophisticated properties are found in postw90 (e.g. w90_get_oper)

Uses

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Used by

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Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses.

Subroutines

public subroutine hamiltonian_setup(ham_logical, print_output, ws_region, w90_calculation, ham_k, ham_r, real_lattice, wannier_centres_translated, irvec, mp_grid, ndegen, num_kpts, num_wann, nrpts, rpt_origin, bands_plot_mode, stdout, timer, error, transport_mode, comm)

Allocate arrays and setup data

Arguments

Type	Intent	Attributes		Name
type(ham_logical_type),	intent(inout)		::	ham_logical
type(print_output_type),	intent(in)		::	print_output
type(ws_region_type),	intent(in)		::	ws_region
type(w90_calculation_type),	intent(in)		::	w90_calculation
complex(kind=dp),	intent(inout),	allocatable	::	ham_k(:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	ham_r(:,:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(inout),	allocatable	::	wannier_centres_translated(:,:)
integer,	intent(inout),	allocatable	::	irvec(:,:)
integer,	intent(in)		::	mp_grid(3)
integer,	intent(inout),	allocatable	::	ndegen(:)
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(inout)		::	nrpts
integer,	intent(inout)		::	rpt_origin
character(len=*),	intent(in)		::	bands_plot_mode
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
character(len=20),	intent(in)		::	transport_mode
type(w90_comm_type),	intent(in)		::	comm

public subroutine hamiltonian_dealloc(ham_logical, ham_k, ham_r, wannier_centres_translated, irvec, ndegen, error, comm)

Deallocate module data

Arguments

Type	Intent	Attributes		Name
type(ham_logical_type),	intent(inout)		::	ham_logical
complex(kind=dp),	intent(inout),	allocatable	::	ham_k(:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	ham_r(:,:,:)
real(kind=dp),	intent(inout),	allocatable	::	wannier_centres_translated(:,:)
integer,	intent(inout),	allocatable	::	irvec(:,:)
integer,	intent(inout),	allocatable	::	ndegen(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_ham, print_output, ham_k, ham_r, u_matrix, u_matrix_opt, eigval, kpt_latt, real_lattice, wannier_centres, wannier_centres_translated, irvec, shift_vec, nrpts, num_bands, num_kpts, num_wann, have_disentangled, stdout, timer, error, lsitesymmetry, comm)

Calculate the Hamiltonian in the WF basis

Arguments

Type	Intent	Attributes		Name
type(atom_data_type),	intent(in)		::	atom_data
type(dis_manifold_type),	intent(in)		::	dis_manifold
type(ham_logical_type),	intent(inout)		::	ham_logical
type(real_space_ham_type),	intent(inout)		::	real_space_ham
type(print_output_type),	intent(in)		::	print_output
complex(kind=dp),	intent(inout),	allocatable	::	ham_k(:,:,:)
complex(kind=dp),	intent(inout)		::	ham_r(:,:,:)
complex(kind=dp),	intent(in)		::	u_matrix(:,:,:)
complex(kind=dp),	intent(in)		::	u_matrix_opt(:,:,:)
real(kind=dp),	intent(in)		::	eigval(:,:)
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	wannier_centres(:,:)
real(kind=dp),	intent(inout)		::	wannier_centres_translated(:,:)
integer,	intent(inout)		::	irvec(:,:)
integer,	intent(inout),	allocatable	::	shift_vec(:,:)
integer,	intent(inout)		::	nrpts
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
logical,	intent(in)		::	have_disentangled
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
logical,	intent(in)		::	lsitesymmetry
type(w90_comm_type),	intent(in)		::	comm

public subroutine hamiltonian_write_hr(ham_r, irvec, ndegen, nrpts, num_wann, timing_level, seedname, timer, error, comm)

Write the Hamiltonian in the WF basis

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),	intent(in)		::	ham_r(:,:,:)
integer,	intent(in)		::	irvec(:,:)
integer,	intent(in)		::	ndegen(:)
integer,	intent(in)		::	nrpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	timing_level
character(len=50),	intent(in)		::	seedname
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine hamiltonian_wigner_seitz(ws_region, print_output, real_lattice, irvec, mp_grid, ndegen, nrpts, rpt_origin, stdout, timer, error, count_pts, comm)

Calculates a grid of points that fall inside of (and eventually on the surface of) the Wigner-Seitz supercell centered on the origin of the B lattice with primitive translations nmonkh(1)a_1+nmonkh(2)a_2+nmonkh(3)*a_3

Arguments

Type	Intent	Attributes		Name
type(ws_region_type),	intent(in)		::	ws_region
type(print_output_type),	intent(in)		::	print_output
real(kind=dp),	intent(in)		::	real_lattice(3,3)
integer,	intent(inout),	allocatable	::	irvec(:,:)
integer,	intent(in)		::	mp_grid(3)
integer,	intent(inout),	allocatable	::	ndegen(:)
integer,	intent(inout)		::	nrpts
integer,	intent(inout)		::	rpt_origin
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
logical,	intent(in)		::	count_pts
type(w90_comm_type),	intent(in)		::	comm

public subroutine hamiltonian_write_tb(kmesh_info, ham_r, m_matrix, kpt_latt, real_lattice, irvec, ndegen, nrpts, num_kpts, num_wann, timing_level, seedname, timer, dist_k, error, comm)

Write in a single file all the information that is needed to set up a Wannier-based tight-binding model: * lattice vectors * <0n|H|Rn> * <0n|r|Rn>

Arguments

Type	Intent	Attributes		Name
type(kmesh_info_type),	intent(in)		::	kmesh_info
complex(kind=dp),	intent(in)		::	ham_r(:,:,:)
complex(kind=dp),	intent(in)		::	m_matrix(:,:,:,:)
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
integer,	intent(in)		::	irvec(:,:)
integer,	intent(in)		::	ndegen(:)
integer,	intent(in)		::	nrpts
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	timing_level
character(len=50),	intent(in)		::	seedname
type(timer_list_type),	intent(inout)		::	timer
integer,	intent(in)		::	dist_k(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

w90_hamiltonian Module

Contents

Subroutines

Uses

Used by

Subroutines

public subroutine hamiltonian_setup(ham_logical, print_output, ws_region, w90_calculation, ham_k, ham_r, real_lattice, wannier_centres_translated, irvec, mp_grid, ndegen, num_kpts, num_wann, nrpts, rpt_origin, bands_plot_mode, stdout, timer, error, transport_mode, comm)

Arguments

public subroutine hamiltonian_dealloc(ham_logical, ham_k, ham_r, wannier_centres_translated, irvec, ndegen, error, comm)

Arguments

Arguments

public subroutine hamiltonian_write_hr(ham_r, irvec, ndegen, nrpts, num_wann, timing_level, seedname, timer, error, comm)

Arguments

public subroutine hamiltonian_wigner_seitz(ws_region, print_output, real_lattice, irvec, mp_grid, ndegen, nrpts, rpt_origin, stdout, timer, error, count_pts, comm)

Arguments

public subroutine hamiltonian_write_tb(kmesh_info, ham_r, m_matrix, kpt_latt, real_lattice, irvec, ndegen, nrpts, num_kpts, num_wann, timing_level, seedname, timer, dist_k, error, comm)

Arguments