w90_overlap – Wannier90

This module reads in the overlap (Mmn) and Projections (Amn) and performs simple operations on them.

Uses

- w90_comms
- w90_constants
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Used by

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Subroutines

public subroutine overlap_allocate(a_matrix, m_matrix, m_matrix_local, m_matrix_orig, m_matrix_orig_local, u_matrix, u_matrix_opt, nntot, num_bands, num_kpts, num_wann, timing_level, timer, dist_k, error, comm)

Allocate memory to read Mmn and Amn from files This must be called before calling overlap_read

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),		allocatable	::	a_matrix(:,:,:)
complex(kind=dp),		allocatable	::	m_matrix(:,:,:,:)
complex(kind=dp),		allocatable	::	m_matrix_local(:,:,:,:)
complex(kind=dp),		allocatable	::	m_matrix_orig(:,:,:,:)
complex(kind=dp),		allocatable	::	m_matrix_orig_local(:,:,:,:)
complex(kind=dp),		allocatable	::	u_matrix(:,:,:)
complex(kind=dp),		allocatable	::	u_matrix_opt(:,:,:)
integer,	intent(in)		::	nntot
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	timing_level
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

public subroutine overlap_read(kmesh_info, select_projection, au_matrix, m_matrix_local, num_bands, num_kpts, num_proj, num_wann, print_output, timing_level, cp_pp, use_bloch_phases, seedname, stdout, timer, dist_k, error, comm)

Read the Mmn and Amn from files Note: one needs to call overlap_allocate first!

Arguments

Type	Intent	Attributes		Name
type(kmesh_info_type),	intent(in)		::	kmesh_info
type(select_projection_type),	intent(in)		::	select_projection
complex(kind=dp),	intent(inout)		::	au_matrix(:,:,:)
complex(kind=dp),	intent(inout)		::	m_matrix_local(:,:,:,:)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_proj
integer,	intent(in)		::	num_wann
type(print_output_type),	intent(in)		::	print_output
integer,	intent(in)		::	timing_level
logical,	intent(in)		::	cp_pp
logical,	intent(in)		::	use_bloch_phases
character(len=50),	intent(in)		::	seedname
integer,	intent(in)		::	stdout
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

public subroutine overlap_write(kmesh_info, au_matrix, m_matrix, eval, num_bands, num_kpts, num_proj, dist_k, seedname, error, comm)

Write the Mmn and Amn from files

Arguments

Type	Intent	Attributes		Name
type(kmesh_info_type),	intent(in)		::	kmesh_info
complex(kind=dp),	intent(in)		::	au_matrix(:,:,:)
complex(kind=dp),	intent(in)		::	m_matrix(:,:,:,:)
real(kind=dp),	intent(in),	pointer	::	eval(:,:)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_proj
integer,	intent(in)		::	dist_k(:)
character(len=50),	intent(in)		::	seedname
type(w90_error_type),	intent(inout),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine overlap_rotate(a_matrix, m_matrix_orig, nntot, num_bands, timing_level, timer, error, comm)

Only used when interfaced to the CP code Not sure why this is done here and not in CP

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),	intent(inout)		::	a_matrix(:,:,:)
complex(kind=dp),	intent(inout)		::	m_matrix_orig(:,:,:,:)
integer,	intent(in)		::	nntot
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	timing_level
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine overlap_dealloc(a_matrix, m_matrix, m_matrix_local, m_matrix_orig, m_matrix_orig_local, u_matrix, u_matrix_opt, error, comm)

Dellocate memory

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),	intent(inout),	allocatable	::	a_matrix(:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	m_matrix_local(:,:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	m_matrix_orig(:,:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	m_matrix_orig_local(:,:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	u_matrix(:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	u_matrix_opt(:,:,:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine overlap_project(sitesym, m_matrix_local, u_matrix, nnlist, nntot, num_bands, num_kpts, num_wann, timing_level, lsitesymmetry, stdout, timer, dist_k, error, comm)

Construct initial guess from the projection via a Lowdin transformation See section 3 of the CPC 2008 Note that in this subroutine num_wann = num_bands since, if we are here, then disentanglement = FALSE

Arguments

Type	Intent	Attributes		Name
type(sitesym_type),	intent(in)		::	sitesym
complex(kind=dp),	intent(inout)		::	m_matrix_local(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
integer,	intent(in)		::	nnlist(:,:)
integer,	intent(in)		::	nntot
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	timing_level
logical,	intent(in)		::	lsitesymmetry
integer,	intent(in)		::	stdout
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

public subroutine overlap_project_gamma(m_matrix, u_matrix, nntot, num_wann, timing_level, stdout, timer, error, comm)

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),	intent(inout)		::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
integer,	intent(in)		::	nntot
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	timing_level
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

w90_overlap Module

Contents

Subroutines

Uses

Used by

Subroutines

public subroutine overlap_allocate(a_matrix, m_matrix, m_matrix_local, m_matrix_orig, m_matrix_orig_local, u_matrix, u_matrix_opt, nntot, num_bands, num_kpts, num_wann, timing_level, timer, dist_k, error, comm)

Arguments

public subroutine overlap_read(kmesh_info, select_projection, au_matrix, m_matrix_local, num_bands, num_kpts, num_proj, num_wann, print_output, timing_level, cp_pp, use_bloch_phases, seedname, stdout, timer, dist_k, error, comm)

Arguments

public subroutine overlap_write(kmesh_info, au_matrix, m_matrix, eval, num_bands, num_kpts, num_proj, dist_k, seedname, error, comm)

Arguments

private subroutine overlap_rotate(a_matrix, m_matrix_orig, nntot, num_bands, timing_level, timer, error, comm)

Arguments

public subroutine overlap_dealloc(a_matrix, m_matrix, m_matrix_local, m_matrix_orig, m_matrix_orig_local, u_matrix, u_matrix_opt, error, comm)

Arguments

public subroutine overlap_project(sitesym, m_matrix_local, u_matrix, nnlist, nntot, num_bands, num_kpts, num_wann, timing_level, lsitesymmetry, stdout, timer, dist_k, error, comm)

Arguments

public subroutine overlap_project_gamma(m_matrix, u_matrix, nntot, num_wann, timing_level, stdout, timer, error, comm)

Arguments