w90_readwrite – Wannier90

Common read/write routines for data needed by both wannier90.x and postw90.x executables

Uses

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Functions

public function w90_readwrite_get_smearing_type(smearing_index)

This function returns a string describing the type of smearing associated to a given smr_index integer value.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	smearing_index	The integer index for which we want to get the string

Return Value character(len=80)

public function w90_readwrite_get_convention_type(sc_phase_conv)

This function returns a string describing the convention associated to a sc_phase_conv integer value.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	sc_phase_conv	The integer index for which we want to get the string

Return Value character(len=80)

public function w90_readwrite_get_smearing_index(string, keyword, error, comm)

This function parses a string containing the type of smearing and returns the correct index for the smearing_index variable

Arguments

Type	Intent	Attributes		Name
character(len=*),	intent(in)		::	string	The string read from input
character(len=*),	intent(in)		::	keyword	The keyword that was read (e.g., smr_type), so that we can print a more useful error message
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

Return Value integer

Subroutines

public subroutine w90_readwrite_read_verbosity(settings, print_output, svd_omega, error, comm)

read verbosity "iprint" and timing "timing_level" variables if iprint>2 svd_omega printing is enabled printing is supressed on all non-root MPI ranks

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(print_output_type),	intent(inout)		::	print_output
logical,	intent(inout)		::	svd_omega
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_algorithm_control(settings, optimisation, error, comm)

reads the "optimisation" flag

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout)		::	optimisation
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_units(settings, lenconfac, length_unit, energy_unit, bohr, error, comm)

reads the "energy_unit" and "length_unit" (valid: "ang" or "bohr") variables

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
real(kind=dp),	intent(inout)		::	lenconfac
character(len=*),	intent(inout)		::	length_unit
character(len=*),	intent(inout)		::	energy_unit
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_num_wann(settings, num_wann, error, comm)

reads the number of wannier functions "num_wann" (mandatory input)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout)		::	num_wann
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_total_bands(settings, total_bands, error, comm)

read the "total_bands" variable this is a convenience for combination with an "exclude_bands" to evaluate num_bands

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout)		::	total_bands
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_distk(settings, distk, nkin, stdout, error, comm)

Read MPI distribution of k-points The array to be read must have num_kpt entries, with each entry being the MPI rank to which each k-point is assigned

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout),	allocatable	::	distk(:)
integer,	intent(in)		::	nkin
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_exclude_bands(settings, exclude_bands, num_exclude_bands, error, comm)

Read (and allocate) excluded_bands list "exclude_bands"

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout),	allocatable	::	exclude_bands(:)
integer,	intent(out)		::	num_exclude_bands
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_num_bands(settings, pw90_effective_model, num_bands, num_wann, error, comm)

Read the number of bands ("num_bands") If not specified (and exclude_bands and total_bands are not both provided), defaults to num_wann

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(in)		::	pw90_effective_model
integer,	intent(inout)		::	num_bands
integer,	intent(in)		::	num_wann
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_gamma_only(settings, gamma_only, num_kpts, error, comm)

Reads the flag for Gamma-only mode ("gamma_only")

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(inout)		::	gamma_only
integer,	intent(in)		::	num_kpts
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_mp_grid(settings, pw90_effective_model, mp_grid, num_kpts, error, comm)

Read the mandatory k-point mesh input ("mp_grid")

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(in)		::	pw90_effective_model
integer,	intent(inout)		::	mp_grid(3)
integer,	intent(inout)		::	num_kpts
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_system(settings, w90_system, error, comm)

Read a group of variables defining the system "spinors" -- coupled spins "num_elec_per_state" -- spin degeneracy "num_valence_bands"

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_system_type),	intent(inout)		::	w90_system
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_kpath(settings, kpoint_path, path_found, bands_plot, error, comm)

Read band plotting path variables: "kpoint_path" and "bands_num_points"

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(kpoint_path_type),	intent(inout)		::	kpoint_path
logical,	intent(out)		::	path_found
logical,	intent(in)		::	bands_plot
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_explicit_kpath(settings, kpoint_path, ok, bands_plot, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(kpoint_path_type),	intent(inout)		::	kpoint_path
logical,	intent(out)		::	ok
logical,	intent(in)		::	bands_plot
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_fermi_energy(settings, found_fermi_energy, fermi_energy_list, error, comm)

Read Fermi energy ("fermi_energy") and/or ranges ("fermi_energy_min", "fermi_energy_max" and "fermi_energy_step") used to setup fermi_energy_list tabulation _max and _step are only sought if _min found and are optional

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(out)		::	found_fermi_energy
real(kind=dp),	intent(out),	allocatable	::	fermi_energy_list(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_ws_data(settings, ws_region, error, comm)

Reads "use_ws_distance", "ws_distance_tol", "ws_search_size"

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(ws_region_type),	intent(inout)		::	ws_region
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_eigvals(eig_found, eigval, num_bands, num_kpts, stdout, seedname, error, comm)

Read the eigenvalues from wannier.eig

Arguments

Type	Intent	Attributes		Name
logical,	intent(inout)		::	eig_found
real(kind=dp),	intent(inout)		::	eigval(:,:)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	stdout
character(len=*),	intent(in)		::	seedname
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_dis_manifold(settings, dis_manifold, error, comm)

Reads disentanglement windows "dis_win_min" and "dis_win_max" (both are optional) Reads frozen window "dis_froz_min" and "dis_froz_max" (either neither or both to be supplied)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(dis_manifold_type),	intent(inout)		::	dis_manifold
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm)

Reads finite-difference input variables: "search_shells" "kmesh_tol" "shell_list" "num_shells" "skip_B1_tests"

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(kmesh_input_type),	intent(inout)		::	kmesh_input
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_kpoints(settings, pw90_effective_model, kpt_latt, num_kpts, mp_grid, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(in)		::	pw90_effective_model
real(kind=dp),	intent(out),	allocatable	::	kpt_latt(:,:)
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	mp_grid(3)
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_readwrite_read_explicit_kpath_points(settings, kpt_latt, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
real(kind=dp),	intent(out),	allocatable	::	kpt_latt(:,:)
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_lattice(settings, real_lattice, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
real(kind=dp),	intent(out)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_atoms(settings, atom_data, real_lattice, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(atom_data_type),	intent(inout)		::	atom_data
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_clear_keywords(settings, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_clean_infile(settings, stdout, seedname, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(in)		::	stdout
character(len=*),	intent(in)		::	seedname
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_final_alloc(disentanglement, dis_manifold, wannier_data, num_wann, num_bands, num_kpts, error, comm)

Arguments

Type	Intent	Attributes		Name
logical,	intent(in)		::	disentanglement
type(dis_manifold_type),	intent(inout)		::	dis_manifold
type(wannier_data_type),	intent(inout)		::	wannier_data
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_set_kmesh(spacing, reclat, mesh)

This routines returns the three integers that define the interpolation k-mesh, satisfying the condition that the spacing between two neighboring points along each of the three k_x, k_y and k_z directions is at smaller than a given spacing.

Arguments

Type	Intent		Name
real(kind=dp),	intent(in)	::	spacing	Minimum spacing between neighboring points, in angstrom^(-1)
real(kind=dp),	intent(in)	::	reclat(3,3)	Matrix of the reciprocal lattice vectors in cartesian coordinates, in angstrom^(-1)
integer,	intent(out)	::	mesh(3)	Will contain the three integers defining the interpolation k-mesh

public subroutine w90_readwrite_write_header(bohr_version_str, constants_version_str1, constants_version_str2, mpi_size, stdout)

Write a suitable header for the calculation - version authors etc

Arguments

Type	Intent		Name
character(len=*),	intent(in)	::	bohr_version_str
character(len=*),	intent(in)	::	constants_version_str1
character(len=*),	intent(in)	::	constants_version_str2
integer,	intent(in)	::	mpi_size
integer,	intent(in)	::	stdout

public subroutine w90_readwrite_dealloc(exclude_bands, wannier_data, input_proj, kmesh_input, kpt_latt, dis_manifold, atom_data, eigval, kpoint_path, error, comm)

release memory from allocated parameters

Arguments

Type	Intent	Attributes		Name
integer,	intent(inout),	allocatable	::	exclude_bands(:)
type(wannier_data_type),	intent(inout)		::	wannier_data
type(proj_type),	intent(inout),	allocatable	::	input_proj(:)
type(kmesh_input_type),	intent(inout)		::	kmesh_input
real(kind=dp),	intent(inout),	allocatable	::	kpt_latt(:,:)
type(dis_manifold_type),	intent(inout)		::	dis_manifold
type(atom_data_type),	intent(inout)		::	atom_data
real(kind=dp),	intent(inout),	allocatable	::	eigval(:,:)
type(kpoint_path_type),	intent(inout)		::	kpoint_path
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_chkpt(dis_manifold, exclude_bands, kmesh_info, kpt_latt, wannier_data, m_matrix, u_matrix, u_matrix_opt, real_lattice, omega_invariant, mp_grid, num_bands, num_exclude_bands, num_kpts, num_wann, checkpoint, have_disentangled, ispostw90, seedname, stdout, error, comm)

Read checkpoint file This is used to allocate the matrices.

Arguments

Type	Intent	Attributes		Name
type(dis_manifold_type),	intent(inout)		::	dis_manifold
integer,	intent(inout),	allocatable	::	exclude_bands(:)
type(kmesh_info_type),	intent(in)		::	kmesh_info
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
type(wannier_data_type),	intent(inout)		::	wannier_data
complex(kind=dp),	intent(inout)		::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix_opt(:,:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(inout)		::	omega_invariant
integer,	intent(in)		::	mp_grid(3)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_exclude_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
character(len=20),	intent(inout)		::	checkpoint
logical,	intent(out)		::	have_disentangled
logical,	intent(in)		::	ispostw90
character(len=*),	intent(in)		::	seedname
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_chkpt_header(exclude_bands, kmesh_info, kpt_latt, real_lattice, mp_grid, num_bands, num_exclude_bands, num_kpts, num_wann, checkpoint, have_disentangled, ispostw90, seedname, chk_unit, stdout, error, comm)

Read checkpoint file IMPORTANT! If you change the chkpt format, adapt accordingly also the w90chk2chk.x utility!

Arguments

Type	Intent	Attributes		Name
integer,	intent(inout),	allocatable	::	exclude_bands(:)
type(kmesh_info_type),	intent(in)		::	kmesh_info
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
integer,	intent(in)		::	mp_grid(3)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_exclude_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
character(len=20),	intent(inout)		::	checkpoint
logical,	intent(out)		::	have_disentangled
logical,	intent(in)		::	ispostw90
character(len=*),	intent(in)		::	seedname
integer,	intent(inout)		::	chk_unit
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_read_chkpt_matrices(dis_manifold, kmesh_info, wannier_data, m_matrix, u_matrix, u_matrix_opt, omega_invariant, num_bands, num_kpts, num_wann, have_disentangled, seedname, chk_unit, stdout, error, comm)

Read checkpoint file IMPORTANT! If you change the chkpt format, adapt accordingly also the w90chk2chk.x utility!

Arguments

Type	Intent	Attributes		Name
type(dis_manifold_type),	intent(inout)		::	dis_manifold
type(kmesh_info_type),	intent(in)		::	kmesh_info
type(wannier_data_type),	intent(inout)		::	wannier_data
complex(kind=dp),	intent(inout)		::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix_opt(:,:,:)
real(kind=dp),	intent(inout)		::	omega_invariant
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
logical,	intent(in)		::	have_disentangled
character(len=*),	intent(in)		::	seedname
integer,	intent(in)		::	chk_unit
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_chkpt_dist(dis_manifold, wannier_data, u_matrix, u_matrix_opt, m_matrix, m_matrix_local, omega_invariant, num_bands, num_kpts, num_wann, nntot, checkpoint, have_disentangled, distk, error, comm)

Distribute the chk files

Arguments

Type	Intent	Attributes		Name
type(dis_manifold_type),	intent(inout)		::	dis_manifold
type(wannier_data_type),	intent(inout)		::	wannier_data
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix_opt(:,:,:)
complex(kind=dp),	intent(inout)		::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout)		::	m_matrix_local(:,:,:,:)
real(kind=dp),	intent(inout)		::	omega_invariant
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	nntot
character(len=20),	intent(inout)		::	checkpoint
logical,	intent(inout)		::	have_disentangled
integer,	intent(in)		::	distk(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_in_file(settings, seedname, error, comm)

Load the *.win file into a character array in_file, ignoring comments and blank lines and converting everything to lowercase characters

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
character(len=*),	intent(in)		::	seedname
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_get_keyword(settings, keyword, found, error, comm, c_value, l_value, i_value, r_value)

Finds the value of the required keyword.

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings
character(len=*),	intent(in)			::	keyword	Keyword to examine
logical,	intent(out)			::	found	Is keyword present
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
character(len=*),	intent(inout),	optional		::	c_value	Keyword value
logical,	intent(inout),	optional		::	l_value	Keyword value
integer,	intent(inout),	optional		::	i_value	Keyword value
real(kind=dp),	intent(inout),	optional		::	r_value	Keyword value

public subroutine w90_readwrite_get_keyword_vector(settings, keyword, found, length, error, comm, c_value, l_value, i_value, r_value, r2_value, c2_value)

Finds the values of the required keyword vector

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings
character(len=*),	intent(in)			::	keyword	Keyword to examine
logical,	intent(inout)			::	found	Is keyword present
integer,	intent(in)			::	length	Length of vecotr to read
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
character(len=*),	intent(inout),	optional		::	c_value(length)	Keyword data
logical,	intent(inout),	optional		::	l_value(length)	Keyword data
integer,	intent(inout),	optional		::	i_value(length)	Keyword data
real(kind=dp),	intent(inout),	optional		::	r_value(length)	Keyword data
real(kind=dp),	intent(inout),	optional,	allocatable	::	r2_value(:,:)	Keyword data
character(len=*),	intent(inout),	optional,	allocatable	::	c2_value(:)	Keyword data

public subroutine w90_readwrite_get_vector_length(settings, keyword, found, length, error, comm)

Returns the length of a keyword vector

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
character(len=*),	intent(in)		::	keyword	Keyword to examine
logical,	intent(out)		::	found	Is keyword present
integer,	intent(out)		::	length	length of vector
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_get_keyword_block(settings, keyword, found, rows, columns, bohr, error, comm, c_value, l_value, i_value, r_value)

Finds the values of the required data block

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings
character(len=*),	intent(in)			::	keyword	Keyword to examine
logical,	intent(out)			::	found	Is keyword present
integer,	intent(in)			::	rows	Number of rows
integer,	intent(in)			::	columns	Number of columns
real(kind=dp),	intent(in)			::	bohr
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
character(len=*),	intent(inout),	optional		::	c_value(columns,rows)	keyword block data
logical,	intent(inout),	optional		::	l_value(columns,rows)	keyword block data
integer,	intent(inout),	optional		::	i_value(columns,rows)	keyword block data
real(kind=dp),	intent(inout),	optional		::	r_value(columns,rows)	keyword block data

public subroutine w90_readwrite_get_block_length(settings, keyword, found, rows, error, comm, lunits)

Finds the length of the data block

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings
character(len=*),	intent(in)			::	keyword	Keyword to examine
logical,	intent(out)			::	found	Is keyword present
integer,	intent(out)			::	rows	Number of rows
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
logical,	intent(out),	optional		::	lunits	Have we found a unit specification

private subroutine readwrite_get_atoms(settings, atom_data, lunits, real_lattice, bohr, error, comm)

Fills the atom data block

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(atom_data_type),	intent(inout)		::	atom_data
logical,	intent(in)		::	lunits	Do we expect a first line with the units
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_readwrite_set_atoms(atom_data, atoms_label_tmp, atoms_pos_cart_tmp, error, comm)

Fills the atom data block during a library call

Arguments

Type	Intent	Attributes		Name
type(atom_data_type),	intent(inout)		::	atom_data
character(len=*),	intent(in)		::	atoms_label_tmp(:)	Atom labels
real(kind=dp),	intent(in)		::	atoms_pos_cart_tmp(3,atom_data%num_atoms)	Atom positions, Cartesian, Angstrom
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_get_range_vector(settings, keyword, found, length, lcount, error, comm, i_value)

Read a range vector eg. 1,2,3,4-10 or 1 3 400:100 if(lcount) we return the number of states in length

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings
character(len=*),	intent(in)			::	keyword	Keyword to examine
logical,	intent(out)			::	found	Is keyword found
integer,	intent(inout)			::	length	Number of states
logical,	intent(in)			::	lcount	If T only count states
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
integer,	intent(out),	optional		::	i_value(length)	States specified in range vector

public subroutine w90_readwrite_get_centre_constraints(settings, ccentres_cart, proj_site, num_wann, real_lattice, error, comm)

assigns projection centres as default centre constraints and global Lagrange multiplier as individual Lagrange multipliers then reads the centre_constraints block for individual centre constraint parameters

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
real(kind=dp),	intent(inout)		::	ccentres_cart(:,:)
real(kind=dp),	intent(in)		::	proj_site(:,:)
integer,	intent(in)		::	num_wann
real(kind=dp),	intent(in)		::	real_lattice(3,3)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine get_centre_constraint_from_column(column, start, finish, wann, dummy, ccentres_frac, error, comm)

assigns value read to constraint parameters based on column

Arguments

Type	Intent	Attributes		Name
integer,	intent(inout)		::	column
integer,	intent(inout)		::	start
integer,	intent(inout)		::	finish
integer,	intent(inout)		::	wann
character(len=maxlen),	intent(inout)		::	dummy
real(kind=dp),	intent(inout)		::	ccentres_frac(:,:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_readwrite_get_projections(settings, num_proj, atom_data, num_wann, input_proj, inv_lattice, lcount, spinors, bohr, stdout, error, comm)

Fills the projection data block

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
integer,	intent(inout)		::	num_proj
type(atom_data_type),	intent(in)		::	atom_data
integer,	intent(in)		::	num_wann
type(proj_type),	intent(inout),	allocatable	::	input_proj(:)
real(kind=dp),	intent(in)		::	inv_lattice(3,3)
logical,	intent(in)		::	lcount
logical,	intent(in)		::	spinors
real(kind=dp),	intent(in)		::	bohr
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_readwrite_get_keyword_kpath(settings, kpoint_path, error, comm)

Fills the kpath data block

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(kpoint_path_type),	intent(inout)		::	kpoint_path
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_readwrite_get_keyword_explicit_kpath(settings, kpoint_path, error, comm)

Fills the explicit_kpath_labels data block

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(kpoint_path_type),	intent(inout)		::	kpoint_path
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine clear_block(settings, keyword, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
character(len=*),	intent(in)		::	keyword
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine init_settings(settings)

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings

public subroutine expand_settings(settings)

Arguments

Type	Intent	Optional	Attributes		Name
type(settings_type),	intent(inout)			::	settings

public subroutine w90_readwrite_write_win(settings, seedname, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout),	target	::	settings
character(len=*),	intent(in)		::	seedname
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

w90_readwrite Module

Contents

Functions

Subroutines

Uses

Used by

Functions

public function w90_readwrite_get_smearing_type(smearing_index)

Arguments

Return Value character(len=80)

public function w90_readwrite_get_convention_type(sc_phase_conv)

Arguments

Return Value character(len=80)

public function w90_readwrite_get_smearing_index(string, keyword, error, comm)

Arguments

Return Value integer

Subroutines

public subroutine w90_readwrite_read_verbosity(settings, print_output, svd_omega, error, comm)

Arguments

public subroutine w90_readwrite_read_algorithm_control(settings, optimisation, error, comm)

Arguments

public subroutine w90_readwrite_read_units(settings, lenconfac, length_unit, energy_unit, bohr, error, comm)

Arguments

public subroutine w90_readwrite_read_num_wann(settings, num_wann, error, comm)

Arguments

public subroutine w90_readwrite_read_total_bands(settings, total_bands, error, comm)

Arguments

public subroutine w90_readwrite_read_distk(settings, distk, nkin, stdout, error, comm)

Arguments

public subroutine w90_readwrite_read_exclude_bands(settings, exclude_bands, num_exclude_bands, error, comm)

Arguments

public subroutine w90_readwrite_read_num_bands(settings, pw90_effective_model, num_bands, num_wann, error, comm)

Arguments

public subroutine w90_readwrite_read_gamma_only(settings, gamma_only, num_kpts, error, comm)

Arguments

public subroutine w90_readwrite_read_mp_grid(settings, pw90_effective_model, mp_grid, num_kpts, error, comm)

Arguments

public subroutine w90_readwrite_read_system(settings, w90_system, error, comm)

Arguments

public subroutine w90_readwrite_read_kpath(settings, kpoint_path, path_found, bands_plot, error, comm)

Arguments

public subroutine w90_readwrite_read_explicit_kpath(settings, kpoint_path, ok, bands_plot, bohr, error, comm)

Arguments

public subroutine w90_readwrite_read_fermi_energy(settings, found_fermi_energy, fermi_energy_list, error, comm)

Arguments

public subroutine w90_readwrite_read_ws_data(settings, ws_region, error, comm)

Arguments

public subroutine w90_readwrite_read_eigvals(eig_found, eigval, num_bands, num_kpts, stdout, seedname, error, comm)

Arguments

public subroutine w90_readwrite_read_dis_manifold(settings, dis_manifold, error, comm)

Arguments

public subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm)

Arguments

public subroutine w90_readwrite_read_kpoints(settings, pw90_effective_model, kpt_latt, num_kpts, mp_grid, bohr, error, comm)

Arguments

private subroutine w90_readwrite_read_explicit_kpath_points(settings, kpt_latt, bohr, error, comm)

Arguments

public subroutine w90_readwrite_read_lattice(settings, real_lattice, bohr, error, comm)

Arguments

public subroutine w90_readwrite_read_atoms(settings, atom_data, real_lattice, bohr, error, comm)

Arguments

public subroutine w90_readwrite_clear_keywords(settings, error, comm)

Arguments

public subroutine w90_readwrite_clean_infile(settings, stdout, seedname, error, comm)

Arguments

public subroutine w90_readwrite_read_final_alloc(disentanglement, dis_manifold, wannier_data, num_wann, num_bands, num_kpts, error, comm)

Arguments

public subroutine w90_readwrite_set_kmesh(spacing, reclat, mesh)

Arguments

public subroutine w90_readwrite_write_header(bohr_version_str, constants_version_str1, constants_version_str2, mpi_size, stdout)

Arguments

public subroutine w90_readwrite_dealloc(exclude_bands, wannier_data, input_proj, kmesh_input, kpt_latt, dis_manifold, atom_data, eigval, kpoint_path, error, comm)

Arguments

Arguments

public subroutine w90_readwrite_read_chkpt_header(exclude_bands, kmesh_info, kpt_latt, real_lattice, mp_grid, num_bands, num_exclude_bands, num_kpts, num_wann, checkpoint, have_disentangled, ispostw90, seedname, chk_unit, stdout, error, comm)

Arguments

public subroutine w90_readwrite_read_chkpt_matrices(dis_manifold, kmesh_info, wannier_data, m_matrix, u_matrix, u_matrix_opt, omega_invariant, num_bands, num_kpts, num_wann, have_disentangled, seedname, chk_unit, stdout, error, comm)

Arguments

public subroutine w90_readwrite_chkpt_dist(dis_manifold, wannier_data, u_matrix, u_matrix_opt, m_matrix, m_matrix_local, omega_invariant, num_bands, num_kpts, num_wann, nntot, checkpoint, have_disentangled, distk, error, comm)

Arguments