w90_library Module
container type for all variables used by the Wannier90 library
prints a wide variety of simulation parameters to stdout prints a decorative summary of disentanglement/mlwf/plot timings perform disentanglement provides an MPI k-point distribution for codes that don't have one get wannier centers open a file and get the corresponding unit number get a fortran unit number corresponding to standard error get a fortran unit number corresponding to standard output get projection info (after interpreting projector specification strings) get spreads get k' indexes for finite-difference scheme get number of b-vectors (finite-difference points) get g offsets of k' number of excluded bands, for sizing array arg of w90_get_excl_bands list of indices of excluded bands (which may be possibly non-contiguous) optionally read additional input variables from .win file act upon (interpret & setup) options specified by set_option interface performs plot functions transform overlaps and initial projections setup MPI communicator in parallel case set value of Bohr/Angstrom conversion set (pointer to) eigenvalues set (pointer to) m (potentially MPI decomposed by k-points) specify options to the library; set_option is overloaded to accept arguments of various types set (pointer to) u matrix (nw,nw) set (pointer to) optimised (disentangled) u matrix (nb,nb) perform transport functions perform wannierisation
Used by
Interfaces
public interface w90_set_option
-
public subroutine w90_set_option_logical(common_data, keyword, boolarg)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword logical, intent(in) :: boolarg -
public subroutine w90_set_option_text(common_data, keyword, text)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword character(len=*), intent(in) :: text -
public subroutine w90_set_option_int(common_data, keyword, ival)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword integer, intent(in) :: ival -
public subroutine w90_set_option_i1d(common_data, keyword, arr)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword integer, intent(in) :: arr(:) -
public subroutine w90_set_option_i2d(common_data, keyword, arr)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword integer, intent(in) :: arr(:,:) -
public subroutine w90_set_option_r1d(common_data, keyword, arr)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword real(kind=dp), intent(in) :: arr(:) -
public subroutine w90_set_option_r2d(common_data, keyword, arr)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword real(kind=dp), intent(in) :: arr(:,:) -
public subroutine w90_set_option_c2d(common_data, keyword, arr)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword character(len=*), intent(in) :: arr(:) -
public subroutine w90_set_option_real(common_data, keyword, rval)
Arguments
Type Intent Optional Attributes Name type(lib_common_type), intent(inout) :: common_data character(len=*), intent(in) :: keyword real(kind=dp), intent(in) :: rval
Derived Types
type, public :: lib_common_type
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=50), | public | :: | seedname |
base name for reading/writing of files |
|||
| complex(kind=dp), | public, | allocatable | :: | ham_k(:,:,:) |
KS Hamiltonian, takes size (number of WF, number of WF, number of k-points) |
||
| complex(kind=dp), | public, | allocatable | :: | ham_r(:,:,:) |
RS Hamiltonian, takes size (number of WF, number of WF, number of RS-points) |
||
| complex(kind=dp), | public, | pointer | :: | a_matrix(:,:,:) | => | null() |
pointer to matrix "a" (projections), dimensioned (number of bands, number WF, number of k-points) |
| complex(kind=dp), | public, | pointer | :: | m_matrix_local(:,:,:,:) | => | null() |
pointer to rank local part of "m", dimensioned (number of bands, number of bands, FD neighbours, number of k-points on this rank) |
| complex(kind=dp), | public, | pointer | :: | u_matrix(:,:,:) | => | null() |
pointer to matrix "u", dimensionsed (number of WF, number of WF, number of k-points) |
| complex(kind=dp), | public, | pointer | :: | u_matrix_opt(:,:,:) | => | null() |
pointer to matrix "u_matrix_opt", dimensioned (number of bands, number of WF, number of k-points) |
| real(kind=dp), | public, | pointer | :: | eigval(:,:) | => | null() |
pointer to eigenvalue array dimensioned (number of bands, number of k-points) |
| integer, | public, | allocatable | :: | dist_kpoints(:) |
distribution of k-points; dist_kpoints(i) = rank operating on k-point i |
||
| integer, | public, | allocatable | :: | exclude_bands(:) |
index of bands to exclude from the calculation: passed to DFT code to define space for overlaps, projections, etc |
||
| integer, | public, | allocatable | :: | irvec(:,:) | |||
| integer, | public, | allocatable | :: | ndegen(:) | |||
| integer, | public, | allocatable | :: | shift_vec(:,:) | |||
| integer, | public | :: | mp_grid(3) |
Dimensions of the Monkhorst-Pack grid |
|||
| integer, | public | :: | nrpts |
Dimensions of the RS grid |
|||
| integer, | public | :: | num_bands |
Number of bands (greater or equal to number of WFs) |
|||
| integer, | public | :: | num_kpts |
Total number of k-points |
|||
| integer, | public | :: | num_proj | = | 0 |
Number of projectors defined |
|
| integer, | public | :: | num_wann |
Number of WFs |
|||
| integer, | public | :: | optimisation | = | 3 |
Algorithm control (affects memory use/speed) |
|
| integer, | public | :: | rpt_origin | ||||
| logical, | public | :: | calc_only_A | = | .false. | ||
| logical, | public | :: | gamma_only | = | .false. |
Select gamma_only branch of some algorithms |
|
| logical, | public | :: | have_disentangled | = | .false. |
Flag that disentanglment has been performed |
|
| logical, | public | :: | lhasproj | = | .false. |
Flag that projectors are defined |
|
| logical, | public | :: | lsitesymmetry | = | .false. |
Flag that symmetry-adapted WFs are to be calculated |
|
| logical, | public | :: | use_bloch_phases | = | .false. |
Flag to bypass disentanglement |
|
| logical, | public | :: | setup_complete | = | .false. |
Internal flag to indicate completion of setup |
|
| real(kind=dp), | public, | allocatable | :: | fermi_energy_list(:) |
Array of energies around the Fermi energy |
||
| real(kind=dp), | public, | allocatable | :: | kpt_latt(:,:) |
Tabulation of k-points in crystal coordinates |
||
| real(kind=dp), | public, | allocatable | :: | wannier_centres_translated(:,:) | |||
| real(kind=dp), | public | :: | real_lattice(3,3) | ||||
| type(atom_data_type), | public | :: | atom_data | ||||
| type(band_plot_type), | public | :: | band_plot | ||||
| type(dis_control_type), | public | :: | dis_control | ||||
| type(dis_manifold_type), | public | :: | dis_manifold | ||||
| type(dis_spheres_type), | public | :: | dis_spheres | ||||
| type(fermi_surface_plot_type), | public | :: | fermi_surface_data | ||||
| type(ham_logical_type), | public | :: | ham_logical | ||||
| type(kmesh_info_type), | public | :: | kmesh_info | ||||
| type(kmesh_input_type), | public | :: | kmesh_input | ||||
| type(kpoint_path_type), | public | :: | kpoint_path | ||||
| type(output_file_type), | public | :: | output_file | ||||
| type(print_output_type), | public | :: | print_output | ||||
| type(proj_type), | public, | allocatable | :: | proj(:) | |||
| type(proj_type), | public, | allocatable | :: | proj_input(:) | |||
| type(real_space_ham_type), | public | :: | real_space_ham | ||||
| type(select_projection_type), | public | :: | select_proj | ||||
| type(settings_type), | public | :: | settings |
container for input file (.win) data and options set via library interface |
|||
| type(sitesym_type), | public | :: | sitesym | ||||
| type(timer_list_type), | public | :: | timer | ||||
| type(transport_type), | public | :: | tran | ||||
| type(w90_calculation_type), | public | :: | w90_calculation | ||||
| type(w90_comm_type), | public | :: | comm | ||||
| type(w90_physical_constants_type), | public | :: | physics | ||||
| type(w90_system_type), | public | :: | w90_system | ||||
| type(wann_control_type), | public | :: | wann_control | ||||
| type(wannier_data_type), | public | :: | wannier_data | ||||
| type(wannier_plot_type), | public | :: | wann_plot | ||||
| type(wann_omega_type), | public | :: | omega | ||||
| type(wann_omega_type), | public | :: | wann_omega | ||||
| type(ws_region_type), | public | :: | ws_region | ||||
| type(wvfn_read_type), | public | :: | wvfn_read |
Subroutines
public subroutine w90_get_fortran_stdout(istdout)
fortran unit number for stdout
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(out) | :: | istdout |
public subroutine w90_get_fortran_stderr(istdout)
fortran unit number for stderr
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(out) | :: | istdout |
public subroutine w90_get_fortran_file(output, name)
open a (formatted) file and return the corresponding fortran unit number
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(out) | :: | output | |||
| character(len=*), | intent(in) | :: | name |
public subroutine w90_input_setopt(common_data, seedname, istdout, istderr, ierr)
mechanism to act upon options supplied to the library input is parsed and interpreted (any errors are identified) and the library data structure (variable common_data) is populated ready for use
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data |
instance of library data object, modified here |
||
| character(len=*), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_input_reader(common_data, istdout, istderr, ierr)
mechanism to act upon tokens read from the input ".win" file input is parsed and interpreted (any errors are identified) and the library data structure (variable common_data), already setup by w90_input_setopt, is modified
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_disentangle(common_data, istdout, istderr, ierr)
perform disentanglement; assumes library data object is already setup after w90_input_setopt() call no effect if number of bands == number of WF
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_project_overlap(common_data, istdout, istderr, ierr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_wannierise(common_data, istdout, istderr, ierr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_plot(common_data, istdout, istderr, ierr)
performs a variety of plotting functions
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_transport(common_data, istdout, istderr, ierr)
performs a variety of transport calculations
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_set_m_local(common_data, m_matrix_local)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| complex(kind=dp), | intent(inout), | target | :: | m_matrix_local(:,:,:,:) |
public subroutine w90_set_u_matrix(common_data, u_matrix)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| complex(kind=dp), | intent(inout), | target | :: | u_matrix(:,:,:) |
public subroutine w90_set_u_opt(common_data, u_matrix_opt)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| complex(kind=dp), | intent(inout), | target | :: | u_matrix_opt(:,:,:) |
public subroutine w90_set_eigval(common_data, eigval)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| real(kind=dp), | intent(in), | target | :: | eigval(:,:) |
public subroutine w90_set_constant_bohr_to_ang(common_data, bohr_to_angstrom)
used to set the bohr_to_angstrom value as used in the SCF code
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| real(kind=dp), | intent(in) | :: | bohr_to_angstrom |
public subroutine w90_create_kmesh(common_data, istdout, istderr, ierr)
causes w90 to calculate finite difference neighbour lists
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_get_nn(common_data, nn, istdout, istderr, ierr)
probe w90 library for number of finite difference k-point neighbours setup k-mesh (b vectors) if not already done (sets setup_complete)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data |
library data object |
||
| integer, | intent(out) | :: | nn |
nn is the number of neighbours in F.D. scheme |
||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
nn is the number of neighbours in F.D. scheme |
public subroutine w90_get_nnkp(common_data, nnkp, istdout, istderr, ierr)
probe w90 library for finite difference k-point neighbour indices setup k-mesh (b vectors) if not already done (sets setup_complete)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data |
library data object |
||
| integer, | intent(out) | :: | nnkp(:,:) |
nnkp must be dimensioned (n_neighbours, n_fbz) |
||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
nnkp must be dimensioned (n_neighbours, n_fbz) |
public subroutine w90_get_gkpb(common_data, gkpb, istdout, istderr, ierr)
probe w90 library for the triple of reciprocal lattice translations determining phase in k'= k+b setup k-mesh (b vectors) if not already done (sets setup_complete)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data |
library data object |
||
| integer, | intent(out) | :: | gkpb(:,:,:) |
gkpb must be dimensioned (3,nk,nnb) |
||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
gkpb must be dimensioned (3,nk,nnb) |
public subroutine w90_get_centres(common_data, centres)
probes w90 library for (current) wannier centres
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in) | :: | common_data |
library data object |
||
| real(kind=dp), | intent(out) | :: | centres(:,:) |
must be allocated with size >= n_wannier |
public subroutine w90_get_spreads(common_data, spreads)
probes w90 library for (current) wannier spreads
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in) | :: | common_data |
library data object |
||
| real(kind=dp), | intent(out) | :: | spreads(:) |
must be allocated with size >= n_wannier |
public subroutine w90_get_num_excl_bands(common_data, num_excl_bands)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in) | :: | common_data |
library data object |
||
| integer, | intent(out) | :: | num_excl_bands |
number of excluded bands, for sizing array arg of w90_get_excl_bands |
public subroutine w90_get_excl_bands(common_data, excl_bands, istdout, istderr, ierr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in) | :: | common_data |
library data object |
||
| integer, | intent(inout), | allocatable | :: | excl_bands(:) | ||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
must be allocated with size >= num_excl_bands |
public subroutine w90_get_proj(common_data, n, site, l, m, s, rad, x, z, sqa, zona, istdout, istderr, ierr)
probes library data object and returns arrays describing a list of projections projectors defined either in .win file or passed (using same syntax) through w90_setopt array arguments assumed allocated at call array arguments must have length >= number of projectors (checked here)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in), | target | :: | common_data |
library data object |
|
| integer, | intent(inout) | :: | n |
number of projectors, angular, orbital and spin numbers |
||
| real(kind=dp), | intent(inout) | :: | site(:,:) |
projector origin (kind, site of kind) |
||
| integer, | intent(inout) | :: | l(:) |
number of projectors, angular, orbital and spin numbers |
||
| integer, | intent(inout) | :: | m(:) |
number of projectors, angular, orbital and spin numbers |
||
| integer, | intent(inout) | :: | s(:) |
number of projectors, angular, orbital and spin numbers |
||
| integer, | intent(inout) | :: | rad(:) |
radial function defining projector |
||
| real(kind=dp), | intent(inout) | :: | x(:,:) |
spin quantisation axis, z- an x-axes |
||
| real(kind=dp), | intent(inout) | :: | z(:,:) |
spin quantisation axis, z- an x-axes |
||
| real(kind=dp), | intent(inout) | :: | sqa(:,:) |
spin quantisation axis, z- an x-axes |
||
| real(kind=dp), | intent(inout) | :: | zona(:) |
spin quantisation axis, z- an x-axes |
||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
ierr returned > 0 in case of error |
public subroutine w90_set_comm(common_data, comm)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | comm |
public subroutine w90_print_info(common_data, istdout, istderr, ierr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout | |||
| integer, | intent(in) | :: | istderr | |||
| integer, | intent(out) | :: | ierr |
public subroutine w90_print_timings(common_data, istdout)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| integer, | intent(in) | :: | istdout |
public subroutine w90_set_option_text(common_data, keyword, text)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| character(len=*), | intent(in) | :: | text |
public subroutine w90_set_option_logical(common_data, keyword, boolarg)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| logical, | intent(in) | :: | boolarg |
public subroutine w90_set_option_i1d(common_data, keyword, arr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| integer, | intent(in) | :: | arr(:) |
public subroutine w90_set_option_i2d(common_data, keyword, arr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| integer, | intent(in) | :: | arr(:,:) |
public subroutine w90_set_option_int(common_data, keyword, ival)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| integer, | intent(in) | :: | ival |
public subroutine w90_set_option_r1d(common_data, keyword, arr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| real(kind=dp), | intent(in) | :: | arr(:) |
public subroutine w90_set_option_r2d(common_data, keyword, arr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| real(kind=dp), | intent(in) | :: | arr(:,:) |
public subroutine w90_set_option_c2d(common_data, keyword, arr)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| character(len=*), | intent(in) | :: | arr(:) |
public subroutine w90_set_option_real(common_data, keyword, rval)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data | |||
| character(len=*), | intent(in) | :: | keyword | |||
| real(kind=dp), | intent(in) | :: | rval |
public subroutine w90_distribute_kpts(common_data, num_kpts, mpi_size, dist_k, istdout, istderr, ierr)
provide a distribution of num_kpts k-points across mpi_size MPI ranks
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(in) | :: | common_data |
library object: only the communicator type is referenced |
||
| integer, | intent(in) | :: | num_kpts |
number of k-points |
||
| integer, | intent(in) | :: | mpi_size |
number of ranks in MPI communicator |
||
| integer, | intent(inout), | allocatable | :: | dist_k(:) |
already allocated array assigned here such that dist_k(i) = rank handling kpt i size and allocation status are tested |
|
| integer, | intent(in) | :: | istdout |
destination for error messages |
||
| integer, | intent(in) | :: | istderr |
destination for error messages |
||
| integer, | intent(out) | :: | ierr |
return code, nonzero in case of error |
public subroutine w90_free(common_data)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(lib_common_type), | intent(inout) | :: | common_data |