Procedures

ProcedureLocationProcedure TypeDescription
berry_get_imf_klistw90_berrySubroutine

Calculates the Berry curvature traced over the occupied states, -2Im[f(k)] [Eq.33 CTVR06, Eq.6 LVTS12] for a list of Fermi energies, and stores it in axial-vector form

berry_get_imfgh_klistw90_berrySubroutine

Calculates the three quantities needed for the orbital magnetization:

berry_get_kubo_kw90_berrySubroutine

Contribution from point k to the complex interband optical conductivity, separated into Hermitian (H) and anti-Hermitian (AH) parts. Also returns the joint density of states

berry_mainw90_berrySubroutine

Computes the following quantities:
(i) Anomalous Hall conductivity (from Berry curvature)
(ii) Complex optical conductivity (Kubo-Greenwood) & JDOS (iii) Orbital magnetization

boltzwann_mainw90_boltzwannSubroutine

This is the main routine of the BoltzWann module. It calculates the transport coefficients using the Boltzmann transport equation.

calcTDFandDOSw90_boltzwannSubroutine

This routine calculates the Transport Distribution Function $$\sigma_{ij}(\epsilon)$$ (TDF) in units of 1/hbar^2 * eV*fs/angstrom, and possibly the DOS.

check_and_sort_similar_centresw90_transportSubroutine
clean_ws_translatew90_ws_distanceSubroutine
comms_allreducew90_commsInterface
comms_allreduce_cmplxw90_commsSubroutine

Reduce complex data to all nodes

comms_allreduce_realw90_commsSubroutine

Reduce real data to all nodes

comms_array_splitw90_commsSubroutine

Given an array of size numpoints, we want to split on num_nodes nodes. This function returns two arrays: count and displs.

comms_barrierw90_commsSubroutine

A barrier to synchronise all nodes

comms_bcastw90_commsInterface
comms_bcast_charw90_commsSubroutine

Send character array from root node to all nodes

comms_bcast_cmplxw90_commsSubroutine

Send character array from root node to all nodes

comms_bcast_intw90_commsSubroutine

Send integar array from root node to all nodes

comms_bcast_logicalw90_commsSubroutine

Send logical array from root node to all nodes

comms_bcast_realw90_commsSubroutine

Send real array from root node to all nodes

comms_endw90_commsSubroutine

Called to finalise the comms

comms_gathervw90_commsInterface
comms_gatherv_realw90_commsSubroutine

Gather real data to root node

comms_recvw90_commsInterface
comms_recv_charw90_commsSubroutine

Receive character array from specified node

comms_recv_cmplxw90_commsSubroutine

Receive complex array from specified node

comms_recv_intw90_commsSubroutine

Receive integer array from specified node

comms_recv_logicalw90_commsSubroutine

Receive logical array from specified node

comms_recv_realw90_commsSubroutine

Receive real array from specified node

comms_reducew90_commsInterface
comms_reduce_cmplxw90_commsSubroutine

Reduce complex data to root node

comms_reduce_intw90_commsSubroutine

Reduce integer data to root node

comms_reduce_realw90_commsSubroutine

Reduce real data to root node

comms_scattervw90_commsInterface
comms_scatterv_int_1w90_commsSubroutine

Scatter integer data from root node (array of rank 1)

comms_scatterv_int_2w90_commsSubroutine

Scatter integer data from root node (array of rank 2)

comms_scatterv_int_3w90_commsSubroutine

Scatter integer data from root node (array of rank 3)

comms_scatterv_realw90_commsSubroutine

Scatter data from root node

comms_sendw90_commsInterface
comms_send_charw90_commsSubroutine

Send character array to specified node

comms_send_cmplxw90_commsSubroutine

Send complex array to specified node

comms_send_intw90_commsSubroutine

Send integer array to specified node

comms_send_logicalw90_commsSubroutine

Send logical array to specified node

comms_send_realw90_commsSubroutine

Send real array to specified node

comms_setupw90_commsSubroutine

Set up communications

conv_get_seednamew90_convSubroutine

Set the seedname from the command line

conv_read_chkptw90_convSubroutine

Read formatted checkpoint file

conv_read_chkpt_fmtw90_convSubroutine

Read formatted checkpoint file

conv_write_chkptw90_convSubroutine

Write formatted checkpoint file

conv_write_chkpt_fmtw90_convSubroutine

Write formatted checkpoint file

dis_extractw90_disentangleSubroutine

Extracts an num_wann-dimensional subspace at each k by minimizing Omega_I

dis_extract_gammaw90_disentangleSubroutine

Extracts an num_wann-dimensional subspace at each k by minimizing Omega_I (Gamma point version)

dis_mainw90_disentangleSubroutine

Main disentanglement routine

dis_proj_frozw90_disentangleSubroutine

COMPUTES THE LEADING EIGENVECTORS OF Q_froz . P_s . Q_froz, WHERE P_s PROJECTOR OPERATOR ONTO THE SUBSPACE S OF THE PROJECTED GAUSSIANS, P_f THE PROJECTOR ONTO THE FROZEN STATES, AND Q_froz = 1 - P_froz, ALL EXP IN THE BASIS OF THE BLOCH EIGENSTATES INSIDE THE OUTER ENERGY WINDOW (See Eq. (27) in Sec. III.G of SMV)

dis_projectw90_disentangleSubroutine

Construct projections for the start of the disentanglement routine

dis_windowsw90_disentangleSubroutine

This subroutine selects the states that are inside the outer window (ie, the energy window out of which we fish out the optimally-connected subspace) and those that are inside the inner window (that make up the frozen manifold, and are straightfowardly included as they are). This, in practice, amounts to slimming down the original num_wann x num_wann overlap matrices, removing rows and columns that belong to u_nks that have been excluded forever, and marking (indexing) the rows and columns that correspond to frozen states.

dos_get_kw90_dosSubroutine

This subroutine calculates the contribution to the DOS of a single k point

dos_get_levelspacingw90_dosSubroutine

This subroutine calculates the level spacing, i.e. how much the level changes near a given point of the interpolation mesh

dos_mainw90_dosSubroutine

Computes the electronic density of states. Can resolve into up-spin and down-spin parts, project onto selected Wannier orbitals, and use adaptive broadening, as in PRB 75, 195121 (2007) [YWVS07].

fourier_q_to_Rw90_get_operSubroutine

Fourier transforms Wannier-gauge representation of a given operator O from q-space to R-space:

gauss_freqw90_utilityFunction

gauss_freq(x) = (1+erf(x/sqrt(2)))/2 = erfc(-x/sqrt(2))/2 - See comments in erf

geninterp_mainw90_geninterpSubroutine

This routine prints the band energies (and possibly the band derivatives)

get_AA_Rw90_get_operSubroutine

AA_a(R) = <0|r_a|R> is the Fourier transform of the Berrry connection AA_a(k) = i (a=x,y,z)

get_BB_Rw90_get_operSubroutine

BB_a(R)=<0n|H(r-R)|Rm> is the Fourier transform of BB_a(k) = i (a=x,y,z)

get_CC_Rw90_get_operSubroutine

CC_ab(R) = <0|r_a.H.(r-R)_b|R> is the Fourier transform of CC_ab(k) = (a,b=x,y,z)

get_FF_Rw90_get_operSubroutine

FF_ab(R) = <0|r_a.(r-R)_b|R> is the Fourier transform of FF_ab(k) = (a=alpha,b=beta)

get_HH_Rw90_get_operSubroutine

computes <0n|H|Rm>, in eV (pwscf uses Ry, but pw2wannier90 converts to eV)

get_module_kmeshw90_parametersSubroutine

This function reads and sets the interpolation mesh variables needed by a given module

get_smearing_indexw90_parametersFunction

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

get_SS_Rw90_get_operSubroutine

Wannier representation of the Pauli matrices: <0n|sigma_a|Rm> (a=x,y,z)

get_win_minw90_get_operSubroutine

Find the lower bound (band index) of the outer energy window at the specified k-point

groupw90_transportSubroutine
hamiltonian_deallocw90_hamiltonianSubroutine

Deallocate module data

hamiltonian_get_hrw90_hamiltonianSubroutine

Calculate the Hamiltonian in the WF basis

hamiltonian_setupw90_hamiltonianSubroutine

Allocate arrays and setup data

hamiltonian_wigner_seitzw90_hamiltonianSubroutine

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

hamiltonian_write_hrw90_hamiltonianSubroutine

Write the Hamiltonian in the WF basis

hamiltonian_write_rmnw90_hamiltonianSubroutine

Write out the matrix elements of r

hamiltonian_write_tbw90_hamiltonianSubroutine

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>

internal_maxlocw90_kmeshFunction

A reproducible maxloc function so b-vectors come in the same order each time

internal_set_kmeshw90_parametersSubroutine

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.

internal_write_headerw90_geninterpSubroutine

Writes a header for the output file(s).

io_datew90_ioSubroutine

Returns two strings containing the date and the time in human-readable format. Uses a standard f90 call.

io_errorw90_ioSubroutine

Abort the code giving an error message

io_file_unitw90_ioFunction

Returns an unused unit number so we can later open a file on that unit.

io_get_seednamew90_ioSubroutine

Get the seedname from the commandline

io_print_timingsw90_ioSubroutine

Output timing information to stdout

io_stopwatchw90_ioSubroutine

Stopwatch to time parts of the code

io_timew90_ioFunction

Returns elapsed CPU time in seconds since its first call. Uses standard f90 call

k_pathw90_kpathSubroutine

Main routine

k_slicew90_ksliceSubroutine

Main routine

kmesh_deallocw90_kmeshSubroutine

Release memory from the kmesh module

kmesh_getw90_kmeshSubroutine

Main routine to calculate the b-vectors

kmesh_get_bvectorsw90_kmeshSubroutine

Returns the b-vectors for a given shell and kpoint.

kmesh_shell_automaticw90_kmeshSubroutine

Find the correct set of shells to satisfy B1
The stratagy is:
1) Take the bvectors from the next shell
2) Reject them if they are parallel to exisiting b vectors
3) Test to see if we satisfy B1, if not add another shell and repeat

kmesh_shell_fixedw90_kmeshSubroutine

Find the B1 weights for a set of shells specified by the user

kmesh_shell_from_filew90_kmeshSubroutine

Find the B1 weights for a set of b-vectors given in a file. This routine is only activated via a devel_flag and is not intended for regular use.

kmesh_spacing_meshw90_postw90_commonFunction

Same as kmesh_spacing_singleinteger, but for a kmesh with three different mesh samplings along the three directions

kmesh_spacing_singleintegerw90_postw90_commonFunction

Set up the value of the interpolation mesh spacing, needed for adaptive smearing [see Eqs. (34-35) YWVS07]. Choose it as the largest of the three Delta_k's for each of the primitive translations b1, b2, and b3

kmesh_supercell_sortw90_kmeshSubroutine

We look for kpoint neighbours in a large supercell of reciprocal unit cells. Done sequentially this is very slow.
Here we order the cells by the distance from the origin. Doing the search in this order gives a dramatic speed up

kmesh_writew90_kmeshSubroutine

Writes nnkp file (list of overlaps needed)

master_sort_and_groupw90_transportSubroutine
MinusFermiDerivativew90_boltzwannFunction

This function calculates -dn(E)/dE, where n(E) is the Fermi distribution function.

my_ICOPYcomms.F90Subroutine
orthogonalize_uw90_sitesymSubroutine
overlap_deallocw90_overlapSubroutine

Dellocate memory

overlap_projectw90_overlapSubroutine

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

overlap_project_gammaw90_overlapSubroutine

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 Gamma specific version

overlap_readw90_overlapSubroutine

Allocate and read the Mmn and Amn from files

overlap_rotatew90_overlapSubroutine

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

param_deallocw90_parametersSubroutine

release memory from allocated parameters

param_get_atomsw90_parametersSubroutine

Fills the atom data block

param_get_block_lengthw90_parametersSubroutine

Finds the length of the data block

param_get_keywordw90_parametersSubroutine

Finds the value of the required keyword.

param_get_keyword_blockw90_parametersSubroutine

Finds the values of the required data block

param_get_keyword_kpathw90_parametersSubroutine

Fills the kpath data block

param_get_keyword_vectorw90_parametersSubroutine

Finds the values of the required keyword vector

param_get_projectionsw90_parametersSubroutine

Fills the projection data block

param_get_range_vectorw90_parametersSubroutine

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

param_get_smearing_typew90_parametersFunction

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

param_get_vector_lengthw90_parametersSubroutine

Returns the length of a keyword vector

param_in_filew90_parametersSubroutine

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

param_lib_set_atomsw90_parametersSubroutine

Fills the atom data block during a library call

param_memory_estimatew90_parametersSubroutine

Estimate how much memory we will allocate

param_postw90_writew90_parametersSubroutine

write postw90 parameters to stdout

param_readw90_parametersSubroutine

Read parameters and calculate derived values

param_read_chkptw90_parametersSubroutine

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

param_uppercasew90_parametersSubroutine

Convert a few things to uppercase to look nice in the output

param_writew90_parametersSubroutine

write wannier90 parameters to stdout

param_write_chkptw90_parametersSubroutine

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

param_write_headerw90_parametersSubroutine

Write a suitable header for the calculation - version authors etc

plot_fermi_surfacew90_plotSubroutine

Prepares a Xcrysden bxsf file to view the fermi surface

plot_interpolate_bandsw90_plotSubroutine

Plots the interpolated band structure

plot_mainw90_plotSubroutine

Main plotting routine

plot_u_matricesw90_plotSubroutine

Plot u_matrix and u_matrix_opt to textfiles in readable format

plot_wannierw90_plotSubroutine

Plot the WF in Xcrysden format based on code written by Michel Posternak

print_usagew90_convSubroutine

Writes the usage of the program to stdout

pw90common_fourier_R_to_kw90_postw90_commonSubroutine

For alpha=0:
O_ij(R) --> O_ij(k) = sum_R e^{+ik.R}*O_ij(R)

pw90common_fourier_R_to_k_neww90_postw90_commonSubroutine

For OO: $$O_{ij}(k) = \sum_R e^{+ik.R}.O_{ij}(R)$$ For $$OO_{dx,dy,dz}$$: $$\sum_R [i.R_{dx,dy,dz}.e^{+ik.R}.O_{ij}(R)]$$ where R_{x,y,z} are the Cartesian components of R

pw90common_fourier_R_to_k_vecw90_postw90_commonSubroutine

For OO_true (true vector):
$${\vec O}_{ij}(k) = \sum_R e^{+ik.R} {\vec O}_{ij}(R)$$

pw90common_get_occw90_postw90_commonSubroutine

Compute the electronic occupancy

pw90common_kmesh_spacingw90_postw90_commonInterface
pw90common_wanint_data_distw90_postw90_commonSubroutine

Distribute the um and chk files

pw90common_wanint_get_kpoint_filew90_postw90_commonSubroutine

read kpoints from kpoint.dat and distribute

pw90common_wanint_param_distw90_postw90_commonSubroutine

distribute the parameters across processors
NOTE: we only send the ones postw90 uses, not all in w90

pw90common_wanint_setupw90_postw90_commonSubroutine

Setup data ready for interpolation

qe_erfw90_utilityFunction

Error function - computed from the rational approximations of W. J. Cody, Math. Comp. 22 (1969), pages 631-637.

qe_erfcw90_utilityFunction

erfc(x) = 1-erf(x) - See comments in erf

R_wz_scw90_ws_distanceFunction

puts R_in in the Wigner-Seitz cell centered around R0

R_wz_sc_equivw90_ws_distanceSubroutine

Find the list list of R_out that differ from R_in by a lattice vector and are equally distant from R0 (i.e. that are on the edges of the WS cell centered on R0)

script_commonw90_ksliceSubroutine
script_fermi_linesw90_ksliceSubroutine
sitesym_deallocw90_sitesymSubroutine
sitesym_dis_extract_symmetryw90_sitesymSubroutine
sitesym_readw90_sitesymSubroutine
sitesym_replace_d_matrix_bandw90_sitesymSubroutine
sitesym_slim_d_matrix_bandw90_sitesymSubroutine
sitesym_symmetrize_gradientw90_sitesymSubroutine
sitesym_symmetrize_rotationw90_sitesymSubroutine
sitesym_symmetrize_u_matrixw90_sitesymSubroutine
sitesym_symmetrize_zmatrixw90_sitesymSubroutine
sortw90_transportSubroutine
spin_get_momentw90_spinSubroutine

Computes the spin magnetic moment by Wannier interpolation

spin_get_moment_kw90_spinSubroutine

Computes the spin magnetic moment by Wannier interpolation at the specified k-point

spin_get_nkw90_spinSubroutine

Computes (m=1,...,num_wann) where S.n = n_x.S_x + n_y.S_y + n_z.Z_z

symmetrize_ukirrw90_sitesymSubroutine
TDF_kptw90_boltzwannSubroutine

This subroutine calculates the contribution to the TDF of a single k point

tran_bulkw90_transportSubroutine
tran_cut_hr_one_dimw90_transportSubroutine
tran_deallocw90_transportSubroutine

Dellocate module data

tran_find_integral_signaturesw90_transportSubroutine
tran_get_htw90_transportSubroutine
tran_greenw90_transportSubroutine
tran_lcrw90_transportSubroutine
tran_lcr_2c2_build_hamw90_transportSubroutine
tran_lcr_2c2_sortw90_transportSubroutine
tran_mainw90_transportSubroutine

Main transport subroutine

tran_parity_enforcew90_transportSubroutine
tran_read_htCw90_transportSubroutine
tran_read_htXw90_transportSubroutine
tran_read_htXYw90_transportSubroutine
tran_reduce_hrw90_transportSubroutine
tran_transferw90_transportSubroutine
tran_write_xyzw90_transportSubroutine
utility_cart_to_fracw90_utilitySubroutine

Convert from Cartesian to fractional coordinates

utility_commutator_diagw90_utilityFunction

Computes diagonal elements of [mat1,mat2]=mat1.mat2-mat2.mat1

utility_comparw90_utilitySubroutine

Compares two vectors

utility_diagonalizew90_utilitySubroutine

Diagonalize the dim x dim hermitian matrix 'mat' and return the eigenvalues 'eig' and the unitary rotation 'rot'

utility_frac_to_cartw90_utilitySubroutine

Convert from fractional to Cartesian coordinates

utility_im_trw90_utilityFunction

Imaginary part of the trace

utility_inv2w90_utilitySubroutine

Return in b the adjoint of the 2x2 matrix a, together with the determinant of a.
The inverse is defined as the adjoind divided by the determinant, so that inverse(a) = b/det

utility_inv3w90_utilitySubroutine

Return in b the adjoint of the 3x3 matrix a, and its
determinant.
The inverse is defined as the adjoind divided by the determinant, so that inverse(a) = b/det

utility_lowercasew90_utilityFunction

Takes a string and converts to lowercase characters

utility_matmul_diagw90_utilityFunction

Computes the diagonal elements of the matrix mat1.mat2

utility_metricw90_utilitySubroutine

Calculate the real and reciprical space metrics

utility_re_trw90_utilityFunction

Real part of the trace

utility_recip_latticew90_utilitySubroutine

Calculates the reciprical lattice vectors and the cell volume

utility_rotatew90_utilityFunction

Rotates the dim x dim matrix 'mat' according to (rot)^dagger.mat.rot, where 'rot' is a unitary matrix

utility_rotate_diagw90_utilityFunction

Rotates the dim x dim matrix 'mat' according to (rot)^dagger.mat.rot, where 'rot' is a unitary matrix. Computes only the diagonal elements of rotated matrix.

utility_string_to_coordw90_utilitySubroutine

Takes a string in the form 0.0,1.0,0.5 and returns an array of the real num

utility_stripw90_utilityFunction

Strips string of all blank spaces

utility_translate_homew90_utilitySubroutine

Translate a vector to the home unit cell

utility_w0gaussw90_utilityFunction

the derivative of utility_wgauss: an approximation to the delta function

utility_wgaussw90_utilityFunction

this function computes the approximate theta function for the given order n, at the point x.

utility_zgemmw90_utilitySubroutine

Return matrix product of complex n x n matrices a and b:

wann_calc_projectionw90_wannieriseSubroutine
wann_check_unitarityw90_wannieriseSubroutine
wann_domegaw90_wannieriseSubroutine
wann_mainw90_wannieriseSubroutine

Calculate the Unitary Rotations to give Maximally Localised Wannier Functions

wann_main_gammaw90_wannieriseSubroutine
wann_omegaw90_wannieriseSubroutine

Calculate the Wannier Function spread

wann_omega_gammaw90_wannieriseSubroutine
wann_phasesw90_wannieriseSubroutine

Uses guiding centres to pick phases which give a consistent choice of branch cut for the spread definction

wann_spread_copyw90_wannieriseSubroutine
wann_svd_omega_iw90_wannieriseSubroutine
wann_write_r2mnw90_wannieriseSubroutine
wann_write_vdw_dataw90_wannieriseSubroutine
wann_write_xyzw90_wannieriseSubroutine
wannier_runwannier_lib.F90Subroutine
wannier_setupwannier_lib.F90Subroutine
wham_get_D_hw90_wan_hamSubroutine

Compute D^H_a=UU^dag.del_a UU (a=x,y,z) using Eq.(24) of WYSV06

wham_get_D_h_aw90_wan_hamSubroutine

Compute D^H_a=UU^dag.del_a UU (a=alpha,beta), using Eq.(24) of WYSV06

wham_get_deleig_aw90_wan_hamSubroutine

Band derivatives dE/dk_a

wham_get_eig_deleigw90_wan_hamSubroutine

Given a k point, this function returns eigenvalues E and derivatives of the eigenvalues dE/dk_a, using wham_get_deleig_a

wham_get_eig_UU_HH_JJlistw90_wan_hamSubroutine

Wrapper routine used to reduce number of Fourier calls

wham_get_JJm_listw90_wan_hamSubroutine

Compute JJ^-_a (a=Cartesian index) for a list of Fermi energies

wham_get_JJp_listw90_wan_hamSubroutine

Compute JJ^+_a (a=Cartesian index) for a list of Fermi energies

wham_get_occ_mat_listw90_wan_hamSubroutine

Occupation matrix f, and g=1-f for a list of Fermi energies

wigner_seitzw90_postw90_commonSubroutine

Calculates a grid of lattice vectors r that fall inside (and eventually on the surface of) the Wigner-Seitz supercell centered on the origin of the Bravais superlattice with primitive translations mp_grid(1)a_1, mp_grid(2)a_2, and mp_grid(3)*a_3

ws_translate_distw90_ws_distanceSubroutine

The next three subroutines find the supercell translation (i.e. the translation by a integer number of supercell) That minimizes the distance between two given funtions, i and j, the first in unit cell 0, the other in unit cell R. I.e. we put WF j in the Wigner-Seitz of WF i. We also look for the number of equivalent translation, meaning that j is on the edge of the WS The results are stored in global arrays wdist_ndeg and irdist_ws

ws_write_vecw90_ws_distanceSubroutine

Write to file the lattice vectors of the superlattice to be added to R vector in seedname_hr.dat, seedname_rmn.dat, etc. in order to have the second Wannier function inside the WS cell of the first one.

call~~graph~~CallGraph proc~comms_send_cmplx comms_send_cmplx proc~hamiltonian_get_hr hamiltonian_get_hr proc~io_error io_error proc~hamiltonian_get_hr->proc~io_error proc~io_stopwatch io_stopwatch proc~hamiltonian_get_hr->proc~io_stopwatch proc~param_write_chkpt param_write_chkpt proc~io_date io_date proc~param_write_chkpt->proc~io_date proc~io_file_unit io_file_unit proc~param_write_chkpt->proc~io_file_unit proc~comms_bcast_cmplx comms_bcast_cmplx proc~param_get_atoms param_get_atoms proc~param_get_block_length param_get_block_length proc~param_get_atoms->proc~param_get_block_length proc~utility_cart_to_frac utility_cart_to_frac proc~param_get_atoms->proc~utility_cart_to_frac proc~param_get_atoms->proc~io_error proc~utility_frac_to_cart utility_frac_to_cart proc~param_get_atoms->proc~utility_frac_to_cart proc~plot_main plot_main proc~plot_main->proc~hamiltonian_get_hr proc~ws_translate_dist ws_translate_dist proc~plot_main->proc~ws_translate_dist proc~hamiltonian_write_hr hamiltonian_write_hr proc~plot_main->proc~hamiltonian_write_hr proc~hamiltonian_write_rmn hamiltonian_write_rmn proc~plot_main->proc~hamiltonian_write_rmn proc~ws_write_vec ws_write_vec proc~plot_main->proc~ws_write_vec proc~hamiltonian_write_tb hamiltonian_write_tb proc~plot_main->proc~hamiltonian_write_tb proc~hamiltonian_setup hamiltonian_setup proc~plot_main->proc~hamiltonian_setup proc~plot_main->proc~io_stopwatch proc~wann_phases wann_phases proc~utility_inv3 utility_inv3 proc~wann_phases->proc~utility_inv3 proc~wann_phases->proc~io_stopwatch proc~comms_setup comms_setup proc~wham_get_eig_deleig wham_get_eig_deleig proc~utility_diagonalize utility_diagonalize proc~wham_get_eig_deleig->proc~utility_diagonalize proc~wham_get_deleig_a wham_get_deleig_a proc~wham_get_eig_deleig->proc~wham_get_deleig_a get_hh_r get_hh_r proc~wham_get_eig_deleig->get_hh_r pw90common_fourier_r_to_k pw90common_fourier_r_to_k proc~wham_get_eig_deleig->pw90common_fourier_r_to_k proc~comms_send_real comms_send_real proc~get_module_kmesh get_module_kmesh proc~param_get_keyword param_get_keyword proc~get_module_kmesh->proc~param_get_keyword proc~internal_set_kmesh internal_set_kmesh proc~get_module_kmesh->proc~internal_set_kmesh proc~param_get_keyword_vector param_get_keyword_vector proc~get_module_kmesh->proc~param_get_keyword_vector proc~param_get_vector_length param_get_vector_length proc~get_module_kmesh->proc~param_get_vector_length proc~get_module_kmesh->proc~io_error proc~comms_recv_int comms_recv_int proc~plot_interpolate_bands plot_interpolate_bands proc~plot_interpolate_bands->proc~ws_translate_dist proc~plot_interpolate_bands->proc~io_error proc~io_time io_time proc~plot_interpolate_bands->proc~io_time proc~plot_interpolate_bands->proc~io_file_unit proc~plot_interpolate_bands->proc~io_stopwatch zhpevx zhpevx proc~plot_interpolate_bands->zhpevx proc~wann_write_xyz wann_write_xyz proc~wann_write_xyz->proc~io_date proc~wann_write_xyz->proc~io_file_unit proc~utility_translate_home utility_translate_home proc~wann_write_xyz->proc~utility_translate_home proc~r_wz_sc R_wz_sc proc~ws_translate_dist->proc~r_wz_sc proc~r_wz_sc_equiv R_wz_sc_equiv proc~ws_translate_dist->proc~r_wz_sc_equiv proc~clean_ws_translate clean_ws_translate proc~ws_translate_dist->proc~clean_ws_translate proc~ws_translate_dist->proc~utility_cart_to_frac proc~ws_translate_dist->proc~io_error proc~ws_translate_dist->proc~utility_frac_to_cart proc~wannier_setup wannier_setup proc~param_read param_read proc~wannier_setup->proc~param_read proc~param_write param_write proc~wannier_setup->proc~param_write proc~param_write_header param_write_header proc~wannier_setup->proc~param_write_header proc~kmesh_write kmesh_write proc~wannier_setup->proc~kmesh_write proc~wannier_setup->proc~io_error proc~wannier_setup->proc~io_date proc~wannier_setup->proc~io_time proc~kmesh_get kmesh_get proc~wannier_setup->proc~kmesh_get proc~wannier_setup->proc~io_file_unit proc~param_lib_set_atoms param_lib_set_atoms proc~wannier_setup->proc~param_lib_set_atoms proc~param_dealloc param_dealloc proc~wannier_setup->proc~param_dealloc proc~kmesh_dealloc kmesh_dealloc proc~wannier_setup->proc~kmesh_dealloc proc~param_get_block_length->proc~io_error proc~comms_allreduce_real comms_allreduce_real proc~tran_read_htc tran_read_htC proc~tran_read_htc->proc~io_error proc~tran_read_htc->proc~io_file_unit proc~pw90common_fourier_r_to_k pw90common_fourier_R_to_k proc~pw90common_fourier_r_to_k->proc~ws_translate_dist proc~wannier_run wannier_run proc~wannier_run->proc~param_write_chkpt proc~wannier_run->proc~plot_main proc~dis_main dis_main proc~wannier_run->proc~dis_main proc~wannier_run->proc~param_read proc~wann_main_gamma wann_main_gamma proc~wannier_run->proc~wann_main_gamma proc~wannier_run->proc~param_write proc~tran_main tran_main proc~wannier_run->proc~tran_main proc~wann_main wann_main proc~wannier_run->proc~wann_main proc~overlap_project overlap_project proc~wannier_run->proc~overlap_project proc~wannier_run->proc~io_error proc~wannier_run->proc~io_date proc~wannier_run->proc~io_time proc~wannier_run->proc~kmesh_get proc~wannier_run->proc~io_file_unit proc~wannier_run->proc~param_lib_set_atoms proc~wannier_run->proc~param_dealloc proc~wannier_run->proc~kmesh_dealloc proc~overlap_dealloc overlap_dealloc proc~wannier_run->proc~overlap_dealloc proc~hamiltonian_dealloc hamiltonian_dealloc proc~wannier_run->proc~hamiltonian_dealloc proc~io_print_timings io_print_timings proc~wannier_run->proc~io_print_timings proc~overlap_project_gamma overlap_project_gamma proc~wannier_run->proc~overlap_project_gamma proc~dos_get_levelspacing dos_get_levelspacing interface~pw90common_kmesh_spacing pw90common_kmesh_spacing proc~dos_get_levelspacing->interface~pw90common_kmesh_spacing proc~dis_extract_gamma dis_extract_gamma proc~dis_main->proc~dis_extract_gamma proc~dis_windows dis_windows proc~dis_main->proc~dis_windows proc~dis_main->proc~io_error proc~dis_proj_froz dis_proj_froz proc~dis_main->proc~dis_proj_froz proc~dis_main->proc~io_file_unit proc~sitesym_slim_d_matrix_band sitesym_slim_d_matrix_band proc~dis_main->proc~sitesym_slim_d_matrix_band proc~dis_project dis_project proc~dis_main->proc~dis_project proc~sitesym_symmetrize_u_matrix sitesym_symmetrize_u_matrix proc~dis_main->proc~sitesym_symmetrize_u_matrix proc~sitesym_replace_d_matrix_band sitesym_replace_d_matrix_band proc~dis_main->proc~sitesym_replace_d_matrix_band proc~dis_extract dis_extract proc~dis_main->proc~dis_extract proc~dis_main->proc~io_stopwatch zgemm zgemm proc~dis_main->zgemm proc~param_read_chkpt param_read_chkpt proc~param_read_chkpt->proc~io_error proc~param_read_chkpt->proc~io_file_unit proc~comms_gatherv_real comms_gatherv_real dcopy dcopy proc~comms_gatherv_real->dcopy proc~r_wz_sc->proc~utility_cart_to_frac proc~r_wz_sc->proc~utility_frac_to_cart proc~utility_zgemm utility_zgemm proc~utility_zgemm->zgemm proc~utility_recip_lattice utility_recip_lattice proc~utility_recip_lattice->proc~io_error proc~fourier_q_to_r fourier_q_to_R proc~wham_get_jjm_list wham_get_JJm_list proc~utility_rotate utility_rotate proc~wham_get_jjm_list->proc~utility_rotate proc~spin_get_nk spin_get_nk proc~spin_get_nk->proc~utility_diagonalize proc~utility_rotate_diag utility_rotate_diag proc~spin_get_nk->proc~utility_rotate_diag proc~spin_get_nk->pw90common_fourier_r_to_k ss_r ss_r proc~spin_get_nk->ss_r proc~get_smearing_index get_smearing_index proc~get_smearing_index->proc~io_error proc~get_aa_r get_AA_R proc~get_aa_r->proc~fourier_q_to_r proc~get_aa_r->proc~io_error proc~get_aa_r->proc~io_file_unit interface~comms_bcast comms_bcast proc~get_aa_r->interface~comms_bcast proc~get_aa_r->proc~io_stopwatch proc~get_win_min get_win_min proc~get_aa_r->proc~get_win_min proc~comms_send_logical comms_send_logical proc~check_and_sort_similar_centres check_and_sort_similar_centres proc~check_and_sort_similar_centres->proc~io_error proc~tran_write_xyz tran_write_xyz proc~check_and_sort_similar_centres->proc~tran_write_xyz proc~check_and_sort_similar_centres->proc~io_stopwatch proc~wann_svd_omega_i wann_svd_omega_i proc~wann_svd_omega_i->proc~io_error proc~wann_svd_omega_i->proc~io_stopwatch zgesvd zgesvd proc~wann_svd_omega_i->zgesvd proc~comms_bcast_logical comms_bcast_logical proc~comms_scatterv_int_2 comms_scatterv_int_2 proc~my_icopy my_ICOPY proc~comms_scatterv_int_2->proc~my_icopy proc~comms_barrier comms_barrier proc~minusfermiderivative MinusFermiDerivative proc~get_ff_r get_FF_R proc~get_ff_r->proc~fourier_q_to_r proc~get_ff_r->proc~io_error proc~get_ff_r->proc~io_file_unit proc~get_ff_r->interface~comms_bcast proc~get_ff_r->proc~io_stopwatch proc~get_ff_r->proc~get_win_min proc~comms_reduce_real comms_reduce_real proc~tran_parity_enforce tran_parity_enforce proc~tran_parity_enforce->proc~io_stopwatch proc~kmesh_spacing_mesh kmesh_spacing_mesh interface~pw90common_kmesh_spacing->proc~kmesh_spacing_mesh proc~kmesh_spacing_singleinteger kmesh_spacing_singleinteger interface~pw90common_kmesh_spacing->proc~kmesh_spacing_singleinteger proc~param_get_keyword->proc~io_error proc~utility_w0gauss utility_w0gauss proc~utility_w0gauss->proc~io_error proc~k_path k_path proc~k_path->proc~spin_get_nk proc~k_path->proc~utility_diagonalize proc~k_path->proc~io_error proc~k_path->proc~io_file_unit proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~k_path->proc~berry_get_imfgh_klist proc~berry_get_imf_klist berry_get_imf_klist proc~k_path->proc~berry_get_imf_klist proc~k_path->get_hh_r proc~k_path->pw90common_fourier_r_to_k get_bb_r get_bb_r proc~k_path->get_bb_r get_cc_r get_cc_r proc~k_path->get_cc_r 20 20 proc~k_path->20 proc~internal_write_header internal_write_header proc~internal_write_header->proc~io_date proc~param_in_file param_in_file proc~param_in_file->proc~io_error proc~param_in_file->proc~io_file_unit proc~utility_lowercase utility_lowercase proc~param_in_file->proc~utility_lowercase proc~sort sort proc~conv_get_seedname conv_get_seedname proc~conv_get_seedname->proc~io_error proc~print_usage print_usage proc~conv_get_seedname->proc~print_usage proc~tran_read_htx tran_read_htX proc~tran_read_htx->proc~io_error proc~tran_read_htx->proc~io_file_unit proc~wann_calc_projection wann_calc_projection proc~wann_calc_projection->proc~io_stopwatch proc~param_read->proc~param_get_atoms proc~param_read->proc~get_module_kmesh proc~param_read->proc~param_get_block_length proc~param_read->proc~utility_recip_lattice proc~param_read->proc~get_smearing_index proc~param_read->proc~param_get_keyword proc~param_read->proc~param_in_file proc~param_uppercase param_uppercase proc~param_read->proc~param_uppercase proc~param_read->proc~internal_set_kmesh proc~param_read->proc~param_get_keyword_vector proc~param_get_keyword_kpath param_get_keyword_kpath proc~param_read->proc~param_get_keyword_kpath proc~param_read->proc~param_get_vector_length proc~param_read->proc~io_error proc~param_get_keyword_block param_get_keyword_block proc~param_read->proc~param_get_keyword_block proc~param_read->proc~io_file_unit proc~param_get_range_vector param_get_range_vector proc~param_read->proc~param_get_range_vector proc~utility_metric utility_metric proc~param_read->proc~utility_metric proc~param_get_smearing_type param_get_smearing_type proc~k_slice k_slice proc~k_slice->proc~wham_get_eig_deleig proc~k_slice->proc~utility_recip_lattice proc~k_slice->proc~spin_get_nk proc~script_fermi_lines script_fermi_lines proc~k_slice->proc~script_fermi_lines proc~k_slice->proc~utility_diagonalize proc~k_slice->proc~io_error proc~script_common script_common proc~k_slice->proc~script_common proc~k_slice->proc~io_file_unit proc~k_slice->proc~berry_get_imfgh_klist proc~k_slice->proc~berry_get_imf_klist proc~k_slice->get_hh_r proc~k_slice->pw90common_fourier_r_to_k proc~k_slice->get_bb_r proc~k_slice->get_cc_r proc~comms_scatterv_int_1 comms_scatterv_int_1 proc~comms_scatterv_int_1->proc~my_icopy proc~symmetrize_ukirr symmetrize_ukirr proc~symmetrize_ukirr->proc~io_error proc~orthogonalize_u orthogonalize_u proc~symmetrize_ukirr->proc~orthogonalize_u proc~symmetrize_ukirr->zgemm proc~hamiltonian_write_hr->proc~io_error proc~hamiltonian_write_hr->proc~io_date proc~hamiltonian_write_hr->proc~io_file_unit proc~hamiltonian_write_hr->proc~io_stopwatch proc~dis_extract_gamma->proc~io_error proc~dis_extract_gamma->proc~io_time proc~dis_extract_gamma->proc~io_stopwatch proc~dis_extract_gamma->zgemm dspevx dspevx proc~dis_extract_gamma->dspevx proc~comms_bcast_char comms_bcast_char proc~comms_send_int comms_send_int proc~tran_bulk tran_bulk proc~tran_bulk->proc~tran_read_htx proc~tran_green tran_green proc~tran_bulk->proc~tran_green proc~tran_bulk->proc~io_error proc~tran_bulk->proc~io_date proc~tran_bulk->proc~io_file_unit proc~tran_transfer tran_transfer proc~tran_bulk->proc~tran_transfer proc~tran_bulk->proc~io_stopwatch proc~tran_bulk->zgemm proc~get_ss_r get_SS_R proc~get_ss_r->proc~fourier_q_to_r proc~get_ss_r->proc~io_error proc~get_ss_r->proc~io_file_unit proc~get_ss_r->interface~comms_bcast proc~get_ss_r->proc~io_stopwatch proc~get_ss_r->proc~get_win_min proc~wann_main_gamma->proc~param_write_chkpt proc~wann_main_gamma->proc~wann_phases proc~wann_main_gamma->proc~wann_write_xyz proc~wann_main_gamma->proc~utility_zgemm proc~wann_main_gamma->proc~wann_svd_omega_i proc~wann_main_gamma->proc~wann_calc_projection proc~wann_check_unitarity wann_check_unitarity proc~wann_main_gamma->proc~wann_check_unitarity proc~wann_main_gamma->proc~io_error proc~wann_main_gamma->proc~io_time proc~wann_spread_copy wann_spread_copy proc~wann_main_gamma->proc~wann_spread_copy proc~wann_main_gamma->proc~utility_frac_to_cart proc~wann_write_vdw_data wann_write_vdw_data proc~wann_main_gamma->proc~wann_write_vdw_data proc~wann_write_r2mn wann_write_r2mn proc~wann_main_gamma->proc~wann_write_r2mn proc~wann_omega_gamma wann_omega_gamma proc~wann_main_gamma->proc~wann_omega_gamma proc~wann_main_gamma->proc~io_stopwatch proc~pw90common_wanint_param_dist pw90common_wanint_param_dist proc~pw90common_wanint_param_dist->proc~io_error proc~pw90common_wanint_param_dist->interface~comms_bcast proc~sitesym_dealloc sitesym_dealloc proc~sitesym_dealloc->proc~io_error proc~pw90common_fourier_r_to_k_new pw90common_fourier_R_to_k_new proc~pw90common_fourier_r_to_k_new->proc~ws_translate_dist proc~sitesym_read sitesym_read proc~sitesym_read->proc~io_error proc~sitesym_read->proc~io_file_unit interface~comms_allreduce comms_allreduce interface~comms_allreduce->proc~comms_allreduce_real proc~comms_allreduce_cmplx comms_allreduce_cmplx interface~comms_allreduce->proc~comms_allreduce_cmplx proc~comms_end comms_end proc~r_wz_sc_equiv->proc~utility_cart_to_frac proc~r_wz_sc_equiv->proc~utility_frac_to_cart proc~param_write_header->proc~io_date proc~dis_windows->proc~io_error proc~dis_windows->proc~io_stopwatch 10 10 proc~dis_windows->10 proc~utility_compar utility_compar proc~hamiltonian_wigner_seitz hamiltonian_wigner_seitz proc~hamiltonian_wigner_seitz->proc~io_error proc~hamiltonian_wigner_seitz->proc~io_stopwatch proc~io_get_seedname io_get_seedname proc~hamiltonian_write_rmn->proc~io_error proc~hamiltonian_write_rmn->proc~io_date proc~hamiltonian_write_rmn->proc~io_file_unit proc~tran_find_integral_signatures tran_find_integral_signatures proc~tran_find_integral_signatures->proc~io_error proc~tran_find_integral_signatures->proc~io_file_unit proc~tran_find_integral_signatures->proc~io_stopwatch interface~comms_send comms_send interface~comms_send->proc~comms_send_cmplx interface~comms_send->proc~comms_send_real interface~comms_send->proc~comms_send_logical interface~comms_send->proc~comms_send_int proc~comms_send_char comms_send_char interface~comms_send->proc~comms_send_char proc~param_postw90_write param_postw90_write proc~param_postw90_write->proc~param_get_smearing_type proc~conv_write_chkpt_fmt conv_write_chkpt_fmt proc~conv_write_chkpt_fmt->proc~io_file_unit proc~tran_lcr tran_lcr proc~tran_lcr->proc~tran_read_htc proc~tran_lcr->proc~tran_read_htx proc~tran_lcr->proc~tran_green proc~tran_read_htxy tran_read_htXY proc~tran_lcr->proc~tran_read_htxy proc~tran_lcr->proc~io_error proc~tran_lcr->proc~io_date proc~tran_lcr->proc~io_file_unit proc~tran_lcr->proc~tran_transfer proc~tran_lcr->proc~io_stopwatch proc~tran_lcr->zgemm zgbsv zgbsv proc~tran_lcr->zgbsv interface~comms_recv comms_recv interface~comms_recv->proc~comms_recv_int proc~comms_recv_real comms_recv_real interface~comms_recv->proc~comms_recv_real proc~comms_recv_cmplx comms_recv_cmplx interface~comms_recv->proc~comms_recv_cmplx proc~comms_recv_char comms_recv_char interface~comms_recv->proc~comms_recv_char proc~comms_recv_logical comms_recv_logical interface~comms_recv->proc~comms_recv_logical proc~tran_main->proc~hamiltonian_get_hr proc~tran_main->proc~tran_parity_enforce proc~tran_main->proc~hamiltonian_write_hr proc~tran_main->proc~tran_bulk proc~tran_main->proc~tran_find_integral_signatures proc~tran_main->proc~tran_lcr proc~tran_reduce_hr tran_reduce_hr proc~tran_main->proc~tran_reduce_hr proc~tran_lcr_2c2_sort tran_lcr_2c2_sort proc~tran_main->proc~tran_lcr_2c2_sort proc~tran_cut_hr_one_dim tran_cut_hr_one_dim proc~tran_main->proc~tran_cut_hr_one_dim proc~tran_lcr_2c2_build_ham tran_lcr_2c2_build_ham proc~tran_main->proc~tran_lcr_2c2_build_ham proc~tran_main->proc~tran_write_xyz proc~tran_main->proc~hamiltonian_setup proc~tran_get_ht tran_get_ht proc~tran_main->proc~tran_get_ht proc~tran_main->proc~io_stopwatch proc~wann_check_unitarity->proc~io_error proc~wann_check_unitarity->proc~io_stopwatch proc~param_get_keyword_vector->proc~io_error proc~qe_erf qe_erf proc~qe_erfc qe_erfc proc~qe_erf->proc~qe_erfc proc~utility_diagonalize->proc~io_error proc~utility_diagonalize->zhpevx proc~wann_main->proc~hamiltonian_get_hr proc~wann_main->proc~param_write_chkpt proc~wann_main->proc~wann_phases proc~wann_main->proc~wann_write_xyz proc~wann_main->proc~wann_svd_omega_i proc~wann_main->proc~wann_calc_projection proc~wann_main->proc~wann_check_unitarity proc~wann_main->proc~io_error proc~wann_domega wann_domega proc~wann_main->proc~wann_domega proc~wann_main->proc~io_time proc~wann_main->proc~io_file_unit proc~wann_omega wann_omega proc~wann_main->proc~wann_omega proc~wann_main->proc~wann_spread_copy proc~wann_main->proc~utility_frac_to_cart proc~wann_main->proc~wann_write_vdw_data proc~wann_main->proc~wann_write_r2mn proc~wann_main->proc~hamiltonian_setup proc~sitesym_symmetrize_gradient sitesym_symmetrize_gradient proc~wann_main->proc~sitesym_symmetrize_gradient proc~wann_main->proc~io_stopwatch proc~get_cc_r get_CC_R proc~get_cc_r->proc~fourier_q_to_r proc~get_cc_r->proc~io_error proc~get_cc_r->proc~io_file_unit proc~get_cc_r->interface~comms_bcast proc~get_cc_r->proc~io_stopwatch proc~get_cc_r->proc~get_win_min proc~param_get_keyword_kpath->proc~io_error proc~param_get_vector_length->proc~io_error proc~tran_reduce_hr->proc~io_error proc~tran_reduce_hr->proc~io_stopwatch proc~tran_green->proc~io_error proc~tran_green->zgemm zgesv zgesv proc~tran_green->zgesv proc~plot_u_matrices plot_u_matrices proc~plot_u_matrices->proc~io_date proc~plot_u_matrices->proc~io_file_unit proc~comms_scatterv_real comms_scatterv_real proc~comms_scatterv_real->dcopy proc~dos_main dos_main proc~dos_main->proc~wham_get_eig_deleig proc~dos_main->proc~dos_get_levelspacing proc~dos_main->proc~utility_diagonalize proc~dos_main->proc~io_error proc~dos_main->proc~io_file_unit proc~dos_get_k dos_get_k proc~dos_main->proc~dos_get_k interface~comms_reduce comms_reduce proc~dos_main->interface~comms_reduce proc~dos_main->proc~io_stopwatch proc~dos_main->get_hh_r proc~dos_main->pw90common_fourier_r_to_k get_ss_r get_ss_r proc~dos_main->get_ss_r proc~wham_get_d_h_a wham_get_D_h_a proc~wham_get_d_h_a->proc~utility_rotate proc~pw90common_get_occ pw90common_get_occ proc~wham_get_d_h_a->proc~pw90common_get_occ proc~kmesh_write->proc~io_date proc~kmesh_write->proc~io_file_unit proc~kmesh_write->proc~io_stopwatch proc~comms_reduce_cmplx comms_reduce_cmplx proc~overlap_project->proc~utility_zgemm proc~overlap_project->proc~io_error proc~overlap_project->proc~sitesym_symmetrize_u_matrix proc~overlap_project->proc~io_stopwatch proc~overlap_project->zgesvd proc~tran_read_htxy->proc~io_error proc~tran_read_htxy->proc~io_file_unit proc~conv_read_chkpt_fmt conv_read_chkpt_fmt proc~conv_read_chkpt_fmt->proc~io_error proc~conv_read_chkpt_fmt->proc~io_file_unit proc~comms_array_split comms_array_split proc~berry_get_kubo_k berry_get_kubo_k proc~berry_get_kubo_k->proc~wham_get_eig_deleig proc~berry_get_kubo_k->proc~spin_get_nk proc~berry_get_kubo_k->proc~utility_rotate proc~berry_get_kubo_k->interface~pw90common_kmesh_spacing proc~berry_get_kubo_k->proc~utility_w0gauss proc~berry_get_kubo_k->proc~utility_diagonalize proc~berry_get_kubo_k->proc~pw90common_get_occ wham_get_d_h wham_get_d_h proc~berry_get_kubo_k->wham_get_d_h pw90common_fourier_r_to_k_new pw90common_fourier_r_to_k_new proc~berry_get_kubo_k->pw90common_fourier_r_to_k_new pw90common_fourier_r_to_k_vec pw90common_fourier_r_to_k_vec proc~berry_get_kubo_k->pw90common_fourier_r_to_k_vec proc~utility_matmul_diag utility_matmul_diag proc~overlap_rotate overlap_rotate proc~overlap_rotate->proc~io_error proc~overlap_rotate->proc~io_file_unit proc~overlap_rotate->proc~io_stopwatch dspev dspev proc~overlap_rotate->dspev proc~gauss_freq gauss_freq proc~gauss_freq->proc~qe_erfc proc~pw90common_wanint_get_kpoint_file pw90common_wanint_get_kpoint_file proc~pw90common_wanint_get_kpoint_file->interface~comms_send proc~pw90common_wanint_get_kpoint_file->interface~comms_recv proc~pw90common_wanint_get_kpoint_file->proc~io_error proc~pw90common_wanint_get_kpoint_file->proc~io_file_unit proc~pw90common_wanint_get_kpoint_file->interface~comms_bcast proc~utility_strip utility_strip proc~wann_domega->proc~io_error proc~wann_domega->proc~sitesym_symmetrize_gradient proc~wann_domega->proc~io_stopwatch proc~dis_proj_froz->proc~io_error proc~dis_proj_froz->proc~io_stopwatch proc~dis_proj_froz->zhpevx proc~pw90common_wanint_data_dist pw90common_wanint_data_dist proc~pw90common_wanint_data_dist->proc~io_error proc~pw90common_wanint_data_dist->interface~comms_bcast proc~utility_commutator_diag utility_commutator_diag proc~utility_commutator_diag->proc~utility_matmul_diag proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~wham_get_eig_uu_hh_jjlist->proc~wham_get_jjm_list proc~wham_get_eig_uu_hh_jjlist->proc~utility_diagonalize proc~wham_get_jjp_list wham_get_JJp_list proc~wham_get_eig_uu_hh_jjlist->proc~wham_get_jjp_list proc~wham_get_eig_uu_hh_jjlist->get_hh_r proc~wham_get_eig_uu_hh_jjlist->pw90common_fourier_r_to_k_new proc~param_get_keyword_block->proc~io_error proc~berry_main berry_main proc~berry_main->proc~io_error proc~berry_main->proc~berry_get_kubo_k proc~berry_main->proc~io_file_unit proc~berry_main->interface~comms_reduce proc~berry_main->proc~berry_get_imfgh_klist proc~berry_main->proc~berry_get_imf_klist proc~berry_main->proc~io_stopwatch proc~berry_main->get_hh_r proc~berry_main->get_bb_r proc~berry_main->get_cc_r proc~berry_main->get_ss_r get_aa_r get_aa_r proc~berry_main->get_aa_r proc~wham_get_occ_mat_list wham_get_occ_mat_list proc~wham_get_occ_mat_list->proc~pw90common_get_occ proc~wham_get_d_h wham_get_D_h proc~wham_get_d_h->proc~utility_rotate proc~comms_bcast_int comms_bcast_int proc~kmesh_get->proc~utility_compar proc~kmesh_get->proc~io_error proc~kmesh_supercell_sort kmesh_supercell_sort proc~kmesh_get->proc~kmesh_supercell_sort proc~kmesh_shell_fixed kmesh_shell_fixed proc~kmesh_get->proc~kmesh_shell_fixed proc~kmesh_get_bvectors kmesh_get_bvectors proc~kmesh_get->proc~kmesh_get_bvectors proc~kmesh_shell_automatic kmesh_shell_automatic proc~kmesh_get->proc~kmesh_shell_automatic proc~kmesh_shell_from_file kmesh_shell_from_file proc~kmesh_get->proc~kmesh_shell_from_file proc~kmesh_get->proc~io_stopwatch proc~group group proc~group->proc~io_error proc~pw90common_fourier_r_to_k_vec pw90common_fourier_R_to_k_vec proc~pw90common_fourier_r_to_k_vec->proc~ws_translate_dist proc~comms_reduce_int comms_reduce_int proc~plot_fermi_surface plot_fermi_surface proc~plot_fermi_surface->proc~io_error proc~plot_fermi_surface->proc~io_date proc~plot_fermi_surface->proc~io_time proc~plot_fermi_surface->proc~io_file_unit proc~plot_fermi_surface->proc~io_stopwatch proc~plot_fermi_surface->zhpevx proc~param_lib_set_atoms->proc~utility_cart_to_frac proc~param_lib_set_atoms->proc~io_error proc~param_lib_set_atoms->proc~utility_lowercase proc~sitesym_symmetrize_rotation sitesym_symmetrize_rotation proc~sitesym_symmetrize_rotation->proc~utility_zgemm proc~sitesym_symmetrize_rotation->proc~io_error proc~boltzwann_main boltzwann_main proc~boltzwann_main->proc~utility_inv3 proc~boltzwann_main->proc~minusfermiderivative proc~boltzwann_main->proc~io_error proc~boltzwann_main->proc~comms_array_split proc~boltzwann_main->proc~io_file_unit proc~utility_inv2 utility_inv2 proc~boltzwann_main->proc~utility_inv2 proc~calctdfanddos calcTDFandDOS proc~boltzwann_main->proc~calctdfanddos proc~boltzwann_main->interface~comms_reduce interface~comms_gatherv comms_gatherv proc~boltzwann_main->interface~comms_gatherv proc~boltzwann_main->proc~io_stopwatch proc~utility_rotate_diag->proc~utility_matmul_diag proc~utility_re_tr utility_re_tr proc~param_dealloc->proc~io_error proc~sitesym_symmetrize_zmatrix sitesym_symmetrize_zmatrix proc~sitesym_symmetrize_zmatrix->zgemm proc~qe_erfc->proc~qe_erf proc~utility_im_tr utility_im_tr proc~param_memory_estimate param_memory_estimate proc~internal_maxloc internal_maxloc proc~utility_string_to_coord utility_string_to_coord proc~utility_string_to_coord->proc~io_error proc~wigner_seitz wigner_seitz proc~wigner_seitz->proc~io_error proc~wigner_seitz->proc~io_stopwatch proc~wham_get_deleig_a->proc~utility_rotate proc~wham_get_deleig_a->proc~utility_diagonalize proc~wham_get_deleig_a->proc~utility_rotate_diag proc~kmesh_supercell_sort->proc~internal_maxloc proc~kmesh_supercell_sort->proc~io_stopwatch proc~tran_lcr_2c2_sort->proc~check_and_sort_similar_centres proc~tran_lcr_2c2_sort->proc~sort proc~tran_lcr_2c2_sort->proc~tran_reduce_hr proc~tran_lcr_2c2_sort->proc~io_error proc~tran_lcr_2c2_sort->proc~group proc~tran_lcr_2c2_sort->proc~tran_cut_hr_one_dim proc~tran_lcr_2c2_sort->proc~tran_write_xyz proc~master_sort_and_group master_sort_and_group proc~tran_lcr_2c2_sort->proc~master_sort_and_group proc~tran_lcr_2c2_sort->proc~io_stopwatch proc~wann_omega->proc~io_stopwatch proc~conv_read_chkpt conv_read_chkpt proc~conv_read_chkpt->proc~io_error proc~conv_read_chkpt->proc~io_file_unit proc~kmesh_shell_fixed->proc~io_error proc~kmesh_shell_fixed->proc~kmesh_get_bvectors proc~kmesh_shell_fixed->proc~io_stopwatch dgesvd dgesvd proc~kmesh_shell_fixed->dgesvd proc~calctdfanddos->proc~wham_get_eig_deleig proc~calctdfanddos->proc~dos_get_levelspacing proc~calctdfanddos->proc~param_get_smearing_type proc~calctdfanddos->interface~comms_allreduce proc~calctdfanddos->proc~io_error proc~calctdfanddos->proc~io_file_unit proc~calctdfanddos->proc~dos_get_k proc~tdf_kpt TDF_kpt proc~calctdfanddos->proc~tdf_kpt proc~calctdfanddos->interface~comms_reduce proc~calctdfanddos->proc~io_stopwatch proc~calctdfanddos->get_hh_r proc~calctdfanddos->get_ss_r proc~pw90common_wanint_setup pw90common_wanint_setup proc~pw90common_wanint_setup->proc~io_error proc~pw90common_wanint_setup->proc~io_file_unit proc~pw90common_wanint_setup->proc~wigner_seitz proc~pw90common_wanint_setup->interface~comms_bcast proc~kmesh_dealloc->proc~io_error proc~tran_cut_hr_one_dim->proc~io_stopwatch proc~spin_get_moment spin_get_moment proc~spin_get_moment->proc~io_error proc~spin_get_moment_k spin_get_moment_k proc~spin_get_moment->proc~spin_get_moment_k proc~spin_get_moment->interface~comms_reduce proc~spin_get_moment->get_hh_r proc~spin_get_moment->get_ss_r proc~tran_lcr_2c2_build_ham->proc~tran_reduce_hr proc~tran_lcr_2c2_build_ham->proc~io_error proc~tran_lcr_2c2_build_ham->proc~io_date proc~tran_lcr_2c2_build_ham->proc~io_file_unit proc~tran_lcr_2c2_build_ham->proc~tran_cut_hr_one_dim proc~tran_lcr_2c2_build_ham->proc~io_stopwatch proc~comms_scatterv_int_3 comms_scatterv_int_3 proc~comms_scatterv_int_3->proc~my_icopy proc~dos_get_k->proc~spin_get_nk proc~dos_get_k->proc~utility_w0gauss proc~dos_get_k->proc~io_error proc~sitesym_dis_extract_symmetry sitesym_dis_extract_symmetry proc~sitesym_dis_extract_symmetry->proc~symmetrize_ukirr proc~sitesym_dis_extract_symmetry->proc~io_error proc~sitesym_dis_extract_symmetry->zgemm zhpgvx zhpgvx proc~sitesym_dis_extract_symmetry->zhpgvx proc~wham_get_jjp_list->proc~utility_rotate proc~tdf_kpt->proc~spin_get_nk proc~tdf_kpt->proc~utility_w0gauss proc~overlap_read overlap_read proc~overlap_read->proc~overlap_project proc~overlap_read->proc~io_error proc~overlap_read->proc~overlap_rotate proc~overlap_read->proc~io_file_unit proc~overlap_read->proc~overlap_project_gamma proc~overlap_read->proc~io_stopwatch proc~tran_write_xyz->proc~io_date proc~tran_write_xyz->proc~io_file_unit proc~param_get_range_vector->proc~io_error proc~spin_get_moment_k->proc~utility_diagonalize proc~spin_get_moment_k->proc~utility_rotate_diag proc~spin_get_moment_k->proc~pw90common_get_occ proc~spin_get_moment_k->pw90common_fourier_r_to_k proc~spin_get_moment_k->ss_r proc~overlap_dealloc->proc~io_error proc~wann_write_vdw_data->proc~io_error proc~wann_write_vdw_data->proc~io_file_unit proc~wann_write_vdw_data->proc~utility_translate_home proc~kmesh_get_bvectors->proc~io_error proc~kmesh_get_bvectors->proc~io_stopwatch proc~utility_translate_home->proc~utility_cart_to_frac proc~utility_translate_home->proc~utility_frac_to_cart proc~get_bb_r get_BB_R proc~get_bb_r->proc~fourier_q_to_r proc~get_bb_r->proc~io_error proc~get_bb_r->proc~io_file_unit proc~get_bb_r->interface~comms_bcast proc~get_bb_r->proc~io_stopwatch proc~get_bb_r->proc~get_win_min proc~master_sort_and_group->proc~sort proc~master_sort_and_group->proc~io_error proc~master_sort_and_group->proc~group proc~master_sort_and_group->proc~io_stopwatch interface~comms_reduce->proc~comms_reduce_real interface~comms_reduce->proc~comms_reduce_cmplx interface~comms_reduce->proc~comms_reduce_int proc~ws_write_vec->proc~io_error proc~ws_write_vec->proc~io_date proc~ws_write_vec->proc~io_file_unit proc~comms_bcast_real comms_bcast_real proc~wann_write_r2mn->proc~io_error proc~wann_write_r2mn->proc~io_file_unit proc~kmesh_shell_automatic->proc~io_error proc~kmesh_shell_automatic->proc~kmesh_get_bvectors proc~kmesh_shell_automatic->proc~io_stopwatch proc~kmesh_shell_automatic->dgesvd proc~dis_project->proc~io_error proc~dis_project->proc~io_stopwatch proc~dis_project->zgesvd proc~kmesh_shell_from_file->proc~io_error proc~kmesh_shell_from_file->proc~io_file_unit proc~kmesh_shell_from_file->proc~kmesh_get_bvectors proc~kmesh_shell_from_file->proc~io_stopwatch proc~kmesh_shell_from_file->dgesvd proc~sitesym_symmetrize_u_matrix->proc~symmetrize_ukirr proc~sitesym_symmetrize_u_matrix->proc~io_error proc~sitesym_symmetrize_u_matrix->zgemm proc~hamiltonian_dealloc->proc~io_error interface~comms_bcast->proc~comms_bcast_cmplx interface~comms_bcast->proc~comms_bcast_logical interface~comms_bcast->proc~comms_bcast_char interface~comms_bcast->proc~comms_bcast_int interface~comms_bcast->proc~comms_bcast_real proc~plot_wannier plot_wannier proc~plot_wannier->proc~io_error proc~plot_wannier->proc~io_date proc~plot_wannier->proc~io_file_unit proc~plot_wannier->proc~io_stopwatch ngs ngs proc~plot_wannier->ngs proc~hamiltonian_write_tb->proc~io_error proc~hamiltonian_write_tb->proc~io_date proc~hamiltonian_write_tb->proc~io_file_unit proc~hamiltonian_write_tb->proc~io_stopwatch proc~hamiltonian_setup->proc~hamiltonian_wigner_seitz proc~hamiltonian_setup->proc~io_error proc~berry_get_imfgh_klist->proc~wham_get_occ_mat_list proc~berry_get_imfgh_klist->proc~utility_re_tr proc~berry_get_imfgh_klist->proc~utility_im_tr proc~berry_get_imfgh_klist->pw90common_fourier_r_to_k proc~berry_get_imfgh_klist->pw90common_fourier_r_to_k_vec cc_r cc_r proc~berry_get_imfgh_klist->cc_r wham_get_eig_uu_hh_jjlist wham_get_eig_uu_hh_jjlist proc~berry_get_imfgh_klist->wham_get_eig_uu_hh_jjlist proc~tran_transfer->proc~io_error proc~tran_transfer->zgemm proc~tran_transfer->zgesv zcopy zcopy proc~tran_transfer->zcopy zaxpy zaxpy proc~tran_transfer->zaxpy interface~comms_gatherv->proc~comms_gatherv_real proc~tran_get_ht->proc~io_error proc~tran_get_ht->proc~io_date proc~tran_get_ht->proc~io_file_unit proc~tran_get_ht->proc~io_stopwatch proc~tran_dealloc tran_dealloc proc~tran_dealloc->proc~io_error proc~dis_extract->proc~io_error proc~dis_extract->proc~io_time proc~dis_extract->proc~sitesym_symmetrize_zmatrix proc~dis_extract->proc~sitesym_dis_extract_symmetry proc~dis_extract->proc~sitesym_symmetrize_u_matrix proc~dis_extract->proc~io_stopwatch proc~dis_extract->zhpevx proc~dis_extract->zgemm proc~overlap_project_gamma->proc~utility_zgemm proc~overlap_project_gamma->proc~io_error proc~overlap_project_gamma->proc~io_stopwatch proc~overlap_project_gamma->dgesvd dgemm dgemm proc~overlap_project_gamma->dgemm proc~geninterp_main geninterp_main proc~geninterp_main->proc~wham_get_eig_deleig proc~geninterp_main->proc~internal_write_header proc~geninterp_main->proc~utility_diagonalize proc~geninterp_main->proc~io_error proc~geninterp_main->proc~comms_array_split proc~geninterp_main->proc~io_file_unit proc~geninterp_main->interface~comms_bcast proc~geninterp_main->interface~comms_gatherv interface~comms_scatterv comms_scatterv proc~geninterp_main->interface~comms_scatterv proc~geninterp_main->proc~io_stopwatch proc~geninterp_main->get_hh_r proc~geninterp_main->pw90common_fourier_r_to_k proc~conv_write_chkpt conv_write_chkpt proc~conv_write_chkpt->proc~io_file_unit proc~get_hh_r get_HH_R proc~get_hh_r->proc~fourier_q_to_r proc~get_hh_r->proc~io_error proc~get_hh_r->proc~io_file_unit proc~get_hh_r->interface~comms_bcast proc~get_hh_r->proc~io_stopwatch proc~get_hh_r->proc~get_win_min proc~param_get_projections param_get_projections proc~param_get_projections->proc~utility_cart_to_frac proc~param_get_projections->proc~io_error proc~param_get_projections->proc~utility_strip proc~param_get_projections->proc~utility_string_to_coord proc~berry_get_imf_klist->proc~wham_get_occ_mat_list proc~berry_get_imf_klist->proc~utility_re_tr proc~berry_get_imf_klist->proc~utility_im_tr proc~berry_get_imf_klist->pw90common_fourier_r_to_k_vec proc~berry_get_imf_klist->wham_get_eig_uu_hh_jjlist interface~comms_scatterv->proc~comms_scatterv_int_2 interface~comms_scatterv->proc~comms_scatterv_int_1 interface~comms_scatterv->proc~comms_scatterv_real interface~comms_scatterv->proc~comms_scatterv_int_3 proc~orthogonalize_u->proc~io_error proc~orthogonalize_u->zgesvd proc~wann_omega_gamma->proc~io_error proc~wann_omega_gamma->proc~io_stopwatch proc~utility_wgauss utility_wgauss proc~utility_wgauss->proc~qe_erf proc~utility_wgauss->proc~gauss_freq proc~sitesym_symmetrize_gradient->proc~utility_zgemm proc~io_stopwatch->proc~io_error program~wannier wannier program~wannier->proc~param_write_chkpt program~wannier->proc~plot_main program~wannier->proc~dis_main program~wannier->proc~param_read_chkpt program~wannier->proc~param_read program~wannier->proc~wann_main_gamma program~wannier->proc~sitesym_dealloc program~wannier->proc~sitesym_read program~wannier->proc~param_write program~wannier->proc~param_write_header program~wannier->proc~io_get_seedname program~wannier->proc~tran_main program~wannier->proc~wann_main program~wannier->proc~kmesh_write program~wannier->proc~io_error program~wannier->proc~io_date program~wannier->proc~io_time program~wannier->proc~kmesh_get program~wannier->proc~io_file_unit program~wannier->proc~param_dealloc program~wannier->proc~param_memory_estimate program~wannier->proc~kmesh_dealloc program~wannier->proc~overlap_read program~wannier->proc~overlap_dealloc program~wannier->proc~hamiltonian_dealloc program~wannier->proc~io_print_timings program~wannier->proc~tran_dealloc program~w90chk2chk w90chk2chk program~w90chk2chk->proc~conv_get_seedname program~w90chk2chk->proc~conv_write_chkpt_fmt program~w90chk2chk->proc~conv_read_chkpt_fmt program~w90chk2chk->proc~io_file_unit program~w90chk2chk->proc~conv_read_chkpt program~w90chk2chk->proc~conv_write_chkpt program~postw90 postw90 program~postw90->proc~comms_setup program~postw90->proc~param_read_chkpt program~postw90->proc~comms_barrier program~postw90->proc~param_read program~postw90->proc~pw90common_wanint_param_dist program~postw90->proc~comms_end program~postw90->proc~param_write_header program~postw90->proc~io_get_seedname program~postw90->proc~param_postw90_write program~postw90->proc~pw90common_wanint_data_dist program~postw90->proc~io_time program~postw90->proc~kmesh_get program~postw90->proc~io_file_unit program~postw90->proc~pw90common_wanint_setup program~postw90->interface~comms_bcast program~postw90->proc~io_print_timings
Help