diff --git a/doc/user_guide/files.tex b/doc/user_guide/files.tex index 1400937ab..e4fdb1794 100644 --- a/doc/user_guide/files.tex +++ b/doc/user_guide/files.tex @@ -563,6 +563,16 @@ \section{{\tt seedname\_r.dat}} and $n$, and the real and imaginary parts of the position matrix element in the WF basis. +\section{{\tt seedname.bvec}} +OUTPUT. +Written if $\verb#write_bvec#=\verb#true#$. This file contains +the matrix elements of bvector and their weights. +The first line gives the date and time at which the file was created. +The second line states the number of k-points and +the total number of neighbours for each k-point {\tt nntot}. +Then all the other lines contain the b-vector (x,y,z) coordinate and weigths +for each k-points and each of its neighbours. + \section{{\tt seedname\_wsvec.dat}} OUTPUT. Written if $\verb#write_hr#=\verb#true#$ or $\verb#write_rmn#=\verb#true#$ or $\verb#write_tb#=\verb#true#$. The first line gives the date and diff --git a/doc/user_guide/parameters.tex b/doc/user_guide/parameters.tex index a763acbcf..93a055e8e 100644 --- a/doc/user_guide/parameters.tex +++ b/doc/user_guide/parameters.tex @@ -286,6 +286,7 @@ \section{Keyword List} \old{\sc hr\_plot} & L & \old{This parameter is not used anymore. Use {\sc write\_hr} instead.} \\ \new{\sc write\_hr} & L & \new{Write the Hamiltonian in the WF basis} \\ \new{\sc write\_rmn } & L & \new{Write the position operator in the WF basis} \\ + \new{\sc write\_bvec } & L & \new{Write to file the matrix elements of the bvectors and their weights} \\ \new{\sc write\_tb } & L & \new{Write lattice vectors, Hamiltonian, and position operator in WF basis} \\ {\sc hr\_cutoff} & P & Cut-off for the absolute value of the Hamiltonian \\ @@ -1394,6 +1395,14 @@ \section{Post-Processing} The default value is {\tt false}. +\subsection[write\_bvec]{\tt logical :: write\_bvec} + +If $\verb#write_bvec#=\verb#true#$, then the the matrix elements of +bvector and their weights will be written to a file {\tt seedname.bvec}. + +The default value is {\tt false}. + + \subsection[write\_tb]{\tt logical :: write\_tb} If $\verb#write_tb#=\verb#true#$, then the lattice vectors, together diff --git a/src/hamiltonian.F90 b/src/hamiltonian.F90 index 87bd1f8b1..656ea4029 100644 --- a/src/hamiltonian.F90 +++ b/src/hamiltonian.F90 @@ -612,7 +612,7 @@ subroutine hamiltonian_write_rmn() !! Write out the matrix elements of r !============================================! use w90_parameters, only : m_matrix, wb, bk, num_wann, num_kpts, kpt_latt,& - nntot + nntot, write_bvec use w90_constants, only : twopi, cmplx_i use w90_io, only : io_error, io_file_unit, seedname,io_date diff --git a/src/parameters.F90 b/src/parameters.F90 index e6304fcba..5b3d3f3bb 100644 --- a/src/parameters.F90 +++ b/src/parameters.F90 @@ -117,6 +117,7 @@ module w90_parameters logical, public, save :: wannier_plot_spinor_phase logical, public, save :: write_u_matrices logical, public, save :: bands_plot + logical, public, save :: write_bvec integer, public, save :: bands_num_points character(len=20), public, save :: bands_plot_format character(len=20), public, save :: bands_plot_mode @@ -871,6 +872,9 @@ subroutine param_read ( ) bands_plot = .false. call param_get_keyword('bands_plot',found,l_value=bands_plot) + write_bvec = .false. + call param_get_keyword('write_bvec',found,l_value=write_bvec) + bands_num_points = 100 call param_get_keyword('bands_num_points',found,i_value=bands_num_points) @@ -5786,6 +5790,7 @@ subroutine param_dist call comms_bcast(wannier_plot_spinor_mode,len(wannier_plot_spinor_mode)) call comms_bcast(write_u_matrices,1) call comms_bcast(bands_plot,1) + call comms_bcast(write_bvec,1) call comms_bcast(bands_num_points,1) call comms_bcast(bands_plot_format,len(bands_plot_format)) call comms_bcast(bands_plot_mode,len(bands_plot_mode)) diff --git a/src/plot.F90 b/src/plot.F90 index 3c8882f16..2cc07a7ba 100644 --- a/src/plot.F90 +++ b/src/plot.F90 @@ -32,7 +32,7 @@ subroutine plot_main( ) use w90_io, only : stdout,io_stopwatch use w90_parameters, only : num_kpts,bands_plot,dos_plot, & kpt_latt,fermi_surface_plot, & - wannier_plot,timing_level,& + wannier_plot,timing_level, write_bvec, & write_hr,write_rmn,write_tb,write_u_matrices use w90_hamiltonian, only : hamiltonian_get_hr,hamiltonian_write_hr, & hamiltonian_setup,hamiltonian_write_rmn,& @@ -88,6 +88,8 @@ subroutine plot_main( ) end if if(wannier_plot) call plot_wannier + + if(write_bvec) call plot_bvec if(write_u_matrices) call plot_u_matrices @@ -1616,5 +1618,46 @@ subroutine plot_u_matrices end subroutine plot_u_matrices + !============================================! + subroutine plot_bvec() + !! + !! June 2018: RM and SP + !! Write to file the matrix elements of bvector and their weights + !! This is used by EPW to compute the velocity. + !! You need "write_bvec = .true." in your wannier input + !! + !============================================! + use w90_parameters, only : wb, bk, num_kpts, nntot + use w90_io, only : io_error, io_file_unit, seedname, io_date + ! + implicit none + ! + integer :: nkp, nn, file_unit + character (len=33) :: header + character (len=9) :: cdate, ctime + ! + file_unit=io_file_unit() + open(file_unit,file=trim(seedname)//'.bvec',form='formatted',status='unknown',err=101) + call io_date(cdate,ctime) + header='written on '//cdate//' at '//ctime + ! + open(file_unit,file=trim(seedname)//'.bvec',form='formatted',status='unknown',err=101) + write(file_unit,*) header ! Date and time + write(file_unit,*) num_kpts, nntot + do nkp = 1, num_kpts + do nn = 1, nntot + write (file_unit,'(4F12.6)') bk(:,nn,nkp), wb(nn) + enddo + enddo + close(file_unit) + ! + return + ! +101 call io_error('Error: hamiltonian_write_rmn: problem opening file '//trim(seedname)//'.bvec') + + end subroutine plot_bvec + + + end module w90_plot diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 9ee869e6b..2deddf420 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -137,6 +137,13 @@ program = WANNIER90_WOUT_OK inputs_args = ('LaVO3.win', '') output = LaVO3.wout +# Lead, 4 lowest states; Fermi surface, print bvec +[testw90_bvec] +program = WANNIER90_BVEC +inputs_args = ('lead.win', '') +output = lead.bvec + + # Test of disentanglement in spheres in k-space [testpostw90_si_geninterp/] program = POSTW90_GENINTERPDAT_OK diff --git a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win 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b/test-suite/tests/testw90_bvec/lead.win new file mode 100644 index 000000000..87c139ea6 --- /dev/null +++ b/test-suite/tests/testw90_bvec/lead.win @@ -0,0 +1,96 @@ +! Lead : Tutorial Example 2 + + num_wann = 4 + num_iter = 20 + + write_bvec = .true. + +! SYSTEM + +begin unit_cell_cart +bohr +-4.67775 0.00000 4.67775 + 0.00000 4.67775 4.67775 +-4.67775 4.67775 0.00000 + +end unit_cell_cart + +begin atoms_frac +Pb 0.00 0.00 0.00 +end atoms_frac + +begin projections +Pb:sp3 +end projections + +! KPOINTS + +mp_grid : 4 4 4 + +begin kpoints +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 +end kpoints + diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index 9759e087c..3015b4f77 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -26,6 +26,11 @@ exe = ../../wannier90.x extract_fn = tools parsers.parse_umat.parse tolerance = ( (1.0e-5, 1.0e-5, 'size')) +[WANNIER90_BVEC] +exe = ../../wannier90.x +extract_fn = tools parsers.parse_bvec.parse +tolerance = ( (1.0e-5, 1.0e-5, 'size')) + [POSTW90_GENINTERPDAT_OK] exe = ../../postw90.x extract_fn = tools parsers.parse_geninterp_dat.parse diff --git a/test-suite/tools/parsers/parse_bvec.py b/test-suite/tools/parsers/parse_bvec.py new file mode 100644 index 000000000..ec39afda4 --- /dev/null +++ b/test-suite/tools/parsers/parse_bvec.py @@ -0,0 +1,34 @@ +""" +Parser function parse() to parse the .bvec output file of Wannier90 (bvec matrices). +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values + + For now, I just check that the size of the file is correct, but + I don't check the actual content + """ + retdict = defaultdict(list) + + if show_output: + print "[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname) + + with open(fname) as f: + lines = f.readlines() + + #read the values on the second line, that are the size of the matrix + retdict['size'] = [int(_) for _ in lines[1].split()] + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print " {}: {}".format(k, retdict[k]) + print "-"*72 + return retdict