Add possibility to print bvec.

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

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

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
 

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))

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
 

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