Add possibility to print bvec. #176
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sponce24
commented
May 20, 2018
sponce24
commented
- new input variable to trigger the printing
- new test
This can then be used by EPW to compute velocities. A new input variable "write_bvec" has been introduced. A new test has been introduced.
Codecov Report
@@ Coverage Diff @@
## develop #176 +/- ##
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+ Coverage 57.95% 57.99% +0.04%
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Files 27 27
Lines 16031 16051 +20
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+ Hits 9290 9309 +19
- Misses 6741 6742 +1
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Thanks a lot!
I just added a few comments, plus a couple of additional things: since you are adding a flag, could you add the respective documentation for the flag, and for the format of the output file, in the user guide?
- table of input flags: add near here:
wannier90/doc/user_guide/parameters.tex
Line 288 in da4b9bd
- description of inputs: add near here:
wannier90/doc/user_guide/parameters.tex
Line 1378 in da4b9bd
- description of the output file: add near here:
wannier90/doc/user_guide/files.tex
Line 553 in da4b9bd
src/hamiltonian.F90
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| ! write_rmn = .true. | ||
| ! write_bvec = .true. | ||
| if (write_bvec) then | ||
| open(file_unit,file=trim(seedname)//'.bvec',form='formatted',status='unknown',err=101) |
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Could you point to a different error message mentioning the .bvec file? (Label 101 instead mentions _r)
test.txt
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| @@ -0,0 +1 @@ | |||
| sdfs | |||
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Could you remove this file?
src/hamiltonian.F90
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| ! RM and SP - write to file vectors b and their weight wb for each k-point | ||
| ! This is used by EPW to compute the velocity. | ||
| ! Note that you need to put in your Wannier input: | ||
| ! write_hr = .true. |
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Instead of requiring all three flags to be set, could you put the code in a different function, and in plot_main (plot.F90) you do, toward the end, below
if(wannier_plot) call plot_wannier
something like
if(write_bvec) call plot_bvec
Note that the file will be changed when merging #177, this automatically also remove the need of write_hr (so you might want to work on top of those changes - in this case, add also the .or. write_bvec at the top, where the header is printed).
| num_wann = 4 | ||
| num_iter = 20 | ||
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| write_hr = .true. |
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I would make a test where only write_bvec is set, and all other plotting options are removed (write_hr, write_rmn) - see also my other comment above.
test-suite/tests/jobconfig
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| [testw90_bvec] | ||
| program = WANNIER90_WOUT_OK | ||
| inputs_args = ('lead.win', '') | ||
| output = lead.wout |
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I think this test shouldn't check the .wout, but rather we should add a new program and a new parser to check the check the new bvec file (see e.g. what I did in #177 for a different file). You can then check with the parser, e.g., the number of bvecs or even all values.
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as a note, now #177 has been merged, I updated your branch so you can work directly on that version (see my comments above). |
src/hamiltonian.F90
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| write(file_unit,*) nntot | ||
| do nkp = 1, num_kpts | ||
| do nn = 1, nntot | ||
| write (file_unit,'(4F12.6)') bk(:,nn,nkp), wb(nn) |
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Another request about the format of the file: could you add two header lines, as in most of the other files:
- first line as a comment, including a timestamp, in order to ease debug in case people regenerate many times the file and want to know if it was regenerated or not
- Second line with the size of the matrix (two integers,
num_kptsandnntot)
You can give a look to other files to see how the header looks like
Add possibility to print bvec. Fixes wannier-developers#178
