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G_latt_iw' is not defined in calc_density_correction #250

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Soumeniisc opened this issue Mar 12, 2024 · 2 comments
Open

G_latt_iw' is not defined in calc_density_correction #250

Soumeniisc opened this issue Mar 12, 2024 · 2 comments
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@Soumeniisc
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Hi,

I am using triqs.3.2.x. I was getting the following error. G_latt_iw is not defined in calc_density_correction. However, G_latt is defined. I guess it is a bug in the new version of the code.

dN, d = SK.calc_density_correction(filename = dft_filename+'.qdmft')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/soumen/Sodtware/miniconda3/lib/python3.11/site-packages/triqs_dft_tools/sumk_dft.py", line 2220, in calc_density_correction
f.write("%.14f\n" % (G_latt_iw.mesh.beta * self.energy_unit))
^^^^^^^^^
NameError: name 'G_latt_iw' is not defined. Did you mean: 'G_latt'?
@Soumeniisc Soumeniisc added the bug label Mar 12, 2024
@the-hampel
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Hi @Soumeniisc,
sorry for the slow response. Thank you for reporting this. I can confirm the bug. I am working on a fix and also extended test coverage. I hope I can push a fix the coming days. I will update you here once this is fixed.

the-hampel added a commit that referenced this issue Mar 16, 2024
@the-hampel
[fix] calc_density_correction: see issue #250
d5db329 
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
  calc_density_correction runs without errors
* small formatting fixes
the-hampel added a commit that referenced this issue Mar 16, 2024
@the-hampel
[fix] calc_density_correction: see issue #250
41eac44 
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
  calc_density_correction runs without errors
* small formatting fixes
@the-hampel
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This should now be fixed on the unstable and 3.2.x branch: 41eac44 . Can you either install this version manually or fix the python file in sumk_dft.py manually an check if now everything works? Thanks!

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@Soumeniisc @the-hampel