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Feature: write band energy of T, VL, VNL, Hartree and XC terms separately #4805

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merged 5 commits into from
Jul 28, 2024

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@maki49 maki49 commented Jul 26, 2024

@AroundPeking

Usage: set out_eband_terms 1 in the INPUT file.
The band energy of T, VL, VNL, Hartree and XC (including EXX) terms will be written into the following files in "OUT.suffix/" with the same format as "vxc_out":

  • kinetic_out
  • vpp_local_out
  • vpp_nonlocal_out
  • vhartree_out

@maki49 maki49 changed the title Feature: write band energy of T, VL, VNL and Hartree terms separately Feature: write band energy of T, VL, VN, Hartree and XC terms separately Jul 26, 2024
@maki49 maki49 force-pushed the orb-energy-term branch 2 times, most recently from 65daecf to 1698820 Compare July 26, 2024 10:26
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@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Jul 26, 2024
@maki49 maki49 changed the title Feature: write band energy of T, VL, VN, Hartree and XC terms separately Feature: write band energy of T, VL, VNL, Hartree and XC terms separately Jul 26, 2024
@maki49 maki49 force-pushed the orb-energy-term branch 4 times, most recently from 251503d to b436585 Compare July 27, 2024 09:13
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@maki49 maki49 force-pushed the orb-energy-term branch from 47b87ee to 23c4332 Compare July 27, 2024 13:04
@mohanchen mohanchen merged commit 304dfc4 into deepmodeling:develop Jul 28, 2024
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@maki49 maki49 deleted the orb-energy-term branch November 28, 2024 03:16
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3 participants