PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
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individual energies seems to work

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This commit is contained in:
Pierre-Francois Loos 2021-11-29 23:33:35 +01:00
parent b9cf1fe6d5
commit bd8e827c1c
2 changed files with 3 additions and 4 deletions
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input/dft
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@ -22,8 +22,8 @@
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
1.00 0.0 0.0
0.00 0.0 0.0
# Ncentered ?
F
# Parameters for CC weight-dependent exchange functional

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src/eDFT/unrestricted_individual_energy.f90
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@ -180,7 +180,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
! Individual exchange-correlation energy
!------------------------------------------------------------------------
print*,LZc
LZHxc(:) = LZH(:) + LZx(:) + LZc(:)
!------------------------------------------------------------------------