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correct but in individual energies

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This commit is contained in:
Pierre-Francois Loos 2020-03-31 13:23:28 +02:00
parent af9660b004
commit 95e10e2ee8
2 changed files with 1 additions and 2 deletions
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2
input/dft
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@ -15,7 +15,7 @@
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RMFL20 1 RMFL20
# quadrature grid SG-n # quadrature grid SG-n
1 3
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)

1
src/eDFT/restricted_elda_correlation_individual_energy.f90
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@ -41,7 +41,6 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0)
dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
dFcdr = ec_p*dFcdr/(6d0*r) dFcdr = ec_p*dFcdr/(6d0*r)
dFcdr = ec_p + dFcdr*r
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r) Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)