From 95e10e2ee84dd02ef784855ab30a5ef51fad0ff4 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 31 Mar 2020 13:23:28 +0200 Subject: [PATCH] correct but in individual energies --- input/dft | 2 +- src/eDFT/restricted_elda_correlation_individual_energy.f90 | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/input/dft b/input/dft index 6929834..5db2abe 100644 --- a/input/dft +++ b/input/dft @@ -15,7 +15,7 @@ # Hartree-Fock = 666 1 RMFL20 # quadrature grid SG-n - 1 + 3 # Number of states in ensemble (nEns) 2 # Ensemble weights: wEns(1),...,wEns(nEns-1) diff --git a/src/eDFT/restricted_elda_correlation_individual_energy.f90 b/src/eDFT/restricted_elda_correlation_individual_energy.f90 index cf052ca..ffa3424 100644 --- a/src/eDFT/restricted_elda_correlation_individual_energy.f90 +++ b/src/eDFT/restricted_elda_correlation_individual_energy.f90 @@ -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 = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdr = ec_p*dFcdr/(6d0*r) - dFcdr = ec_p + dFcdr*r Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)