diff --git a/input/dft b/input/dft index a67c0df..ecbc4ae 100644 --- a/input/dft +++ b/input/dft @@ -17,7 +17,7 @@ # quadrature grid SG-n 0 # Number of states in ensemble (nEns) - 1 + 4 # occupation numbers 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -31,7 +31,7 @@ 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.00 0.00 0.00 + 0.25 0.25 0.25 # N-centered? T # Parameters for CC weight-dependent exchange functional diff --git a/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 b/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 index 4b1c5f7..dcdbc00 100644 --- a/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 +++ b/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 @@ -54,7 +54,10 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent ! Initialization - Ec(:) = 0d0 + Ec(:) = 0d0 + Ecrr(:) = 0d0 + EcrI(:) = 0d0 + EcrrI(:) = 0d0 do iG=1,nGrid diff --git a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 b/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 index 3e9dd02..3861750 100644 --- a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 +++ b/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 @@ -54,7 +54,10 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent ! Initialization - Ec(:) = 0d0 + Ec(:) = 0d0 + Ecrr(:) = 0d0 + EcrI(:) = 0d0 + EcrrI(:) = 0d0 do iG=1,nGrid diff --git a/src/eDFT/unrestricted_exchange_individual_energy.f90 b/src/eDFT/unrestricted_exchange_individual_energy.f90 index d9990fa..e4178dc 100644 --- a/src/eDFT/unrestricted_exchange_individual_energy.f90 +++ b/src/eDFT/unrestricted_exchange_individual_energy.f90 @@ -77,6 +77,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE case(4) +! call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex) call print_warning('!!! Individual energies NYI for Hybrids !!!') end select diff --git a/src/eDFT/unrestricted_lda_correlation_energy.f90 b/src/eDFT/unrestricted_lda_correlation_energy.f90 index 1b42871..7b43cf2 100644 --- a/src/eDFT/unrestricted_lda_correlation_energy.f90 +++ b/src/eDFT/unrestricted_lda_correlation_energy.f90 @@ -22,8 +22,6 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec select case (DFA) -! Hartree-Fock - case (1) call UW38_lda_correlation_energy(nGrid,weight,rho,Ec) diff --git a/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 b/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 index e29a144..d654414 100644 --- a/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 +++ b/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 @@ -27,6 +27,14 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns, select case (DFA) + case (1) + +! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec) + + case (2) + +! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec) + case (3) call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)