diff --git a/input/dft b/input/dft index eefb2f9..d929211 100644 --- a/input/dft +++ b/input/dft @@ -13,7 +13,7 @@ # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666: HF - 0 H + 1 VWN5 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) diff --git a/src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90 b/src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90 index d945a71..1b19c87 100644 --- a/src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90 @@ -28,11 +28,11 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr Ec(:) = 0d0 - case ('RVWN5') + case ('VWN5') Ec(:) = 0d0 - case ('RMFL20') + case ('MFL20') call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:)) diff --git a/src/eDFT/restricted_lda_correlation_energy.f90 b/src/eDFT/restricted_lda_correlation_energy.f90 index 7adcfa3..e397c1d 100644 --- a/src/eDFT/restricted_lda_correlation_energy.f90 +++ b/src/eDFT/restricted_lda_correlation_energy.f90 @@ -29,11 +29,11 @@ subroutine restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns,nGrid,we Ec = 0d0 - case ('RVWN5') + case ('VWN5') call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec) - case ('RMFL20') + case ('MFL20') call RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec) diff --git a/src/eDFT/restricted_lda_correlation_individual_energy.f90 b/src/eDFT/restricted_lda_correlation_individual_energy.f90 index a9c2acd..dec314a 100644 --- a/src/eDFT/restricted_lda_correlation_individual_energy.f90 +++ b/src/eDFT/restricted_lda_correlation_individual_energy.f90 @@ -26,13 +26,13 @@ subroutine restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wE ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - case ('RVWN5') + case ('VWN5') call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec) ! Marut-Fromager-Loos weight-dependent correlation functional - case ('RMFL20') + case ('MFL20') call RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec) diff --git a/src/eDFT/restricted_lda_correlation_potential.f90 b/src/eDFT/restricted_lda_correlation_potential.f90 index 108346a..cd9b8fb 100644 --- a/src/eDFT/restricted_lda_correlation_potential.f90 +++ b/src/eDFT/restricted_lda_correlation_potential.f90 @@ -31,11 +31,11 @@ subroutine restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns,nGrid Fc(:,:) = 0d0 - case ('RVWN5') + case ('VWN5') call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:)) - case ('RMFL20') + case ('MFL20') call RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:)) diff --git a/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 b/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 index 7f49e63..466c37a 100644 --- a/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 @@ -28,13 +28,13 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n ! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 - case ('UW38') + case ('W38') Ec(:,:) = 0d0 ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - case ('UVWN5') + case ('VWN5') Ec(:,:) = 0d0 diff --git a/src/eDFT/unrestricted_lda_correlation_energy.f90 b/src/eDFT/unrestricted_lda_correlation_energy.f90 index abefb8d..938ec59 100644 --- a/src/eDFT/unrestricted_lda_correlation_energy.f90 +++ b/src/eDFT/unrestricted_lda_correlation_energy.f90 @@ -28,19 +28,19 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec Ec(:) = 0d0 - case ('UW38') + case ('W38') call UW38_lda_correlation_energy(nGrid,weight,rho,Ec) ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - case ('UVWN5') + case ('VWN5') call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec) ! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 - case ('UC16') + case ('C16') call UC16_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 2183a07..1db2a25 100644 --- a/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 +++ b/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 @@ -26,7 +26,7 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns, ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - case ('UVWN5') + case ('VWN5') call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) diff --git a/src/eDFT/unrestricted_lda_correlation_potential.f90 b/src/eDFT/unrestricted_lda_correlation_potential.f90 index fc0fd62..549bc55 100644 --- a/src/eDFT/unrestricted_lda_correlation_potential.f90 +++ b/src/eDFT/unrestricted_lda_correlation_potential.f90 @@ -32,19 +32,19 @@ include 'parameters.h' ! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 - case ('UW38') + case ('W38') call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - case ('UVWN5') + case ('VWN5') call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) ! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 - case ('UC16') + case ('C16') call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))