diff --git a/input/dft b/input/dft index c783a3f..f2a0704 100644 --- a/input/dft +++ b/input/dft @@ -6,14 +6,14 @@ # GGA = 2: B88,G96,PBE # MGGA = 3: # Hybrid = 4: HF,B3,PBE - 4 BHHLYP + 2 B88 # correlation rung: # Hartree = 0: H -# LDA = 1: VWN3,VWN5,eVWN5 +# LDA = 1: PW92,VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,LYP,PBE - 4 BHHLYP + 1 PW92 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) diff --git a/input/methods b/input/methods index 94ad703..9dac2ea 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F F T F + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) diff --git a/src/eDFT/unrestricted_lda_correlation_energy.f90 b/src/eDFT/unrestricted_lda_correlation_energy.f90 index 4837f1e..49a72df 100644 --- a/src/eDFT/unrestricted_lda_correlation_energy.f90 +++ b/src/eDFT/unrestricted_lda_correlation_energy.f90 @@ -32,7 +32,9 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec call UW38_lda_correlation_energy(nGrid,weight,rho,Ec) -! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 + case ('PW92') + + call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) case ('VWN3') @@ -42,8 +44,6 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec) -! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 - case ('C16') call UC16_lda_correlation_energy(nGrid,weight,rho,Ec) diff --git a/src/eDFT/unrestricted_lda_correlation_potential.f90 b/src/eDFT/unrestricted_lda_correlation_potential.f90 index e66b357..9d44349 100644 --- a/src/eDFT/unrestricted_lda_correlation_potential.f90 +++ b/src/eDFT/unrestricted_lda_correlation_potential.f90 @@ -30,13 +30,13 @@ include 'parameters.h' Fc(:,:,:) = 0d0 -! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 - 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 ('PW92') + + call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case ('VWN3') @@ -46,8 +46,6 @@ include 'parameters.h' call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) -! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 - case ('C16') call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))