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potental PW92
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@ -6,14 +6,14 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3,PBE
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4 BHHLYP
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2 B88
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: VWN3,VWN5,eVWN5
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,LYP,PBE
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4 BHHLYP
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1 PW92
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -32,7 +32,9 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
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call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
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case ('PW92')
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call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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case ('VWN3')
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@ -42,8 +44,6 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
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call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
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case ('C16')
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call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
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@ -30,13 +30,13 @@ include 'parameters.h'
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Fc(:,:,:) = 0d0
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! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
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case ('W38')
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call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
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! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
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case ('PW92')
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call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
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case ('VWN3')
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@ -46,8 +46,6 @@ include 'parameters.h'
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call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
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! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
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case ('C16')
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call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
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