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fix correlation keywords

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This commit is contained in:
Pierre-Francois Loos 2020-07-08 11:26:47 +02:00
parent 91a0120eee
commit 467fa5d08c
9 changed files with 18 additions and 18 deletions
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2
input/dft
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@ -13,7 +13,7 @@
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666: HF # Hartree-Fock = 666: HF
0 H 1 VWN5
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

4
src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90
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@ -28,11 +28,11 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
Ec(:) = 0d0 Ec(:) = 0d0
case ('RVWN5') case ('VWN5')
Ec(:) = 0d0 Ec(:) = 0d0
case ('RMFL20') case ('MFL20')
call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:)) call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:))

4
src/eDFT/restricted_lda_correlation_energy.f90
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@ -29,11 +29,11 @@ subroutine restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns,nGrid,we
Ec = 0d0 Ec = 0d0
case ('RVWN5') case ('VWN5')
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec) 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) call RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)

4
src/eDFT/restricted_lda_correlation_individual_energy.f90
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@ -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 ! 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) call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
! Marut-Fromager-Loos weight-dependent correlation functional ! 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) call RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)

4
src/eDFT/restricted_lda_correlation_potential.f90
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@ -31,11 +31,11 @@ subroutine restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns,nGrid
Fc(:,:) = 0d0 Fc(:,:) = 0d0
case ('RVWN5') case ('VWN5')
call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:)) 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(:,:)) call RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))

4
src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90
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@ -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 ! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
case ('UW38') case ('W38')
Ec(:,:) = 0d0 Ec(:,:) = 0d0
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
case ('UVWN5') case ('VWN5')
Ec(:,:) = 0d0 Ec(:,:) = 0d0

6
src/eDFT/unrestricted_lda_correlation_energy.f90
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@ -28,19 +28,19 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
Ec(:) = 0d0 Ec(:) = 0d0
case ('UW38') case ('W38')
call UW38_lda_correlation_energy(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 ! 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) call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 ! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
case ('UC16') case ('C16')
call UC16_lda_correlation_energy(nGrid,weight,rho,Ec) call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)

2
src/eDFT/unrestricted_lda_correlation_individual_energy.f90
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@ -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 ! 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) call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)

6
src/eDFT/unrestricted_lda_correlation_potential.f90
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@ -32,19 +32,19 @@ include 'parameters.h'
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 ! 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(:,:,:)) call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 ! 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(:,:,:)) call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101 ! 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(:,:,:)) call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))