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potental PW92

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This commit is contained in:
Pierre-Francois Loos 2021-02-25 15:02:16 +01:00
parent 272e47ed27
commit 622cf19331
4 changed files with 10 additions and 12 deletions
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6
input/dft
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@ -6,14 +6,14 @@
# GGA = 2: B88,G96,PBE # GGA = 2: B88,G96,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4: HF,B3,PBE # Hybrid = 4: HF,B3,PBE
4 BHHLYP 2 B88
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: VWN3,VWN5,eVWN5 # LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE # GGA = 2: LYP,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4: HF,LYP,PBE # Hybrid = 4: HF,LYP,PBE
4 BHHLYP 1 PW92
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)

6
src/eDFT/unrestricted_lda_correlation_energy.f90
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@ -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) 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') 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) call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
case ('C16') case ('C16')
call UC16_lda_correlation_energy(nGrid,weight,rho,Ec) call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)

8
src/eDFT/unrestricted_lda_correlation_potential.f90
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@ -30,13 +30,13 @@ include 'parameters.h'
Fc(:,:,:) = 0d0 Fc(:,:,:) = 0d0
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
case ('W38') 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 case ('PW92')
call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
case ('VWN3') case ('VWN3')
@ -46,8 +46,6 @@ include 'parameters.h'
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
case ('C16') case ('C16')
call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))