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fix bug

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This commit is contained in:
Pierre-Francois Loos 2021-10-26 11:42:50 +02:00
parent 20281b2c8d
commit 954a33d07f
4 changed files with 10 additions and 10 deletions
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4
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,B3LYP,PBE # Hybrid = 4: HF,B3LYP,PBE
1 S51 4 B3LYP
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5 # LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE # GGA = 2: LYP,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE # Hybrid = 4: HF,B3LYP,PBE
1 VWN5 4 B3LYP
# quadrature grid SG-n # quadrature grid SG-n
0 0
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

4
mol/aza-naphthalene.xyz
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@ -1,5 +1,5 @@
14 14
Aza-naphthalene,^1A_g,CC3/cc-pVTZ
C 0.00000000 0.70770032 0.00000000 C 0.00000000 0.70770032 0.00000000
C 0.00000000 -0.70770032 0.00000000 C 0.00000000 -0.70770032 0.00000000
C 2.25666080 0.70974464 0.00000000 C 2.25666080 0.70974464 0.00000000
@ -13,4 +13,4 @@ N -1.15520116 -1.42251481 0.00000000
H 3.19442032 1.24604053 0.00000000 H 3.19442032 1.24604053 0.00000000
H -3.19442032 1.24604053 0.00000000 H -3.19442032 1.24604053 0.00000000
H 3.19442032 -1.24604053 0.00000000 H 3.19442032 -1.24604053 0.00000000
H -3.19442032 -1.24604053 0.00000000 H -3.19442032 -1.24604053 0.00000000

4
mol/benzoquinone.xyz
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@ -1,5 +1,5 @@
12 12
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
C 1.43654376 0.00000000 0.00000000 C 1.43654376 0.00000000 0.00000000
C -1.43654376 0.00000000 0.00000000 C -1.43654376 0.00000000 0.00000000
C 0.67018012 1.26325165 0.00000000 C 0.67018012 1.26325165 0.00000000
@ -11,4 +11,4 @@ O -2.65968513 0.00000000 0.00000000
H 1.25530716 2.17131386 0.00000000 H 1.25530716 2.17131386 0.00000000
H 1.25530716 -2.17131386 0.00000000 H 1.25530716 -2.17131386 0.00000000
H -1.25530716 2.17131386 0.00000000 H -1.25530716 2.17131386 0.00000000
H -1.25530716 -2.17131386 0.00000000 H -1.25530716 -2.17131386 0.00000000

8
src/eDFT/unrestricted_hybrid_exchange_potential.f90
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@ -50,9 +50,9 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
a0 = 0.20d0 a0 = 0.20d0
aX = 0.72d0 aX = 0.72d0
call unrestricted_lda_exchange_potential('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
nBas,AO,rho,FxLDA,Cx_choice) nBas,AO,rho,FxLDA,Cx_choice)
call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = FxLDA(:,:) & Fx(:,:) = FxLDA(:,:) &
@ -63,7 +63,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
allocate(FxGGA(nBas,nBas)) allocate(FxGGA(nBas,nBas))
call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:) Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
@ -72,7 +72,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
allocate(FxGGA(nBas,nBas)) allocate(FxGGA(nBas,nBas))
call unrestricted_gga_exchange_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:) Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)