mirror of
https://github.com/pfloos/quack
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LIM
This commit is contained in:
parent
2fdc2b2978
commit
404746ad04
35
input/basis
35
input/basis
@ -1,13 +1,26 @@
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1 3
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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S 3
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S 3
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1 30.1678710 0.15432897
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1 3.1964631 -0.1126487
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2 5.4951153 0.53532814
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2 0.7478133 -0.2295064
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3 1.4871927 0.44463454
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3 0.2199663 1.1869167
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S 3
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1 1.3148331 -0.0999672
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2 0.3055389 0.3995128
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3 0.0993707 0.7001155
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P 3
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P 3
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1 1.3148331 0.1559163
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1 3.1964631 0.0559802
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2 0.3055389 0.6076837
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2 0.7478133 0.2615506
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3 0.0993707 0.3919574
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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D 1
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1 0.4000000 1.0000000
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@ -1,19 +1,19 @@
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# Restricted or unrestricted KS calculation
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# Restricted or unrestricted KS calculation
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GOK-RKS
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LIM-RKS
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# exchange rung:
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# exchange rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RS51,S51,RMFL20
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# LDA = 1: RS51,S51,RMFL20
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# GGA = 2: G96,B88
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# GGA = 2: G96,B88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RMFL20
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1 RS51
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: W38,VWN5,C16,RMFL20
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# LDA = 1: W38,VWN5,C16,RMFL20
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# GGA = 2: LYP
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# GGA = 2: LYP
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# Hybrid = 4: B3LYP
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# Hybrid = 4: B3LYP
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RMFL20
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1 RVWN5
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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35
input/weight
35
input/weight
@ -1,13 +1,26 @@
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1 3
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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S 3
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S 3
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1 30.1678710 0.15432897
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1 3.1964631 -0.1126487
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2 5.4951153 0.53532814
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2 0.7478133 -0.2295064
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3 1.4871927 0.44463454
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3 0.2199663 1.1869167
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S 3
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1 1.3148331 -0.0999672
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2 0.3055389 0.3995128
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3 0.0993707 0.7001155
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P 3
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P 3
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1 1.3148331 0.1559163
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1 3.1964631 0.0559802
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2 0.3055389 0.6076837
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2 0.7478133 0.2615506
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3 0.0993707 0.3919574
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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D 1
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1 0.4000000 1.0000000
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@ -1,5 +1,5 @@
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subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC)
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! Perform restricted Kohn-Sham calculation for ensembles
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -41,7 +41,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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double precision :: EJ
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double precision :: EJ
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double precision :: Ex
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double precision :: Ex
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double precision :: Ec
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double precision :: Ec
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double precision :: Ew
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double precision,allocatable :: eps(:)
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double precision,allocatable :: eps(:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: c(:,:)
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@ -72,6 +71,11 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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integer :: iEns
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integer :: iEns
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! Output variables
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double precision,intent(out) :: Ew
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double precision,intent(out) :: EwGIC
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! Hello world
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! Hello world
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write(*,*)
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write(*,*)
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@ -326,6 +330,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,E(:),Om(:))
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
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end subroutine GOK_RKS
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end subroutine GOK_RKS
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@ -7,7 +7,7 @@ program eDFT
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integer :: nNuc,nBas
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integer :: nNuc,nBas
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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double precision :: ENuc,EKS
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double precision :: ENuc,Ew,EwGIC
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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@ -131,31 +131,48 @@ program eDFT
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute RKS energy
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! Compute GOK-RKS energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(method == 'GOK-RKS') then
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if(method == 'GOK-RKS') then
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call cpu_time(start_KS)
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call cpu_time(start_KS)
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call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
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nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,EwGIC)
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call cpu_time(end_KS)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RKS = ',t_KS,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOC-RKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute RKS energy
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!------------------------------------------------------------------------
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if(method == 'LIM-RKS') then
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call cpu_time(start_KS)
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call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for LIM-RKS = ',t_KS,' seconds'
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write(*,*)
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write(*,*)
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end if
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute UKS energy
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! Compute GOK-UKS energy (BROKEN)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(method == 'GOK-UKS') then
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if(method == 'GOK-UKS') then
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call cpu_time(start_KS)
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call cpu_time(start_KS)
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call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
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nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew)
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call cpu_time(end_KS)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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t_KS = end_KS - start_KS
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@ -1,4 +1,4 @@
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subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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! Print individual energies for eDFT calculation
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! Print individual energies for eDFT calculation
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@ -10,7 +10,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,E
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integer,intent(in) :: nEns
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integer,intent(in) :: nEns
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double precision,intent(in) :: Ew
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double precision,intent(in) :: Ew
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double precision,intent(in) :: EwGOC
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double precision,intent(in) :: EwGIC
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: EV(nEns)
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double precision,intent(in) :: EV(nEns)
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double precision,intent(in) :: EJ(nEns)
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double precision,intent(in) :: EJ(nEns)
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@ -33,7 +33,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,ET,EV,EJ,Ex,Ec,Exc,E
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write(*,'(A60)') ' ENSEMBLE ENERGIES'
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write(*,'(A60)') ' ENSEMBLE ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au'
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write(*,'(A44,F16.10,A3)') ' GOC Ensemble energy: ',EwGOC,' au'
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write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -1,5 +1,5 @@
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
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nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
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nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
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! Compute individual energies as well as excitation energies
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! Compute individual energies as well as excitation energies
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@ -41,7 +41,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Local variables
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! Local variables
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double precision :: EwGOC
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double precision :: ET(nEns)
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double precision :: ET(nEns)
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double precision :: EV(nEns)
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double precision :: EV(nEns)
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double precision :: EJ(nEns)
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double precision :: EJ(nEns)
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@ -56,6 +55,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Output variables
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! Output variables
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double precision,intent(out) :: EwGIC
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double precision,intent(out) :: E(nEns)
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double precision,intent(out) :: E(nEns)
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double precision,intent(out) :: Om(nEns)
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double precision,intent(out) :: Om(nEns)
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@ -130,9 +130,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Total energy with ghost-interaction correction
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! Total energy with ghost-interaction correction
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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EwGOC = 0d0
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EwGIC = 0d0
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do iEns=1,nEns
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do iEns=1,nEns
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EwGOC = EwGOC + wEns(iEns)*E(iEns)
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EwGIC = EwGIC + wEns(iEns)*E(iEns)
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end do
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end do
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -157,7 +157,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Dump results
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! Dump results
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call print_restricted_individual_energy(nEns,Ew,EwGOC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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call print_restricted_individual_energy(nEns,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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