mirror of
https://github.com/pfloos/quack
synced 2024-08-28 23:32:04 +02:00
exchange CC parameters modifications in read_options for all methods
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parent
e8d4938fe5
commit
0d78b5195c
@ -1,12 +1,12 @@
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# Restricted or unrestricted KS calculation
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eDFT-UKS
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 UCC
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1 RCC
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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@ -1,4 +1,4 @@
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subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,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,c)
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -14,6 +14,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: maxSCF
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@ -234,7 +236,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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! Compute exchange potential
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call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
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call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
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AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
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! Compute correlation potential
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@ -292,7 +294,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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! Exchange energy
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call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas, &
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call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
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! Correlation energy
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@ -340,7 +342,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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! Compute individual energies from ensemble energy
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!------------------------------------------------------------------------
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:), &
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nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc,eps(:),Pw(:,:),rhow(:),drhow(:,:), &
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J(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,E(:),Om(:))
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@ -1,4 +1,4 @@
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subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
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subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type, &
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nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
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! Perform unrestricted Kohn-Sham calculation for ensembles
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@ -14,6 +14,8 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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@ -246,7 +248,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Compute exchange potential
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do ispin=1,nspin
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
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AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
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end do
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@ -304,7 +306,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Exchange energy
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do ispin=1,nspin
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
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end do
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@ -355,7 +357,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Compute individual energies from ensemble energy
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!------------------------------------------------------------------------
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call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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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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Fc(:,:,:),P(:,:,:,:),rho(:,:,:),drho(:,:,:,:),E(:),Om(:))
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@ -1,4 +1,4 @@
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subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,aCC_w1,aCC_w2,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -12,6 +12,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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character(len=12),intent(in) :: x_DFA,c_DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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@ -70,7 +72,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,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(1),c)
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!------------------------------------------------------------------------
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@ -91,7 +93,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,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(2),c)
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!------------------------------------------------------------------------
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@ -112,7 +114,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,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(3),c)
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@ -1,5 +1,5 @@
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subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
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aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -14,6 +14,8 @@ subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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integer,intent(in) :: nEns
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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@ -70,7 +72,7 @@ subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,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(1),c)
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!------------------------------------------------------------------------
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@ -91,7 +93,7 @@ subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,nGrid,weight,maxSCF,thresh, &
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,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(2),c)
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!------------------------------------------------------------------------
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@ -112,7 +114,7 @@ subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,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(3),c)
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!------------------------------------------------------------------------
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@ -164,7 +164,7 @@ program eDFT
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if(method == 'GOK-RKS') then
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call cpu_time(start_KS)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,c(:,:))
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call cpu_time(end_KS)
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@ -183,7 +183,7 @@ program eDFT
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call cpu_time(start_KS)
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call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:))
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call cpu_time(end_KS)
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@ -201,7 +201,7 @@ program eDFT
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call cpu_time(start_KS)
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call MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:))
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call cpu_time(end_KS)
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@ -218,7 +218,7 @@ program eDFT
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if(method == 'GOK-UKS') then
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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(:),aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type, &
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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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@ -118,12 +118,6 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aC
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write(*,*)' parameters for w2-dependant exchange functional coefficient '
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write(*,*)'----------------------------------------------------------'
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call matout(3,1,aCC_w2)
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write(*,*)
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write(*,*)'----------------------------------------------------------'
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write(*,*)' Ensemble weights '
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write(*,*)'----------------------------------------------------------'
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call matout(nEns,1,wEns)
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write(*,*)
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! Read KS options
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@ -1,4 +1,4 @@
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
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nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,E,Om)
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! Compute individual energies as well as excitation energies
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@ -13,6 +13,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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@ -89,7 +91,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
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!------------------------------------------------------------------------
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do iEns=1,nEns
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,ERI(:,:,:,:), &
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Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
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end do
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@ -112,7 +114,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),EcDD(:))
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||||
|
||||
|
Loading…
Reference in New Issue
Block a user