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https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
removing aCC_w
This commit is contained in:
parent
ed05965399
commit
851ac5eb46
@ -19,11 +19,11 @@
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# Number of states in ensemble (nEns)
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2
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# occupation numbers
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -177,7 +177,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdr = 0d0
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if(ra > threshold) decdr = decdr + decdra
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! if(rb > threshold) decdr = decdr + decdrb
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if(rb > threshold) decdr = decdr + decdrb
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Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
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@ -1,4 +1,4 @@
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subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,&
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subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange part of the derivative discontinuity
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@ -12,8 +12,8 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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integer,intent(in) :: DFA
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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) :: rhow(nGrid)
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@ -41,7 +41,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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case(1)
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call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),&
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call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
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rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
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! GGA functionals
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@ -59,7 +59,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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case(4)
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call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),&
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call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
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rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
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end select
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@ -1,4 +1,4 @@
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subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
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subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
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ERI,Pw,P,rhow,drhow,rho,drho,Cx_choice,doNcentered,kappa,Ex)
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! Compute the exchange individual energy
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@ -13,8 +13,8 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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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@ -45,7 +45,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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case(1)
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call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
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call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
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rhow,rho,Cx_choice,doNcentered,kappa,Ex)
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! GGA functionals
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@ -1,4 +1,4 @@
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subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,&
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subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange part of the derivative discontinuity for hybrid functionals
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@ -11,8 +11,8 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
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integer,intent(in) :: DFA
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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@ -1,4 +1,4 @@
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subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, &
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subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
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rho,drho,Ex,Cx_choice)
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! Compute the exchange energy for hybrid functionals
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@ -12,8 +12,8 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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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@ -43,7 +43,7 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
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a0 = 0.20d0
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aX = 0.72d0
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call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
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call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
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rho,ExLDA,Cx_choice)
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call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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@ -1,4 +1,4 @@
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subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
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subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
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ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
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! Compute the exchange potential for hybrid functionals
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@ -12,8 +12,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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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@ -50,7 +50,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
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a0 = 0.20d0
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aX = 0.72d0
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call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
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call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, &
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nBas,AO,rho,FxLDA,Cx_choice)
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call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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@ -1,4 +1,4 @@
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subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,dAO, &
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subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
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T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,&
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Cx_choice,doNcentered)
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@ -14,8 +14,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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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@ -156,7 +156,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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do iEns=1,nEns
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do ispin=1,nspin
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call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
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call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
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Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
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rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), &
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Ex(ispin,iEns))
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@ -185,7 +185,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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do ispin=1,nspin
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call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
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call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
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rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
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end do
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@ -1,4 +1,4 @@
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subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,&
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subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange LDA part of the derivative discontinuity
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@ -11,8 +11,8 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
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integer,intent(in) :: DFA
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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@ -38,7 +38,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
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case (2)
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call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),&
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call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight(:),rhow(:),&
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Cx_choice,doNcentered,kappa,ExDD(:))
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case default
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@ -1,4 +1,4 @@
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subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
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subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,&
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Cx_choice,doNcentered,kappa,Ex)
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! Compute LDA exchange energy for individual states
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@ -12,8 +12,8 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
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integer,intent(in) :: DFA
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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) :: rhow(nGrid)
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@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
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case (2)
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call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
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call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,&
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Cx_choice,doNcentered,kappa,Ex)
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case default
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