mirror of
https://github.com/pfloos/quack
synced 2024-08-27 14:41:45 +02:00
more structure in the code
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@ -236,8 +236,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_
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! Compute exchange potential
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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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call restricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:), &
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ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
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! Compute correlation potential
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@ -294,7 +294,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_
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! Exchange energy
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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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call restricted_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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@ -248,8 +248,9 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,aCC_w1,aCC_w
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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(:),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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call unrestricted_exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,nBas,Pw(:,:,ispin), &
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ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin), &
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FxHF(:,:,ispin))
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end do
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! Compute correlation potential
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@ -306,7 +307,7 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,aCC_w1,aCC_w
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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(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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call unrestricted_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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@ -1,4 +1,4 @@
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subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute Becke's 88 GGA exchange energy
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@ -47,4 +47,4 @@ subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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end do
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end subroutine B88_gga_exchange_energy
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end subroutine UB88_gga_exchange_energy
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@ -1,4 +1,4 @@
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subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute Becke's GGA exchange potential
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@ -62,4 +62,4 @@ subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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end do
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end do
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end subroutine B88_gga_exchange_potential
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end subroutine UB88_gga_exchange_potential
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@ -1,4 +1,4 @@
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subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute Gill's 96 GGA exchange energy
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@ -46,4 +46,4 @@ subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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end do
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end subroutine G96_gga_exchange_energy
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end subroutine UG96_gga_exchange_energy
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@ -1,4 +1,4 @@
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subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute Gill's GGA exchange poential
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@ -63,4 +63,4 @@ subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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enddo
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enddo
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end subroutine G96_gga_exchange_potential
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end subroutine UG96_gga_exchange_potential
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@ -238,7 +238,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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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,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
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Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
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Fx(:,:,ispin),FxHF(:,:,ispin))
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end do
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@ -317,7 +317,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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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,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
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call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,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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@ -36,7 +36,7 @@ subroutine huckel_guess(nBas,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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c(:,:) = matmul(X(:,:),cp(:,:))
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call hartree_coulomb(nBas,P,ERI,J)
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call fock_exchange_potential(nBas,P,ERI,K)
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call restricted_fock_exchange_potential(nBas,P,ERI,K)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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@ -1,4 +1,4 @@
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subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
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subroutine restricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
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! Compute the exchange part of the derivative discontinuity
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@ -37,13 +37,13 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nG
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case(1)
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call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
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call restricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
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! GGA functionals
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case(2)
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call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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call restricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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! Hybrid functionals
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@ -60,4 +60,4 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nG
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end select
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end subroutine exchange_derivative_discontinuity
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end subroutine restricted_exchange_derivative_discontinuity
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@ -1,4 +1,4 @@
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subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
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subroutine restricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
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! Compute the exchange energy
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@ -43,7 +43,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
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case(1)
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call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA)
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call restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA)
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Ex = ExLDA
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@ -51,7 +51,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
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case(2)
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call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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Ex = ExGGA
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@ -63,9 +63,9 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
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aX = 0.72d0
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aC = 0.81d0
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call lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA)
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call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call fock_exchange_energy(nBas,P,FxHF,ExHF)
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call restricted_lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA)
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call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExLDA &
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+ cX*(ExHF - ExLDA) &
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@ -75,10 +75,10 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
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case(666)
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call fock_exchange_energy(nBas,P,FxHF,ExHF)
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call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExHF
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end select
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end subroutine exchange_energy
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end subroutine restricted_exchange_energy
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@ -1,4 +1,4 @@
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subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
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subroutine restricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
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ERI,Pw,P,rhow,drhow,rho,drho,Ex)
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! Compute the exchange individual energy
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@ -48,7 +48,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
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case(1)
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call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
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call restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
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Ex = ExLDA
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@ -56,7 +56,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
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case(2)
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call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
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call restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
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Ex = ExGGA
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@ -71,10 +71,10 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
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case(666)
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call fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
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call restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
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Ex = ExHF
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end select
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end subroutine exchange_individual_energy
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end subroutine restricted_exchange_individual_energy
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@ -1,4 +1,5 @@
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subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
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subroutine restricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
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ERI,AO,dAO,rho,drho,Fx,FxHF)
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! Compute the exchange potential
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@ -47,13 +48,13 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
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case(1)
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call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
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call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
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! GGA functionals
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case(2)
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call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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call restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Hybrid functionals
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@ -64,9 +65,9 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
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cX = 0.20d0
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aX = 0.72d0
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call lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
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call gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call fock_exchange_potential(nBas,P,ERI,FxHF)
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call restricted_lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
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call restricted_gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = FxLDA(:,:) &
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+ cX*(FxHF(:,:) - FxLDA(:,:)) &
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@ -76,10 +77,10 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
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case(666)
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call fock_exchange_potential(nBas,P,ERI,FxHF)
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call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = FxHF(:,:)
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end select
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end subroutine exchange_potential
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end subroutine restricted_exchange_potential
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25
src/eDFT/restricted_fock_exchange_energy.f90
Normal file
25
src/eDFT/restricted_fock_exchange_energy.f90
Normal file
@ -0,0 +1,25 @@
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subroutine restricted_fock_exchange_energy(nBas,P,Fx,Ex)
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! Compute the (exact) Fock exchange energy
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: Fx(nBas,nBas)
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! Local variables
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: Ex
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! Compute HF exchange energy
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Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
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end subroutine restricted_fock_exchange_energy
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@ -1,4 +1,4 @@
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subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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subroutine restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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! Compute the Fock exchange potential
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@ -24,8 +24,8 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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allocate(Fx(nBas,nBas))
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call fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
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call restricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
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Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
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end subroutine fock_exchange_individual_energy
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end subroutine restricted_fock_exchange_individual_energy
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subroutine fock_exchange_potential(nBas,P,ERI,Fx)
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subroutine restricted_fock_exchange_potential(nBas,P,ERI,Fx)
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! Compute the Fock exchange potential
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|
||||
@ -33,4 +33,4 @@ subroutine fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
|
||||
Fx(:,:) = 0.5d0*Fx(:,:)
|
||||
|
||||
end subroutine fock_exchange_potential
|
||||
end subroutine restricted_fock_exchange_potential
|
@ -1,4 +1,4 @@
|
||||
subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
subroutine restricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
|
||||
! Compute the exchange GGA part of the derivative discontinuity
|
||||
|
||||
@ -26,7 +26,7 @@ subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('RB88')
|
||||
case ('B88')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
@ -37,4 +37,4 @@ subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
|
||||
|
||||
end select
|
||||
|
||||
end subroutine gga_exchange_derivative_discontinuity
|
||||
end subroutine restricted_gga_exchange_derivative_discontinuity
|
@ -1,4 +1,4 @@
|
||||
subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
subroutine restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select GGA exchange functional for energy calculation
|
||||
|
||||
@ -22,17 +22,9 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
|
||||
call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('RB88')
|
||||
|
||||
call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
@ -41,4 +33,4 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine gga_exchange_energy
|
||||
end subroutine restricted_gga_exchange_energy
|
@ -1,4 +1,4 @@
|
||||
subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
|
||||
subroutine restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
|
||||
|
||||
! Compute GGA exchange energy for individual states
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('RB88')
|
||||
case ('B88')
|
||||
|
||||
call RB88_gga_exchange_individual_energy(nGrid,weight(:),rhow(:),drhow(:,:),rho(:),drho(:,:),Ex)
|
||||
|
||||
@ -36,4 +36,4 @@ subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,
|
||||
|
||||
end select
|
||||
|
||||
end subroutine gga_exchange_individual_energy
|
||||
end subroutine restricted_gga_exchange_individual_energy
|
@ -1,4 +1,4 @@
|
||||
subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
subroutine restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Select GGA exchange functional for potential calculation
|
||||
|
||||
@ -26,17 +26,9 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
|
||||
call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('RB88')
|
||||
|
||||
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
@ -45,4 +37,4 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
||||
|
||||
end select
|
||||
|
||||
end subroutine gga_exchange_potential
|
||||
end subroutine restricted_gga_exchange_potential
|
@ -91,8 +91,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
||||
Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
call restricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
|
||||
ERI(:,:,:,:),Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
@ -114,7 +114,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
call restricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:), &
|
||||
rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),EcDD(:))
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
|
||||
subroutine restricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
|
||||
|
||||
! Compute the exchange LDA part of the derivative discontinuity
|
||||
|
||||
@ -28,26 +28,18 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGr
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('US51')
|
||||
case ('S51')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('RS51')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('RMFL20')
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case ('RCC')
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange derivative discontinuity not available !!!')
|
||||
@ -55,4 +47,4 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGr
|
||||
|
||||
end select
|
||||
|
||||
end subroutine lda_exchange_derivative_discontinuity
|
||||
end subroutine restricted_lda_exchange_derivative_discontinuity
|
@ -1,4 +1,4 @@
|
||||
subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
subroutine restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
|
||||
! Select LDA exchange functional
|
||||
|
||||
@ -25,31 +25,23 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,we
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('US51')
|
||||
|
||||
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case ('RS51')
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case ('RMFL20')
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
case ('RCC')
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
call print_warning('!!! LDA restricted exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine lda_exchange_energy
|
||||
end subroutine restricted_lda_exchange_energy
|
@ -1,4 +1,4 @@
|
||||
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
subroutine restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
@ -26,26 +26,18 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('US51')
|
||||
|
||||
call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('RS51')
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('RMFL20')
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('RCC')
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('UCC')
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange individual energy not available !!!')
|
||||
@ -53,4 +45,4 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_
|
||||
|
||||
end select
|
||||
|
||||
end subroutine lda_exchange_individual_energy
|
||||
end subroutine restricted_lda_exchange_individual_energy
|
50
src/eDFT/restricted_lda_exchange_potential.f90
Normal file
50
src/eDFT/restricted_lda_exchange_potential.f90
Normal file
@ -0,0 +1,50 @@
|
||||
subroutine restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Select exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_exchange_potential
|
63
src/eDFT/unrestricted_exchange_derivative_discontinuity.f90
Normal file
63
src/eDFT/unrestricted_exchange_derivative_discontinuity.f90
Normal file
@ -0,0 +1,63 @@
|
||||
subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
|
||||
stop
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_derivative_discontinuity
|
84
src/eDFT/unrestricted_exchange_energy.f90
Normal file
84
src/eDFT/unrestricted_exchange_energy.f90
Normal file
@ -0,0 +1,84 @@
|
||||
subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
|
||||
|
||||
! Compute the exchange energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ExLDA,ExGGA,ExHF
|
||||
double precision :: cX,aX,aC
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ex = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA)
|
||||
|
||||
Ex = ExLDA
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
|
||||
Ex = ExGGA
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
cX = 0.20d0
|
||||
aX = 0.72d0
|
||||
aC = 0.81d0
|
||||
|
||||
call unrestricted_lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA)
|
||||
call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExLDA &
|
||||
+ cX*(ExHF - ExLDA) &
|
||||
+ aX*(ExGGA - ExLDA)
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExHF
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_energy
|
80
src/eDFT/unrestricted_exchange_individual_energy.f90
Normal file
80
src/eDFT/unrestricted_exchange_individual_energy.f90
Normal file
@ -0,0 +1,80 @@
|
||||
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
||||
ERI,Pw,P,rhow,drhow,rho,drho,Ex)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ExLDA
|
||||
double precision :: ExGGA
|
||||
double precision :: ExHF
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ex = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
|
||||
|
||||
Ex = ExLDA
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
|
||||
|
||||
Ex = ExGGA
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! Individual energies NYI for Hybrids !!!')
|
||||
stop
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
|
||||
|
||||
Ex = ExHF
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_individual_energy
|
86
src/eDFT/unrestricted_exchange_potential.f90
Normal file
86
src/eDFT/unrestricted_exchange_potential.f90
Normal file
@ -0,0 +1,86 @@
|
||||
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
|
||||
ERI,AO,dAO,rho,drho,Fx,FxHF)
|
||||
|
||||
! Compute the exchange potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: FxLDA(:,:),FxGGA(:,:)
|
||||
double precision :: cX,aX
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
|
||||
|
||||
cX = 0.20d0
|
||||
aX = 0.72d0
|
||||
|
||||
call unrestricted_lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
|
||||
call unrestricted_gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = FxLDA(:,:) &
|
||||
+ cX*(FxHF(:,:) - FxLDA(:,:)) &
|
||||
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = FxHF(:,:)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_potential
|
25
src/eDFT/unrestricted_fock_exchange_energy.f90
Normal file
25
src/eDFT/unrestricted_fock_exchange_energy.f90
Normal file
@ -0,0 +1,25 @@
|
||||
subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
|
||||
|
||||
! Compute the (exact) Fock exchange energy
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: Fx(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute HF exchange energy
|
||||
|
||||
Ex = trace_matrix(nBas,matmul(P,Fx))
|
||||
|
||||
end subroutine unrestricted_fock_exchange_energy
|
31
src/eDFT/unrestricted_fock_exchange_individual_energy.f90
Normal file
31
src/eDFT/unrestricted_fock_exchange_individual_energy.f90
Normal file
@ -0,0 +1,31 @@
|
||||
subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
|
||||
call unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
|
||||
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
|
||||
|
||||
end subroutine unrestricted_fock_exchange_individual_energy
|
34
src/eDFT/unrestricted_fock_exchange_potential.f90
Normal file
34
src/eDFT/unrestricted_fock_exchange_potential.f90
Normal file
@ -0,0 +1,34 @@
|
||||
subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,la,si
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do nu=1,nBas
|
||||
do mu=1,nBas
|
||||
Fx(mu,nu) = Fx(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine unrestricted_fock_exchange_potential
|
@ -0,0 +1,40 @@
|
||||
subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
|
||||
! Compute the exchange GGA part of the derivative discontinuity
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('B88')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange derivative discontinuity not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_derivative_discontinuity
|
40
src/eDFT/unrestricted_gga_exchange_energy.f90
Normal file
40
src/eDFT/unrestricted_gga_exchange_energy.f90
Normal file
@ -0,0 +1,40 @@
|
||||
subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select GGA exchange functional for energy calculation
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
|
||||
call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_energy
|
35
src/eDFT/unrestricted_gga_exchange_individual_energy.f90
Normal file
35
src/eDFT/unrestricted_gga_exchange_individual_energy.f90
Normal file
@ -0,0 +1,35 @@
|
||||
subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
|
||||
|
||||
! Compute GGA exchange energy for individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange individual energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_individual_energy
|
44
src/eDFT/unrestricted_gga_exchange_potential.f90
Normal file
44
src/eDFT/unrestricted_gga_exchange_potential.f90
Normal file
@ -0,0 +1,44 @@
|
||||
subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Select GGA exchange functional for potential calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(3,nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Select GGA exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
|
||||
call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange potential not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_potential
|
@ -135,7 +135,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
|
||||
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
|
||||
Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
|
||||
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
|
||||
end do
|
||||
@ -192,7 +192,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
|
||||
do ispin=1,nspin
|
||||
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
|
||||
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
|
||||
rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,:))
|
||||
end do
|
||||
|
||||
|
@ -0,0 +1,46 @@
|
||||
subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
|
||||
|
||||
! Compute the exchange LDA part of the derivative discontinuity
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('CC')
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange derivative discontinuity not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_derivative_discontinuity
|
43
src/eDFT/unrestricted_lda_exchange_energy.f90
Normal file
43
src/eDFT/unrestricted_lda_exchange_energy.f90
Normal file
@ -0,0 +1,43 @@
|
||||
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
|
||||
! Select LDA exchange functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_energy
|
44
src/eDFT/unrestricted_lda_exchange_individual_energy.f90
Normal file
44
src/eDFT/unrestricted_lda_exchange_individual_energy.f90
Normal file
@ -0,0 +1,44 @@
|
||||
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange individual energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_individual_energy
|
46
src/eDFT/unrestricted_lda_exchange_potential.f90
Normal file
46
src/eDFT/unrestricted_lda_exchange_potential.f90
Normal file
@ -0,0 +1,46 @@
|
||||
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Select exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_potential
|
Loading…
Reference in New Issue
Block a user