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more structure in the code

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This commit is contained in:
Pierre-Francois Loos 2020-07-06 20:57:27 +02:00
parent 1e428400c4
commit b70c4e1f7a
40 changed files with 908 additions and 129 deletions
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8
src/eDFT/GOK_RKS.f90
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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_
! Compute exchange potential ! Compute exchange potential
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), & call restricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:), &
AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:)) ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
! Compute correlation potential ! Compute correlation potential
@ -294,8 +294,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_
! Exchange energy ! Exchange energy
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, & call restricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex) Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
! Correlation energy ! Correlation energy

9
src/eDFT/GOK_UKS.f90
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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
! Compute exchange potential ! Compute exchange potential
do ispin=1,nspin do ispin=1,nspin
call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,nBas,Pw(:,:,ispin),ERI(:,:,:,:), & call unrestricted_exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,nBas,Pw(:,:,ispin), &
AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin)) ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin), &
FxHF(:,:,ispin))
end do end do
! Compute correlation potential ! Compute correlation potential
@ -306,8 +307,8 @@ subroutine GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,aCC_w1,aCC_w
! Exchange energy ! Exchange energy
do ispin=1,nspin do ispin=1,nspin
call exchange_energy(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, & call unrestricted_exchange_energy(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)) Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
end do end do
! Correlation energy ! Correlation energy

4
src/eDFT/B88_gga_exchange_energy.f90 → src/eDFT/UB88_gga_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Compute Becke's 88 GGA exchange energy ! Compute Becke's 88 GGA exchange energy
@ -47,4 +47,4 @@ subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
end do end do
end subroutine B88_gga_exchange_energy end subroutine UB88_gga_exchange_energy

4
src/eDFT/B88_gga_exchange_potential.f90 → src/eDFT/UB88_gga_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Compute Becke's GGA exchange potential ! Compute Becke's GGA exchange potential
@ -62,4 +62,4 @@ subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
end do end do
end do end do
end subroutine B88_gga_exchange_potential end subroutine UB88_gga_exchange_potential

4
src/eDFT/G96_gga_exchange_energy.f90 → src/eDFT/UG96_gga_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Compute Gill's 96 GGA exchange energy ! Compute Gill's 96 GGA exchange energy
@ -46,4 +46,4 @@ subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
end do end do
end subroutine G96_gga_exchange_energy end subroutine UG96_gga_exchange_energy

4
src/eDFT/G96_gga_exchange_potential.f90 → src/eDFT/UG96_gga_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Compute Gill's GGA exchange poential ! Compute Gill's GGA exchange poential
@ -63,4 +63,4 @@ subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
enddo enddo
enddo enddo
end subroutine G96_gga_exchange_potential end subroutine UG96_gga_exchange_potential

10
src/eDFT/eDFT_UKS.f90
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@ -238,9 +238,9 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute exchange potential ! Compute exchange potential
do ispin=1,nspin do ispin=1,nspin
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, & call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), & Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
Fx(:,:,ispin),FxHF(:,:,ispin)) Fx(:,:,ispin),FxHF(:,:,ispin))
end do end do
! Compute correlation potential ! Compute correlation potential
@ -317,8 +317,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Exchange energy ! Exchange energy
do ispin=1,nspin do ispin=1,nspin
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)) Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
end do end do
! Correlation energy ! Correlation energy

2
src/eDFT/huckel_guess.f90
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@ -36,7 +36,7 @@ subroutine huckel_guess(nBas,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
c(:,:) = matmul(X(:,:),cp(:,:)) c(:,:) = matmul(X(:,:),cp(:,:))
call hartree_coulomb(nBas,P,ERI,J) call hartree_coulomb(nBas,P,ERI,J)
call fock_exchange_potential(nBas,P,ERI,K) call restricted_fock_exchange_potential(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)

8
src/eDFT/exchange_derivative_discontinuity.f90 → src/eDFT/restricted_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD) subroutine restricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
! Compute the exchange part of the derivative discontinuity ! Compute the exchange part of the derivative discontinuity
@ -37,13 +37,13 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nG
case(1) case(1)
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:)) call restricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
! GGA functionals ! GGA functionals
case(2) case(2)
call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) call restricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
! Hybrid functionals ! Hybrid functionals
@ -60,4 +60,4 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nG
end select end select
end subroutine exchange_derivative_discontinuity end subroutine restricted_exchange_derivative_discontinuity

16
src/eDFT/exchange_energy.f90 → src/eDFT/restricted_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex) subroutine restricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
! Compute the exchange energy ! Compute the exchange energy
@ -43,7 +43,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
case(1) case(1)
call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA) call restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA)
Ex = ExLDA Ex = ExLDA
@ -51,7 +51,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
case(2) case(2)
call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA) call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
Ex = ExGGA Ex = ExGGA
@ -63,9 +63,9 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
aX = 0.72d0 aX = 0.72d0
aC = 0.81d0 aC = 0.81d0
call lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA) call restricted_lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA)
call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA) call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
call fock_exchange_energy(nBas,P,FxHF,ExHF) call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
Ex = ExLDA & Ex = ExLDA &
+ cX*(ExHF - ExLDA) & + cX*(ExHF - ExLDA) &
@ -75,10 +75,10 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,w
case(666) case(666)
call fock_exchange_energy(nBas,P,FxHF,ExHF) call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
Ex = ExHF Ex = ExHF
end select end select
end subroutine exchange_energy end subroutine restricted_exchange_energy

12
src/eDFT/exchange_individual_energy.f90 → src/eDFT/restricted_exchange_individual_energy.f90
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@ -1,5 +1,5 @@
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & subroutine restricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
ERI,Pw,P,rhow,drhow,rho,drho,Ex) ERI,Pw,P,rhow,drhow,rho,drho,Ex)
! Compute the exchange individual energy ! Compute the exchange individual energy
@ -48,7 +48,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
case(1) case(1)
call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA) call restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
Ex = ExLDA Ex = ExLDA
@ -56,7 +56,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
case(2) case(2)
call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA) call restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
Ex = ExGGA Ex = ExGGA
@ -71,10 +71,10 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
case(666) case(666)
call fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF) call restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
Ex = ExHF Ex = ExHF
end select end select
end subroutine exchange_individual_energy end subroutine restricted_exchange_individual_energy

17
src/eDFT/exchange_potential.f90 → src/eDFT/restricted_exchange_potential.f90
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@ -1,4 +1,5 @@
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF) subroutine restricted_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 ! Compute the exchange potential
@ -47,13 +48,13 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
case(1) case(1)
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx) call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
! GGA functionals ! GGA functionals
case(2) case(2)
call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) call restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Hybrid functionals ! Hybrid functionals
@ -64,9 +65,9 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
cX = 0.20d0 cX = 0.20d0
aX = 0.72d0 aX = 0.72d0
call lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA) call restricted_lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
call gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call restricted_gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call fock_exchange_potential(nBas,P,ERI,FxHF) call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = FxLDA(:,:) & Fx(:,:) = FxLDA(:,:) &
+ cX*(FxHF(:,:) - FxLDA(:,:)) & + cX*(FxHF(:,:) - FxLDA(:,:)) &
@ -76,10 +77,10 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGri
case(666) case(666)
call fock_exchange_potential(nBas,P,ERI,FxHF) call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = FxHF(:,:) Fx(:,:) = FxHF(:,:)
end select end select
end subroutine exchange_potential end subroutine restricted_exchange_potential

25
src/eDFT/restricted_fock_exchange_energy.f90 Normal file
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@ -0,0 +1,25 @@
subroutine restricted_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 = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
end subroutine restricted_fock_exchange_energy

6
src/eDFT/fock_exchange_individual_energy.f90 → src/eDFT/restricted_fock_exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex) subroutine restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
! Compute the Fock exchange potential ! Compute the Fock exchange potential
@ -24,8 +24,8 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
allocate(Fx(nBas,nBas)) allocate(Fx(nBas,nBas))
call fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:)) call restricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) & Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
end subroutine fock_exchange_individual_energy end subroutine restricted_fock_exchange_individual_energy

4
src/eDFT/fock_exchange_potential.f90 → src/eDFT/restricted_fock_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine fock_exchange_potential(nBas,P,ERI,Fx) subroutine restricted_fock_exchange_potential(nBas,P,ERI,Fx)
! Compute the Fock exchange potential ! Compute the Fock exchange potential
@ -33,4 +33,4 @@ subroutine fock_exchange_potential(nBas,P,ERI,Fx)
Fx(:,:) = 0.5d0*Fx(:,:) Fx(:,:) = 0.5d0*Fx(:,:)
end subroutine fock_exchange_potential end subroutine restricted_fock_exchange_potential

6
src/eDFT/gga_exchange_derivative_discontinuity.f90 → src/eDFT/restricted_gga_exchange_derivative_discontinuity.f90
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@ -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 ! 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) select case (DFA)
case ('RB88') case ('B88')
ExDD(:) = 0d0 ExDD(:) = 0d0
@ -37,4 +37,4 @@ subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
end select end select
end subroutine gga_exchange_derivative_discontinuity end subroutine restricted_gga_exchange_derivative_discontinuity

14
src/eDFT/gga_exchange_energy.f90 → src/eDFT/restricted_gga_exchange_energy.f90
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@ -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 ! 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) 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') case ('B88')
call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
case default case default
@ -41,4 +33,4 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
end select end select
end subroutine gga_exchange_energy end subroutine restricted_gga_exchange_energy

6
src/eDFT/gga_exchange_individual_energy.f90 → src/eDFT/restricted_gga_exchange_individual_energy.f90
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@ -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 ! 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) select case (DFA)
case ('RB88') case ('B88')
call RB88_gga_exchange_individual_energy(nGrid,weight(:),rhow(:),drhow(:,:),rho(:),drho(:,:),Ex) 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 select
end subroutine gga_exchange_individual_energy end subroutine restricted_gga_exchange_individual_energy

14
src/eDFT/gga_exchange_potential.f90 → src/eDFT/restricted_gga_exchange_potential.f90
View File

@ -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 ! 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) 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') 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 case default
@ -45,4 +37,4 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
end select end select
end subroutine gga_exchange_potential end subroutine restricted_gga_exchange_potential

7
src/eDFT/restricted_individual_energy.f90
View File

@ -91,8 +91,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns do iEns=1,nEns
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,ERI(:,:,:,:), & call restricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns)) ERI(:,:,:,:),Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -114,7 +114,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
! Compute derivative discontinuities ! 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(:)) call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),EcDD(:))

18
src/eDFT/lda_exchange_derivative_discontinuity.f90 → src/eDFT/restricted_lda_exchange_derivative_discontinuity.f90
View File

@ -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 ! 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) select case (DFA)
case ('US51') case ('S51')
ExDD(:) = 0d0 ExDD(:) = 0d0
case ('RS51') case ('MFL20')
ExDD(:) = 0d0
case ('RMFL20')
call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:)) 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(:)) 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 case default
call print_warning('!!! LDA exchange derivative discontinuity not available !!!') 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 select
end subroutine lda_exchange_derivative_discontinuity end subroutine restricted_lda_exchange_derivative_discontinuity

20
src/eDFT/lda_exchange_energy.f90 → src/eDFT/restricted_lda_exchange_energy.f90
View File

@ -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 ! 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) select case (DFA)
case ('US51') case ('S51')
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
case ('RS51')
call RS51_lda_exchange_energy(nGrid,weight,rho,Ex) 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) 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) 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 case default
call print_warning('!!! LDA exchange functional not available !!!') call print_warning('!!! LDA restricted exchange functional not available !!!')
stop stop
end select end select
end subroutine lda_exchange_energy end subroutine restricted_lda_exchange_energy

18
src/eDFT/lda_exchange_individual_energy.f90 → src/eDFT/restricted_lda_exchange_individual_energy.f90
View File

@ -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 ! 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) select case (DFA)
case ('US51') case ('S51')
call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
case ('RS51')
call RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex) 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) 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) 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 case default
call print_warning('!!! LDA exchange individual energy not available !!!') 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 select
end subroutine lda_exchange_individual_energy end subroutine restricted_lda_exchange_individual_energy

50
src/eDFT/restricted_lda_exchange_potential.f90 Normal file
View 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
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@ -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
View 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
View 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
View 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
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@ -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
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@ -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
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@ -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

40
src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90 Normal file
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@ -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
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@ -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
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@ -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
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@ -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

10
src/eDFT/unrestricted_individual_energy.f90
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@ -135,9 +135,9 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do iEns=1,nEns do iEns=1,nEns
do ispin=1,nspin 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), & Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns)) rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
end do end do
end do end do
@ -192,8 +192,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do ispin=1,nspin 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,:)) rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,:))
end do end do
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)

46
src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 Normal file
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@ -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
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@ -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
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@ -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
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@ -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