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fix bug in LZc

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This commit is contained in:
Pierre-Francois Loos 2021-12-07 09:41:14 +01:00
parent bbe1c4b2ff
commit 20dc79e533
3 changed files with 27 additions and 25 deletions
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2
src/eDFT/US51_lda_exchange_individual_energy.f90
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@ -48,7 +48,7 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
rI = max(0d0,rho(iG,ispin,iEns)) rI = max(0d0,rho(iG,ispin,iEns))
if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e + dedr*r)*rI
end do end do

8
src/eDFT/UVWN5_lda_correlation_individual_energy.f90
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@ -144,7 +144,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
if(raI > threshold) then if(raI > threshold) then
Ec(1,iEns) = Ec(1,iEns) + weight(iG)*(ec_z + decdra*ra)*raI Ec(1,iEns) = Ec(1,iEns) + weight(iG)*(ec_z + decdra*ra)*raI
Ec(2,iEns) = Ec(2,iEns) + weight(iG)*decdra*rb*raI if(rb > threshold) Ec(2,iEns) = Ec(2,iEns) + weight(iG)*decdra*rb*raI
end if end if
@ -152,6 +152,10 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
end if end if
! up-down contribution
if(ra > threshold .and. rb > threshold) LZc(2) = LZc(2) -weight(iG)*(decdra + decdrb)*ra*rb
! spin-down contribution ! spin-down contribution
if(rb > threshold) then if(rb > threshold) then
@ -165,7 +169,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
if(rbI > threshold) then if(rbI > threshold) then
Ec(3,iEns) = Ec(3,iEns) + weight(iG)*(ec_z + decdrb*rb)*rbI Ec(3,iEns) = Ec(3,iEns) + weight(iG)*(ec_z + decdrb*rb)*rbI
Ec(2,iEns) = Ec(2,iEns) + weight(iG)*decdrb*ra*rbI if(ra > threshold) Ec(2,iEns) = Ec(2,iEns) + weight(iG)*decdrb*ra*rbI
end if end if

42
src/eDFT/unrestricted_individual_energy.f90
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@ -167,8 +167,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do end do
print*,E
else else
do iEns=1,nEns do iEns=1,nEns
@ -179,14 +177,14 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
end if end if
do iEns=1,nEns ! do iEns=1,nEns
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) & ! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) & ! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
+ kappa(iEns)*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) & ! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) ! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do ! end do
print*,E ! print*,E
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Excitation energies ! Excitation energies
@ -196,29 +194,29 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
Om(iEns) = E(iEns) - E(1) Om(iEns) = E(iEns) - E(1)
OmH(iEns) = sum(EH(:,iEns)) - sum(EH(:,1)) OmH(iEns) = sum(EH(:,iEns)) - sum(EH(:,1))
Omx(iEns) = sum(Ex(:,iEns)) - sum(Ex(:,1)) Omx(iEns) = sum(Ex(:,iEns)) - sum(Ex(:,1))
Omc(iEns) = sum(Ec(:,iEns)) - sum(Ec(:,1)) Omc(iEns) = sum(Ec(:,iEns)) - sum(Ec(:,1))
Omaux(iEns) = sum(Eaux(:,iEns)) - sum(Eaux(:,1)) Omaux(iEns) = sum(Eaux(:,iEns)) - sum(Eaux(:,1))
OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1)) OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1))
OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1)) OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1))
end do end do
if(doNcentered) then if(doNcentered) then
do iEns=1,nEns do iEns=1,nEns
OmH(iEns) = OmH(iEns) + (kappa(iEns) - kappa(1))*sum(LZH(:)) OmH(iEns) = OmH(iEns) + (kappa(iEns) - kappa(1))*sum(LZH(:))
Omx(iEns) = Omx(iEns) + (kappa(iEns) - kappa(1))*sum(LZx(:)) Omx(iEns) = Omx(iEns) + (kappa(iEns) - kappa(1))*sum(LZx(:))
Omc(iEns) = Omc(iEns) + (kappa(iEns) - kappa(1))*sum(LZc(:)) Omc(iEns) = Omc(iEns) + (kappa(iEns) - kappa(1))*sum(LZc(:))
Omaux(iEns) = Omaux(iEns) & Omaux(iEns) = Omaux(iEns) &
+ (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) + (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)))
OmxDD(iEns) = kappa(iEns)*sum(ExDD(:,iEns)) - kappa(1)*sum(ExDD(:,1)) OmxDD(iEns) = kappa(iEns)*sum(ExDD(:,iEns)) - kappa(1)*sum(ExDD(:,1))
OmcDD(iEns) = kappa(iEns)*sum(EcDD(:,iEns)) - kappa(1)*sum(EcDD(:,1)) OmcDD(iEns) = kappa(iEns)*sum(EcDD(:,iEns)) - kappa(1)*sum(EcDD(:,1))
end do end do