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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))
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

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
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
@ -152,6 +152,10 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
end if
! up-down contribution
if(ra > threshold .and. rb > threshold) LZc(2) = LZc(2) -weight(iG)*(decdra + decdrb)*ra*rb
! spin-down contribution
if(rb > threshold) then
@ -165,7 +169,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
if(rbI > threshold) then
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

16
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))
end do
print*,E
else
do iEns=1,nEns
@ -179,14 +177,14 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
end if
do iEns=1,nEns
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
+ kappa(iEns)*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do
! do iEns=1,nEns
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
! end do
print*,E
! print*,E
!------------------------------------------------------------------------
! Excitation energies