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minor bug

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This commit is contained in:
Pierre-Francois Loos 2020-03-30 23:51:47 +02:00
parent bbc121c992
commit 9e8eeb4522
5 changed files with 7 additions and 11 deletions
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6
input/dft
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@ -6,19 +6,19 @@
# GGA = 2: RB88
# Hybrid = 4
# Hartree-Fock = 666
666 HF
1 RMFL20
# correlation rung:
# Hartree = 0
# LDA = 1: RVWN5,RMFL20
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
666 HF
1 RMFL20
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.0000
0.5000
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1

6
src/eDFT/RMFL20_lda_exchange_derivative_discontinuity.f90
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@ -32,9 +32,7 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
! Compute correlation energy for ground- and doubly-excited states
do iEns=1,nEns
call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns))
end do
ExDD(:) = 0d0
@ -42,9 +40,7 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
do iEns=1,nEns
do jEns=1,nEns
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))* &
(dExdw(jEns) - dExdw(1))
! (cos(2d0*pi*wEns(jEns)) + 1d0)
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1))
end do
end do

2
src/eDFT/RVWN5_lda_correlation_individual_energy.f90
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@ -66,7 +66,7 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
decdra_p = drsdra*dxdrs*decdx_p
Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
end if

2
src/eDFT/print_restricted_individual_energy.f90
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@ -153,7 +153,7 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Om(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'

2
src/eDFT/restricted_elda_correlation_individual_energy.f90
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@ -43,7 +43,7 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
dFcdr = ec_p*dFcdr/(6d0*r)
dFcdr = ec_p + dFcdr*r
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
end if