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Pierre-Francois Loos 2020-03-16 22:10:42 +01:00
parent 0a2211fa4c
commit b9d0e40407
4 changed files with 4 additions and 44 deletions
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11
src/eDFT/individual_energy.f90
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@ -44,7 +44,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
double precision :: EJ(nsp,nEns)
double precision :: Ex(nspin,nEns)
double precision :: Ec(nsp,nEns)
double precision :: EcLZ(nsp)
double precision :: EcDD(nsp,nEns)
double precision,external :: trace_matrix
@ -118,12 +117,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
end do
!------------------------------------------------------------------------
! Compute Levy-Zahariev shift
!------------------------------------------------------------------------
call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:,:),drho(:,:,:,:),EcLZ(:))
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------
@ -136,7 +129,7 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
do iEns=1,nEns
E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcLZ(:)) + sum(EcDD(:,iEns))
+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns))
end do
!------------------------------------------------------------------------
@ -151,6 +144,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
! Dump results
!------------------------------------------------------------------------
call print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
call print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
end subroutine individual_energy

12
src/eDFT/print_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
! Print individual energies for eDFT calculation
@ -11,7 +11,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
double precision,intent(in) :: EJ(nsp,nEns)
double precision,intent(in) :: Ex(nspin,nEns)
double precision,intent(in) :: Ec(nsp,nEns)
double precision,intent(in) :: EcLZ(nsp)
double precision,intent(in) :: EcDD(nsp,nEns)
double precision,intent(in) :: E(nEns)
double precision,intent(in) :: Om(nEns)
@ -59,15 +58,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute Levy-Zahariev shift
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,2X,2X,F16.10,A3)') ' Levy-Zahariev shifts: ',sum(EcLZ(:)),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------

14
src/eDFT/print_restricted_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,ExcLZ,ExDD,EcDD,ExcDD,E,Om)
subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E,Om)
! Print individual energies for eDFT calculation
@ -12,7 +12,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,
double precision,intent(in) :: EV(nEns)
double precision,intent(in) :: EJ(nEns)
double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns)
double precision,intent(in) :: ExLZ,EcLZ,ExcLZ
double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
double precision,intent(in) :: E(nEns)
double precision,intent(in) :: Om(nEns)
@ -86,17 +85,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute Levy-Zahariev shift
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,2X,2X,F16.10,A3)') ' x Levy-Zahariev shifts: ',ExLZ, ' au'
write(*,'(A40,2X,2X,F16.10,A3)') ' c Levy-Zahariev shifts: ',EcLZ, ' au'
write(*,'(A40,2X,2X,F16.10,A3)') ' xc Levy-Zahariev shifts: ',ExcLZ,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------

11
src/eDFT/restricted_individual_energy.f90
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@ -43,7 +43,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
double precision :: EV(nEns)
double precision :: EJ(nEns)
double precision :: Ex(nEns),Ec(nEns),Exc(nEns)
double precision :: ExLZ,EcLZ,ExcLZ
double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
double precision,external :: trace_matrix
@ -102,16 +101,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
end do
!------------------------------------------------------------------------
! Compute Levy-Zahariev shift
!------------------------------------------------------------------------
! call exchange_Levy_Zahariev_shift(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),ExLZ)
! call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcLZ)
! ExcLZ = ExLZ + ExLZ
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------