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RMFL20 done

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This commit is contained in:
Pierre-Francois Loos 2020-03-17 19:35:00 +01:00
parent c7434afdc2
commit 954e6d2a29
9 changed files with 17 additions and 26 deletions
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3
src/eDFT/GOK_RKS.f90
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@ -236,7 +236,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
! print*,'Done with restricted_correlation_potential'
! Build Fock operator
F(:,:) = Hc(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
@ -280,6 +280,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
! Correlation energy
call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
! print*,'Done with restricted_correlation_energy'
! Total energy

2
src/eDFT/RMFL20_lda_correlation_energy.f90
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@ -49,8 +49,6 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
! LDA-centered functional
EcLDA = 0d0
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
do iEns=1,nEns

17
src/eDFT/RMFL20_lda_correlation_individual_energy.f90
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@ -16,7 +16,6 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
! Local variables
logical :: LDA_centered = .true.
integer :: iEns
double precision :: EcLDA
double precision,allocatable :: aMFL(:,:)
@ -40,27 +39,21 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
aMFL(2,2) = -0.0506019d0
aMFL(3,2) = +0.0331417d0
! Compute correlation energy for ground, singly-excited and doubly-excited states
! Compute correlation energy for ground- and doubly-excited states
do iEns=1,nEns
call restricted_elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
end do
! LDA-centered functional
EcLDA = 0d0
if(LDA_centered) then
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
do iEns=1,nEns
EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
end do
end if
do iEns=1,nEns
EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
end do
! Weight-denpendent functional for ensembles

2
src/eDFT/RVWN5_lda_correlation_energy.f90
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@ -22,7 +22,7 @@ subroutine RVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
! Output variables
double precision :: Ec(nsp)
double precision :: Ec
! Parameters of the functional

3
src/eDFT/print_restricted_individual_energy.f90
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@ -96,12 +96,13 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
write(*,'(A50)') ' Derivative discontinuities (DD) '
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,*)
write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',ExDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',EcDD(iEns), ' au'
write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',ExcDD(iEns),' au'
write(*,*)
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
!------------------------------------------------------------------------
! Total and Excitation energies

6
src/eDFT/restricted_elda_correlation_energy.f90
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@ -16,7 +16,7 @@ subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
! Local variables
integer :: iG
double precision :: r,ec_p
double precision :: r,e
! Output variables
@ -33,9 +33,9 @@ subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
if(r > threshold) then
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
e = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
Ec = Ec + weight(iG)*ec_p*r
Ec = Ec + weight(iG)*e*r
end if

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)*rI*dFcdr
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
end if

6
src/eDFT/restricted_individual_energy.f90
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@ -118,9 +118,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------
do iEns=1,nEns
Exc(iEns) = Ex(iEns) + Ec(iEns)
E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) &
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
Exc(iEns) = Ex(iEns) + Ec(iEns)
E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) &
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
end do
!------------------------------------------------------------------------

2
src/eDFT/restricted_lda_correlation_derivative_discontinuity.f90
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@ -16,8 +16,6 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
! Local variables
double precision :: aC
! Output variables
double precision,intent(out) :: Ec(nEns)