mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
fix bug in LDA shift
This commit is contained in:
parent
95e10e2ee8
commit
196ac67c26
@ -6,7 +6,7 @@
|
||||
# GGA = 2: RB88
|
||||
# Hybrid = 4
|
||||
# Hartree-Fock = 666
|
||||
1 RMFL20
|
||||
1 RS51
|
||||
# correlation rung:
|
||||
# Hartree = 0
|
||||
# LDA = 1: RVWN5,RMFL20
|
||||
@ -15,7 +15,7 @@
|
||||
# Hartree-Fock = 666
|
||||
1 RMFL20
|
||||
# quadrature grid SG-n
|
||||
3
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine B88_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Compute Becke's GGA exchange potential
|
||||
|
||||
@ -7,9 +7,6 @@ subroutine B88_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
|
@ -236,7 +236,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
|
||||
|
||||
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(:,:)
|
||||
@ -335,9 +335,9 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
|
||||
! Compute individual energies from ensemble energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
|
||||
AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
|
||||
eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
|
||||
Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
|
||||
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
|
||||
nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
|
||||
eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),P(:,:,:), &
|
||||
rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
|
||||
|
||||
end subroutine GOK_RKS
|
||||
|
@ -46,7 +46,7 @@ subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
|
||||
call elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
|
||||
|
||||
end do
|
||||
|
||||
|
@ -48,7 +48,7 @@ subroutine MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,r
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
call elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
|
||||
call elda_correlation_individual_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
|
||||
|
||||
end do
|
||||
|
||||
|
@ -41,7 +41,7 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
|
||||
! Compute correlation energy for ground, singly-excited and doubly-excited states
|
||||
|
||||
do iEns=1,nEns
|
||||
call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
|
||||
call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
|
||||
end do
|
||||
|
||||
EcDD(:) = 0d0
|
||||
|
@ -43,14 +43,19 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
|
||||
! Compute correlation energy for ground and doubly-excited states
|
||||
|
||||
do iEns=1,nEns
|
||||
call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
|
||||
call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
|
||||
end do
|
||||
|
||||
! LDA-centered functional
|
||||
|
||||
if(LDA_centered) then
|
||||
|
||||
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
|
||||
|
||||
if(LDA_centered) EceLDA(:) = EceLDA(:) + EcLDA - EceLDA(1)
|
||||
EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1))
|
||||
EceLDA(1) = EcLDA
|
||||
|
||||
end if
|
||||
|
||||
! Weight-denpendent functional for ensembles
|
||||
|
||||
|
@ -43,14 +43,20 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
|
||||
! 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))
|
||||
call restricted_elda_correlation_individual_energy(aMFL(1:3,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
|
||||
end do
|
||||
|
||||
! LDA-centered functional
|
||||
|
||||
|
||||
if(LDA_centered) then
|
||||
|
||||
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
|
||||
|
||||
if(LDA_centered) EceLDA(:) = EceLDA(:) + EcLDA - EceLDA(1)
|
||||
EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1))
|
||||
EceLDA(1) = EcLDA
|
||||
|
||||
end if
|
||||
|
||||
! Weight-denpendent functional for ensembles
|
||||
|
||||
|
@ -41,20 +41,21 @@ include 'parameters.h'
|
||||
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_potential(aMFL(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,iEns))
|
||||
call restricted_elda_correlation_potential(aMFL(1:3,iEns),nGrid,weight(:),nBas,AO(:,:),rho(:),FceLDA(:,:,iEns))
|
||||
end do
|
||||
|
||||
! LDA-centered functional
|
||||
|
||||
call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
|
||||
if(LDA_centered) then
|
||||
do iEns=1,nEns
|
||||
FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
|
||||
end do
|
||||
|
||||
call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:))
|
||||
|
||||
FceLDA(:,:,2) = FcLDA(:,:) + wEns(2)*(FceLDA(:,:,2) - FceLDA(:,:,1))
|
||||
FceLDA(:,:,1) = FcLDA(:,:)
|
||||
|
||||
end if
|
||||
|
||||
! Weight-denpendent functional for ensembles
|
||||
|
@ -30,7 +30,7 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Parameters of the functional
|
||||
|
||||
a_p = +0.0621814D0/2D0
|
||||
a_p = +0.0621814d0/2d0
|
||||
x0_p = -0.10498d0
|
||||
b_p = +3.72744d0
|
||||
c_p = +12.9352d0
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
|
||||
subroutine elda_correlation_energy(aLF,nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute LDA correlation energy of 2-glomium for various states
|
||||
|
||||
@ -7,8 +7,7 @@ subroutine elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
double precision,intent(in) :: aLF(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid,nspin)
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
|
||||
subroutine elda_correlation_individual_energy(aLF,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation individual energy of 2-glomium for various states
|
||||
|
||||
@ -7,8 +7,7 @@ subroutine elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
double precision,intent(in) :: aLF(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine elda_correlation_potential(nEns,aLF,nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine elda_correlation_potential(aLF,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute LDA correlation energy of 2-glomium for various states
|
||||
|
||||
@ -7,8 +7,7 @@ subroutine elda_correlation_potential(nEns,aLF,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
double precision,intent(in) :: aLF(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
|
||||
ERI,P,FxHF,rhow,drhow,rho,drho,Ex)
|
||||
ERI,P,rhow,drhow,rho,drho,Ex)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
||||
@ -17,7 +17,6 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
@ -66,8 +65,7 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
|
||||
|
||||
case(666)
|
||||
|
||||
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
call fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
call fock_exchange_individual_energy(nBas,P,ERI,ExHF)
|
||||
|
||||
Ex = ExHF
|
||||
|
||||
|
41
src/eDFT/fock_exchange_individual_energy.f90
Normal file
41
src/eDFT/fock_exchange_individual_energy.f90
Normal file
@ -0,0 +1,41 @@
|
||||
subroutine fock_exchange_individual_energy(nBas,P,ERI,Ex)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,la,si
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do nu=1,nBas
|
||||
do mu=1,nBas
|
||||
Fx(mu,nu) = Fx(mu,nu) + P(la,si)*ERI(mu,la,si,nu)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx))
|
||||
|
||||
end subroutine fock_exchange_individual_energy
|
@ -25,7 +25,6 @@ subroutine restricted_elda_correlation_energy(aMFL,nGrid,weight,rho,Ec)
|
||||
! Compute eLDA correlation energy
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
|
||||
subroutine restricted_elda_correlation_individual_energy(aMFL,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation individual energy of 2-glomium for various states
|
||||
|
||||
@ -7,8 +7,7 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: aLF(nEns)
|
||||
double precision,intent(in) :: aMFL(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
@ -36,10 +35,10 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
|
||||
|
||||
if(r > threshold .and. rI > threshold) then
|
||||
|
||||
ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||
|
||||
dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0)
|
||||
dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
|
||||
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
||||
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||
dFcdr = ec_p*dFcdr/(6d0*r)
|
||||
|
||||
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
|
||||
|
@ -37,6 +37,7 @@ subroutine restricted_elda_correlation_potential(aMFL,nGrid,weight,nBas,AO,rho,F
|
||||
if(r > threshold) then
|
||||
|
||||
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||
|
||||
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
||||
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||
dFcdr = ec_p*dFcdr/(6d0*r)
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
|
||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
|
||||
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas, &
|
||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,EwGIC,E,Om)
|
||||
|
||||
! Compute individual energies as well as excitation energies
|
||||
|
||||
@ -15,8 +15,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -35,9 +33,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nEns)
|
||||
|
||||
double precision,intent(in) :: J(nBas,nBas)
|
||||
double precision,intent(in) :: Fx(nBas,nBas)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas)
|
||||
double precision,intent(in) :: Fc(nBas,nBas)
|
||||
|
||||
double precision :: Ew
|
||||
|
||||
@ -95,7 +90,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
do iEns=1,nEns
|
||||
|
||||
call exchange_individual_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
||||
P(:,:,iEns),FxHF(:,:),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
|
||||
end do
|
||||
|
||||
@ -117,7 +112,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
! Compute auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
|
||||
call restricted_auxiliary_energy(nBas,nEns,nO,eps(:),Eaux(:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
@ -160,7 +155,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
||||
Omc(iEns) = Ec(iEns) - Ec(1)
|
||||
Omxc(iEns) = Exc(iEns) - Exc(1)
|
||||
|
||||
Omaux(iEns) = Eaux(iENs) - Eaux(1)
|
||||
Omaux(iEns) = Eaux(iEns) - Eaux(1)
|
||||
|
||||
OmxDD(iEns) = ExDD(iEns) - ExDD(1)
|
||||
OmcDD(iEns) = EcDD(iEns) - EcDD(1)
|
||||
|
@ -29,7 +29,7 @@ subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weig
|
||||
|
||||
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
! marut-Fromager-Loos weight-dependent correlation functional
|
||||
! Marut-Fromager-Loos weight-dependent correlation functional
|
||||
|
||||
case ('RMFL20')
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user