mirror of
https://github.com/pfloos/quack
synced 2024-08-26 22:21:47 +02:00
eLDA correlation potential under work
This commit is contained in:
parent
52fe50f992
commit
871f11ef40
@ -13,7 +13,7 @@
|
||||
# GGA = 2: LYP
|
||||
# Hybrid = 4: B3LYP
|
||||
# Hartree-Fock = 666
|
||||
1 RVWN5
|
||||
1 RMFL20
|
||||
# quadrature grid SG-n
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
|
@ -12,23 +12,22 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid,nspin)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: LDA_centered = .true.
|
||||
integer :: iEns,isp
|
||||
double precision :: EcLDA(nsp)
|
||||
integer :: iEns
|
||||
double precision :: EcLDA
|
||||
double precision,allocatable :: aMFL(:,:)
|
||||
double precision,allocatable :: EceLDA(:,:)
|
||||
double precision,allocatable :: EceLDA(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ec(nsp)
|
||||
double precision :: Ec
|
||||
|
||||
! Allocation
|
||||
|
||||
allocate(aMFL(3,nEns),EceLDA(nsp,nEns))
|
||||
allocate(aMFL(3,nEns),EceLDA(nEns))
|
||||
|
||||
! Parameters for weight-dependent LDA correlation functional
|
||||
|
||||
@ -40,42 +39,34 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
|
||||
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 elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:,:),EceLDA(:,iEns))
|
||||
call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
|
||||
|
||||
end do
|
||||
|
||||
! LDA-centered functional
|
||||
|
||||
EcLDA(:) = 0d0
|
||||
EcLDA = 0d0
|
||||
|
||||
if(LDA_centered) then
|
||||
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
|
||||
|
||||
call VWN5_lda_correlation_energy(nGrid,weight(:),rho(:,:),EcLDA(:))
|
||||
do iEns=1,nEns
|
||||
|
||||
do iEns=1,nEns
|
||||
do isp=1,nsp
|
||||
EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
|
||||
|
||||
EceLDA(isp,iEns) = EceLDA(isp,iEns) + EcLDA(isp) - EceLDA(isp,1)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
end do
|
||||
|
||||
! Weight-denpendent functional for ensembles
|
||||
|
||||
Ec(:) = 0d0
|
||||
Ec = 0d0
|
||||
|
||||
do iEns=1,nEns
|
||||
do isp=1,nsp
|
||||
|
||||
Ec(isp) = Ec(isp) + wEns(iEns)*EceLDA(isp,iEns)
|
||||
Ec = Ec + wEns(iEns)*EceLDA(iEns)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine RMFL20_lda_correlation_energy
|
||||
|
@ -1,6 +1,6 @@
|
||||
subroutine RMFL20_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute Loos-Fromager weight-dependent LDA correlation potential
|
||||
! Compute Marut-Fromager-Loos weight-dependent LDA correlation potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -17,7 +17,6 @@ include 'parameters.h'
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: LDA_centered = .true.
|
||||
integer :: iEns
|
||||
double precision,allocatable :: aMFL(:,:)
|
||||
double precision,allocatable :: FcLDA(:,:)
|
||||
@ -45,7 +44,7 @@ include 'parameters.h'
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
call elda_correlation_potential(nEns,aMFL(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,iEns))
|
||||
call restricted_elda_correlation_potential(nEns,aMFL(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,iEns))
|
||||
|
||||
end do
|
||||
|
||||
@ -53,17 +52,13 @@ include 'parameters.h'
|
||||
|
||||
FcLDA(:,:) = 0d0
|
||||
|
||||
if(LDA_centered) then
|
||||
call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
|
||||
call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
do iEns=1,nEns
|
||||
|
||||
do iEns=1,nEns
|
||||
FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
|
||||
|
||||
FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
end do
|
||||
|
||||
! Weight-denpendent functional for ensembles
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine restricted_elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
|
||||
subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute the restricted LDA correlation energy of 2-glomium for various states
|
||||
|
||||
@ -8,7 +8,7 @@ subroutine restricted_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) :: aMFL(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
@ -33,7 +33,7 @@ subroutine restricted_elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
|
||||
|
||||
if(r > 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))
|
||||
|
||||
Ec = Ec + weight(iG)*ec_p*r
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user