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rename routines

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This commit is contained in:
Pierre-Francois Loos 2020-03-16 10:48:54 +01:00
parent 642a217564
commit 9bf424feab
6 changed files with 49 additions and 49 deletions
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30
src/eDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90 → src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90
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@ -1,6 +1,6 @@
subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
subroutine MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
! Compute Loos-Fromager's LDA contribution to Levy-Zahariev shift
! Compute Marut-Fromager-Loos's LDA contribution to Levy-Zahariev shift
implicit none
@ -19,7 +19,7 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
logical :: LDA_centered = .false.
integer :: iEns
double precision :: EcLZLDA(nsp)
double precision,allocatable :: aLF(:,:)
double precision,allocatable :: aMFL(:,:)
double precision,allocatable :: EcLZeLDA(:,:)
! Output variables
@ -29,27 +29,27 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
! Allocation
allocate(aLF(3,nEns),EcLZeLDA(nsp,nEns))
allocate(aMFL(3,nEns),EcLZeLDA(nsp,nEns))
! Parameters for weight-dependent LDA correlation functional
aLF(1,1) = -0.0238184d0
aLF(2,1) = +0.00575719d0
aLF(3,1) = +0.0830576d0
aMFL(1,1) = -0.0238184d0
aMFL(2,1) = +0.00575719d0
aMFL(3,1) = +0.0830576d0
aLF(1,2) = -0.0282814d0
aLF(2,2) = +0.00340758d0
aLF(3,2) = +0.0663967d0
aMFL(1,2) = -0.0282814d0
aMFL(2,2) = +0.00340758d0
aMFL(3,2) = +0.0663967d0
aLF(1,3) = -0.0144633d0
aLF(2,3) = -0.0504501d0
aLF(3,3) = +0.0331287d0
aMFL(1,3) = -0.0144633d0
aMFL(2,3) = -0.0504501d0
aMFL(3,3) = +0.0331287d0
! Compute correlation energy for ground, singly-excited and doubly-excited states
do iEns=1,nEns
call elda_correlation_Levy_Zahariev_shift(nEns,aLF(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns))
call elda_correlation_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns))
end do
@ -79,4 +79,4 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
enddo
end subroutine LF19_lda_correlation_Levy_Zahariev_shift
end subroutine MFL20_lda_correlation_Levy_Zahariev_shift

28
src/eDFT/LF19_lda_correlation_derivative_discontinuity.f90 → src/eDFT/MFL20_lda_correlation_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
! Compute eLDA correlation part of the derivative discontinuity
@ -16,7 +16,7 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
! Local variables
integer :: iEns,jEns
double precision,allocatable :: aLF(:,:)
double precision,allocatable :: aMFL(:,:)
double precision :: dEc(nsp,nEns)
double precision,external :: Kronecker_delta
@ -26,27 +26,27 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
! Allocation
allocate(aLF(3,nEns))
allocate(aMFL(3,nEns))
! Parameters for weight-dependent LDA correlation functional
aLF(1,1) = -0.0238184d0
aLF(2,1) = +0.00575719d0
aLF(3,1) = +0.0830576d0
aMFL(1,1) = -0.0238184d0
aMFL(2,1) = +0.00575719d0
aMFL(3,1) = +0.0830576d0
aLF(1,2) = -0.0282814d0
aLF(2,2) = +0.00340758d0
aLF(3,2) = +0.0663967d0
aMFL(1,2) = -0.0282814d0
aMFL(2,2) = +0.00340758d0
aMFL(3,2) = +0.0663967d0
aLF(1,3) = -0.0144633d0
aLF(2,3) = -0.0504501d0
aLF(3,3) = +0.0331287d0
aMFL(1,3) = -0.0144633d0
aMFL(2,3) = -0.0504501d0
aMFL(3,3) = +0.0331287d0
! Compute correlation energy for ground, singly-excited and doubly-excited states
do iEns=1,nEns
call elda_correlation_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
end do
@ -60,4 +60,4 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
end do
end do
end subroutine LF19_lda_correlation_derivative_discontinuity
end subroutine MFL20_lda_correlation_derivative_discontinuity

28
src/eDFT/LF19_lda_correlation_individual_energy.f90 → src/eDFT/MFL20_lda_correlation_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
subroutine MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
! Compute eLDA correlation energy
@ -19,7 +19,7 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
logical :: LDA_centered = .false.
integer :: iEns,isp
double precision :: EcLDA(nsp)
double precision,allocatable :: aLF(:,:)
double precision,allocatable :: aMFL(:,:)
double precision,allocatable :: EceLDA(:,:)
! Output variables
@ -28,27 +28,27 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
! Allocation
allocate(aLF(3,nEns),EceLDA(nsp,nEns))
allocate(aMFL(3,nEns),EceLDA(nsp,nEns))
! Parameters for weight-dependent LDA correlation functional
aLF(1,1) = -0.0238184d0
aLF(2,1) = +0.00575719d0
aLF(3,1) = +0.0830576d0
aMFL(1,1) = -0.0238184d0
aMFL(2,1) = +0.00575719d0
aMFL(3,1) = +0.0830576d0
aLF(1,2) = -0.0282814d0
aLF(2,2) = +0.00340758d0
aLF(3,2) = +0.0663967d0
aMFL(1,2) = -0.0282814d0
aMFL(2,2) = +0.00340758d0
aMFL(3,2) = +0.0663967d0
aLF(1,3) = -0.0144633d0
aLF(2,3) = -0.0504501d0
aLF(3,3) = +0.0331287d0
aMFL(1,3) = -0.0144633d0
aMFL(2,3) = -0.0504501d0
aMFL(3,3) = +0.0331287d0
! Compute correlation energy for ground, singly-excited and doubly-excited states
do iEns=1,nEns
call elda_correlation_individual_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
call elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
end do
@ -78,4 +78,4 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
enddo
enddo
end subroutine LF19_lda_correlation_individual_energy
end subroutine MFL20_lda_correlation_individual_energy

4
src/eDFT/lda_correlation_Levy_Zahariev_shift.f90
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@ -37,9 +37,9 @@ subroutine lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,Ec
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
case ('LF19')
case ('MFL20')
call LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:,:),EcLZ(:))
call MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:,:),EcLZ(:))
case default

4
src/eDFT/lda_correlation_derivative_discontinuity.f90
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@ -40,9 +40,9 @@ subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,r
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
case ('LF19')
case ('MFL20')
call LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),Ec(:,:))
call MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),Ec(:,:))
case default

4
src/eDFT/lda_correlation_individual_energy.f90
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@ -37,9 +37,9 @@ subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
case ('LF19')
case ('MFL20')
call LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
call MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
case default