From 9bf424feab500b0f699e3a1bf570e34ca57a71b5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 16 Mar 2020 10:48:54 +0100 Subject: [PATCH] rename routines --- ...0_lda_correlation_Levy_Zahariev_shift.f90} | 30 +++++++++---------- ..._correlation_derivative_discontinuity.f90} | 28 ++++++++--------- ...L20_lda_correlation_individual_energy.f90} | 28 ++++++++--------- .../lda_correlation_Levy_Zahariev_shift.f90 | 4 +-- ...a_correlation_derivative_discontinuity.f90 | 4 +-- .../lda_correlation_individual_energy.f90 | 4 +-- 6 files changed, 49 insertions(+), 49 deletions(-) rename src/eDFT/{LF19_lda_correlation_Levy_Zahariev_shift.f90 => MFL20_lda_correlation_Levy_Zahariev_shift.f90} (64%) rename src/eDFT/{LF19_lda_correlation_derivative_discontinuity.f90 => MFL20_lda_correlation_derivative_discontinuity.f90} (63%) rename src/eDFT/{LF19_lda_correlation_individual_energy.f90 => MFL20_lda_correlation_individual_energy.f90} (69%) diff --git a/src/eDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 similarity index 64% rename from src/eDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90 rename to src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 index 9b7b79b..524bce2 100644 --- a/src/eDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90 +++ b/src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 @@ -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 diff --git a/src/eDFT/LF19_lda_correlation_derivative_discontinuity.f90 b/src/eDFT/MFL20_lda_correlation_derivative_discontinuity.f90 similarity index 63% rename from src/eDFT/LF19_lda_correlation_derivative_discontinuity.f90 rename to src/eDFT/MFL20_lda_correlation_derivative_discontinuity.f90 index 12f609c..1814458 100644 --- a/src/eDFT/LF19_lda_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/MFL20_lda_correlation_derivative_discontinuity.f90 @@ -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 diff --git a/src/eDFT/LF19_lda_correlation_individual_energy.f90 b/src/eDFT/MFL20_lda_correlation_individual_energy.f90 similarity index 69% rename from src/eDFT/LF19_lda_correlation_individual_energy.f90 rename to src/eDFT/MFL20_lda_correlation_individual_energy.f90 index 101edf9..9521aee 100644 --- a/src/eDFT/LF19_lda_correlation_individual_energy.f90 +++ b/src/eDFT/MFL20_lda_correlation_individual_energy.f90 @@ -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 diff --git a/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 index cb3229b..d37b7b5 100644 --- a/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 +++ b/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 @@ -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 diff --git a/src/eDFT/lda_correlation_derivative_discontinuity.f90 b/src/eDFT/lda_correlation_derivative_discontinuity.f90 index 86a3310..bc5dd88 100644 --- a/src/eDFT/lda_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/lda_correlation_derivative_discontinuity.f90 @@ -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 diff --git a/src/eDFT/lda_correlation_individual_energy.f90 b/src/eDFT/lda_correlation_individual_energy.f90 index ef5e5b3..4703864 100644 --- a/src/eDFT/lda_correlation_individual_energy.f90 +++ b/src/eDFT/lda_correlation_individual_energy.f90 @@ -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