From 0a2211fa4c02a83a9a29e791d612108cac73d1ec Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 16 Mar 2020 22:08:33 +0100 Subject: [PATCH] rm LZ --- ...20_lda_correlation_Levy_Zahariev_shift.f90 | 82 -------- ...MFL20_lda_exchange_Levy_Zahariev_shift.f90 | 70 ------ ...20_lda_correlation_Levy_Zahariev_shift.f90 | 78 ------- ...N5_lda_correlation_Levy_Zahariev_shift.f90 | 74 ------- ...N5_lda_correlation_Levy_Zahariev_shift.f90 | 199 ------------------ ...38_lda_correlation_Levy_Zahariev_shift.f90 | 56 ----- src/eDFT/correlation_Levy_Zahariev_shift.f90 | 69 ------ .../elda_correlation_Levy_Zahariev_shift.f90 | 62 ------ src/eDFT/exchange_Levy_Zahariev_shift.f90 | 63 ------ .../lda_correlation_Levy_Zahariev_shift.f90 | 51 ----- src/eDFT/lda_exchange_Levy_Zahariev_shift.f90 | 42 ---- ...ricted_correlation_Levy_Zahariev_shift.f90 | 69 ------ ...d_elda_correlation_Levy_Zahariev_shift.f90 | 48 ----- ...ed_lda_correlation_Levy_Zahariev_shift.f90 | 45 ---- 14 files changed, 1008 deletions(-) delete mode 100644 src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/W38_lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/elda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/exchange_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/lda_exchange_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90 delete mode 100644 src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90 diff --git a/src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 524bce2..0000000 --- a/src/eDFT/MFL20_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,82 +0,0 @@ -subroutine MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ) - -! Compute Marut-Fromager-Loos's LDA contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: wEns(nEns) - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid,nspin) - -! Local variables - - logical :: LDA_centered = .false. - integer :: iEns - double precision :: EcLZLDA(nsp) - double precision,allocatable :: aMFL(:,:) - double precision,allocatable :: EcLZeLDA(:,:) - -! Output variables - - double precision,intent(out) :: EcLZ(nsp) - - -! Allocation - - allocate(aMFL(3,nEns),EcLZeLDA(nsp,nEns)) - -! Parameters for weight-dependent LDA correlation functional - - aMFL(1,1) = -0.0238184d0 - aMFL(2,1) = +0.00575719d0 - aMFL(3,1) = +0.0830576d0 - - aMFL(1,2) = -0.0282814d0 - aMFL(2,2) = +0.00340758d0 - aMFL(3,2) = +0.0663967d0 - - 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,aMFL(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns)) - - end do - -! LDA-centered functional - - EcLZLDA(:) = 0d0 - - if(LDA_centered) then - - call VWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:,:),EcLZLDA(:)) - - do iEns=1,nEns - - EcLZeLDA(:,iEns) = EcLZeLDA(:,iEns) + EcLZLDA(:)- EcLZeLDA(:,1) - - end do - - end if - -! Weight-denpendent functional for ensembles - - EcLZ(:) = 0d0 - - do iEns=1,nEns - - EcLZ(:) = EcLZ(:) + wEns(iEns)*EcLZeLDA(:,iEns) - - enddo - -end subroutine MFL20_lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90 b/src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90 deleted file mode 100644 index fd79cc9..0000000 --- a/src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,70 +0,0 @@ -subroutine MFL20_lda_exchange_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,ExLZ) - -! Compute the Marut-Fromager-Loos LDA exchange contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: wEns(nEns) - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid) - -! Local variables - - logical :: LDA_centered = .true. - integer :: iEns - double precision :: ExLZLDA - double precision,allocatable :: aMFL(:,:) - double precision,allocatable :: ExLZeLDA(:) - -! Output variables - - double precision,intent(out) :: ExLZ - - -! Allocation - - allocate(aMFL(3,nEns),ExLZeLDA(nEns)) - -! Parameters for weight-dependent LDA correlation functional - -! Compute correlation energy for ground, singly-excited and doubly-excited states - - do iEns=1,nEns - -! call elda_exchange_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),ExLZeLDA(iEns)) - - end do - -! LDA-centered functional - - ExLZLDA = 0d0 - - if(LDA_centered) then - -! call S51_lda_exchange_Levy_Zahariev_shift(nGrid,weight(:),rho(:),ExLZLDA) - - do iEns=1,nEns - - ExLZeLDA(iEns) = ExLZeLDA(iEns) + ExLZLDA - ExLZeLDA(1) - - end do - - end if - -! Weight-denpendent functional for ensembles - - ExLZ = 0d0 - - do iEns=1,nEns - - ExLZ = ExLZ + wEns(iEns)*ExLZeLDA(iEns) - - enddo - -end subroutine MFL20_lda_exchange_Levy_Zahariev_shift diff --git a/src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index b3dbadf..0000000 --- a/src/eDFT/RMFL20_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,78 +0,0 @@ -subroutine RMFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ) - -! Compute the restricted Marut-Fromager-Loos LDA correlation contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: wEns(nEns) - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid) - -! Local variables - - logical :: LDA_centered = .true. - integer :: iEns - double precision :: EcLZLDA - double precision,allocatable :: aMFL(:,:) - double precision,allocatable :: EcLZeLDA(:) - -! Output variables - - double precision,intent(out) :: EcLZ - - -! Allocation - - allocate(aMFL(3,nEns),EcLZeLDA(nEns)) - -! Parameters for weight-dependent LDA correlation functional - - aMFL(1,1) = -0.0238184d0 - aMFL(2,1) = +0.00540994d0 - aMFL(3,1) = +0.0830766d0 - - aMFL(1,2) = -0.0144633d0 - aMFL(2,2) = -0.0506019d0 - aMFL(3,2) = +0.0331417d0 - -! Compute correlation energy for ground, singly-excited and doubly-excited states - - do iEns=1,nEns - - call restricted_elda_correlation_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),EcLZeLDA(iEns)) - - end do - -! LDA-centered functional - - EcLZLDA = 0d0 - - if(LDA_centered) then - - call RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:),EcLZLDA) - - do iEns=1,nEns - - EcLZeLDA(iEns) = EcLZeLDA(iEns) + EcLZLDA - EcLZeLDA(1) - - end do - - end if - -! Weight-denpendent functional for ensembles - - EcLZ = 0d0 - - do iEns=1,nEns - - EcLZ = EcLZ + wEns(iEns)*EcLZeLDA(iEns) - - enddo - -end subroutine RMFL20_lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index da04ad4..0000000 --- a/src/eDFT/RVWN5_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,74 +0,0 @@ -subroutine RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight,rho,EcLZ) - -! Compute the restricted VNW5 LDA correlation contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid) - -! Local variables - - integer :: iG - double precision :: r,rs,x - double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p - double precision :: dxdrs,dxdx_p,decdx_p - double precision :: drsdra,decdra_p - - double precision :: ec_p - -! Output variables - - double precision,intent(out) :: EcLZ - -! Parameters of the functional - - a_p = +0.0621814D0/2D0 - x0_p = -0.10498d0 - b_p = +3.72744d0 - c_p = +12.9352d0 - -! Initialization - - EcLZ = 0d0 - - do iG=1,nGrid - - r = max(0d0,rho(iG)) - - if(r > threshold) then - - rs = (4d0*pi*r/3d0)**(-1d0/3d0) - x = sqrt(rs) - - x_p = x*x + b_p*x + c_p - - xx0_p = x0_p*x0_p + b_p*x0_p + c_p - - q_p = sqrt(4d0*c_p - b_p*b_p) - - ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) & - - b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) ) - - drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) - dxdrs = 0.5d0/sqrt(rs) - - dxdx_p = 2d0*x + b_p - - decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) - - decdra_p = drsdra*dxdrs*decdx_p - - EcLZ = EcLZ + weight(iG)*decdra_p*r*r - - end if - - end do - -end subroutine RVWN5_lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 14f6201..0000000 --- a/src/eDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,199 +0,0 @@ -subroutine VWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight,rho,EcLZ) - -! Compute Wigner's LDA contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid,nspin) - -! Local variables - - integer :: iG - double precision :: ra,rb,r,rs,x,z - double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p - double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f - double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a - double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a - double precision :: dzdra,dfzdra,drsdra,decdra_p,decdra_f,decdra_a,decdra - double precision :: dzdrb,dfzdrb,drsdrb,decdrb_p,decdrb_f,decdrb_a,decdrb - - double precision :: ec_z,ec_p,ec_f,ec_a - double precision :: fz,d2fz - -! Output variables - - double precision,intent(out) :: EcLZ(nsp) - -! Parameters of the functional - - a_p = +0.0621814D0/2D0 - x0_p = -0.10498d0 - b_p = +3.72744d0 - c_p = +12.9352d0 - - a_f = +0.0621814D0/4D0 - x0_f = -0.325d0 - b_f = +7.06042d0 - c_f = +18.0578d0 - - a_a = -1d0/(6d0*pi**2) - x0_a = -0.0047584D0 - b_a = +1.13107d0 - c_a = +13.0045d0 - -! Initialization - - EcLZ(:) = 0d0 - - do iG=1,nGrid - - ra = max(0d0,rho(iG,1)) - rb = max(0d0,rho(iG,2)) - -! spin-up contribution - - if(ra > threshold) then - - r = ra + rb - - rs = (4d0*pi*r/3d0)**(-1d0/3d0) - z = (ra - rb)/r - x = sqrt(rs) - - fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0 - fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0)) - - d2fz = 4d0/(9d0*(2**(1d0/3d0) - 1d0)) - - x_p = x*x + b_p*x + c_p - x_f = x*x + b_f*x + c_f - x_a = x*x + b_a*x + c_a - - xx0_p = x0_p*x0_p + b_p*x0_p + c_p - xx0_f = x0_f*x0_f + b_f*x0_f + c_f - xx0_a = x0_a*x0_a + b_a*x0_a + c_a - - q_p = sqrt(4d0*c_p - b_p*b_p) - q_f = sqrt(4d0*c_f - b_f*b_f) - q_a = sqrt(4d0*c_a - b_a*b_a) - - ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) & - - b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) ) - - ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & - - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) - - ec_a = a_a*( log(x**2/x_a) + 2d0*b_a/q_a*atan(q_a/(2d0*x + b_a)) & - - b_a*x0_a/xx0_a*( log((x - x0_a)**2/x_a) + 2d0*(b_a + 2d0*x0_a)/q_a*atan(q_a/(2d0*x + b_a)) ) ) - - ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 - - dzdra = (1d0 - z)/r - dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) - dfzdra = dzdra*dfzdz - - drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) - dxdrs = 0.5d0/sqrt(rs) - - dxdx_p = 2d0*x + b_p - dxdx_f = 2d0*x + b_f - dxdx_a = 2d0*x + b_a - - decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) - - decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f & - - b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) - - decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a & - - b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) - - decdra_p = drsdra*dxdrs*decdx_p - decdra_f = drsdra*dxdrs*decdx_f - decdra_a = drsdra*dxdrs*decdx_a - - decdra = decdra_p + decdra_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 & - + (decdra_f - decdra_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3 - - EcLZ(2) = EcLZ(2) + weight(iG)*decdra*r*r - - end if - -! spin-down contribution - - if(rb > threshold) then - - r = ra + rb - - rs = (4d0*pi*r/3d0)**(-1d0/3d0) - z = (ra - rb)/r - x = sqrt(rs) - - fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0 - fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0)) - - d2fz = 4d0/(9d0*(2**(1d0/3d0) - 1d0)) - - x_p = x*x + b_p*x + c_p - x_f = x*x + b_f*x + c_f - x_a = x*x + b_a*x + c_a - - xx0_p = x0_p*x0_p + b_p*x0_p + c_p - xx0_f = x0_f*x0_f + b_f*x0_f + c_f - xx0_a = x0_a*x0_a + b_a*x0_a + c_a - - q_p = sqrt(4d0*c_p - b_p*b_p) - q_f = sqrt(4d0*c_f - b_f*b_f) - q_a = sqrt(4d0*c_a - b_a*b_a) - - ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) & - - b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) ) - - ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & - - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) - - ec_a = a_a*( log(x**2/x_a) + 2d0*b_a/q_a*atan(q_a/(2d0*x + b_a)) & - - b_a*x0_a/xx0_a*( log((x - x0_a)**2/x_a) + 2d0*(b_a + 2d0*x0_a)/q_a*atan(q_a/(2d0*x + b_a)) ) ) - - ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 - - dzdrb = -(1d0 + z)/r - dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) - dfzdrb = dzdrb*dfzdz - - drsdrb = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) - dxdrs = 0.5d0/sqrt(rs) - - dxdx_p = 2d0*x + b_p - dxdx_f = 2d0*x + b_f - dxdx_a = 2d0*x + b_a - - decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) - - decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f & - - b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) - - decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a & - - b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) - - decdrb_p = drsdrb*dxdrs*decdx_p - decdrb_f = drsdrb*dxdrs*decdx_f - decdrb_a = drsdrb*dxdrs*decdx_a - - decdrb = decdrb_p + decdrb_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 & - + (decdrb_f - decdrb_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3 - - EcLZ(2) = EcLZ(2) + weight(iG)*decdrb*r*r - - end if - - end do - -end subroutine VWN5_lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/W38_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/W38_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 77852d7..0000000 --- a/src/eDFT/W38_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,56 +0,0 @@ -subroutine W38_lda_correlation_Levy_Zahariev_shift(nGrid,weight,rho,EcLZ) - -! Compute Wigner's LDA contribution to Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid,nspin) - -! Local variables - - integer :: iG - double precision :: ra,rb,r - double precision :: a,d,epsc - double precision :: dFcdra,dFcdrb - -! Output variables - - double precision,intent(out) :: EcLZ(nsp) - -! Coefficients for Wigner's LDA correlation - - a = 0.04918d0 - d = 0.349d0 - -! Compute LDA correlation matrix in the AO basis - - EcLZ(:) = 0d0 - - do iG=1,nGrid - - ra = max(0d0,rho(iG,1)) - rb = max(0d0,rho(iG,2)) - - r = ra + rb - - if(r > threshold) then - - epsc = ra*rb/(r + d*r**(2d0/3d0)) - dFcdra = epsc*(d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0))) - 2d0/r + 1d0/ra) - dFcdrb = epsc*(d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0))) - 2d0/r + 1d0/rb) - - EcLZ(2) = EcLZ(2) - weight(iG)*r*r*(dFcdra + dFcdrb) - - endif - - enddo - - EcLZ(:) = -4d0*a*EcLZ(:) - -end subroutine W38_lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/correlation_Levy_Zahariev_shift.f90 b/src/eDFT/correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 584bb74..0000000 --- a/src/eDFT/correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,69 +0,0 @@ -subroutine correlation_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,EcLZ) - -! Compute the correlation part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: rung - 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) - double precision,intent(in) :: rho(nGrid,nspin) - double precision,intent(in) :: drho(ncart,nGrid,nspin) - -! Local variables - - double precision :: EcLZLDA(nsp),EcLZGGA(nsp) - double precision :: aC - -! Output variables - - double precision,intent(out) :: EcLZ(nsp) - - select case (rung) - -! Hartree calculation - - case(0) - - EcLZ(:) = 0d0 - -! LDA functionals - - case(1) - - call lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLZ(:)) - -! GGA functionals - - case(2) - - call print_warning('!!! Individual energies NYI for GGAs !!!') - stop - -! Hybrid functionals - - case(4) - - call print_warning('!!! Individual energies NYI for hybrids !!!') - stop - - aC = 0.81d0 - - EcLZ(:) = EcLZLDA(:) + aC*(EcLZGGA(:) - EcLZLDA(:)) - -! Hartree-Fock calculation - - case(666) - - EcLZ(:) = 0d0 - - end select - -end subroutine correlation_Levy_Zahariev_shift diff --git a/src/eDFT/elda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/elda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 0473d71..0000000 --- a/src/eDFT/elda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,62 +0,0 @@ -subroutine elda_correlation_Levy_Zahariev_shift(nEns,aLF,nGrid,weight,rho,EcLZ) - -! Compute Levy-Zahariev LDA correlation shift of 2-glomium for various states - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: aLF(nEns) - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid,nspin) - -! Local variables - - integer :: iG - double precision :: ra,rb,r,ec_p - double precision :: dFcdra,dFcdrb - -! Output variables - - double precision,intent(out) :: EcLZ - -! Compute Levy-Zahariev eLDA correlation shift - - EcLZ = 0d0 - - do iG=1,nGrid - - ra = max(0d0,rho(iG,1)) - rb = max(0d0,rho(iG,2)) - r = ra + rb - - if(ra > threshold) then - - ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) - dFcdra = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) - dFcdra = dFcdra/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) - dFcdra = ec_p*dFcdra/6d0 - dFcdra = ec_p + dFcdra - - EcLZ = EcLZ - weight(iG)*r*r*dFcdra - - end if - - if(rb > threshold) then - - ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) - dFcdrb = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) - dFcdrb = dFcdrb/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) - dFcdrb = ec_p*dFcdrb/6d0 - dFcdrb = ec_p + dFcdrb - - EcLZ = EcLZ - weight(iG)*r*r*dFcdrb - - end if - - end do - -end subroutine elda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/exchange_Levy_Zahariev_shift.f90 b/src/eDFT/exchange_Levy_Zahariev_shift.f90 deleted file mode 100644 index e56d8d5..0000000 --- a/src/eDFT/exchange_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,63 +0,0 @@ -subroutine exchange_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,ExLZ) - -! Compute the exchange part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: rung - 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) - double precision,intent(in) :: rho(nGrid) - double precision,intent(in) :: drho(ncart,nGrid) - -! Local variables - - -! Output variables - - double precision,intent(out) :: ExLZ - - select case (rung) - -! Hartree calculation - - case(0) - - ExLZ = 0d0 - -! LDA functionals - - case(1) - - call lda_exchange_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),ExLZ) - -! GGA functionals - - case(2) - - call print_warning('!!! Exchange LZ shift NYI for GGAs !!!') - stop - -! Hybrid functionals - - case(4) - - call print_warning('!!! Exchange LZ shift NYI for hybrids !!!') - stop - -! Hartree-Fock calculation - - case(666) - - ExLZ = 0d0 - - end select - -end subroutine exchange_Levy_Zahariev_shift diff --git a/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index d37b7b5..0000000 --- a/src/eDFT/lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,51 +0,0 @@ -subroutine lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,EcLZ) - -! Compute the lda correlation part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! 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) - double precision,intent(in) :: rho(nGrid,nspin) - -! Output variables - - double precision,intent(out) :: EcLZ(nsp) - -! Select correlation functional - - select case (DFA) - -! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 - - case ('W38') - - call W38_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:,:),EcLZ(:)) - -! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - - case ('VWN5') - - call VWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:,:),EcLZ(:)) - -! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation) - - case ('MFL20') - - call MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:,:),EcLZ(:)) - - case default - - call print_warning('!!! LDA correlation functional not available !!!') - stop - - end select - -end subroutine lda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/lda_exchange_Levy_Zahariev_shift.f90 b/src/eDFT/lda_exchange_Levy_Zahariev_shift.f90 deleted file mode 100644 index c4c7304..0000000 --- a/src/eDFT/lda_exchange_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,42 +0,0 @@ -subroutine lda_exchange_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,ExLZ) - -! Compute the exchange LDA part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! 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) - double precision,intent(in) :: rho(nGrid) - -! Output variables - - double precision,intent(out) :: ExLZ - -! Select correlation functional - - select case (DFA) - - case ('S51') - - call print_warning('!!! Exchange Levzy-Zahariev shift NYI for S51 !!!') - stop - - case ('MFL20') - - call MFL20_lda_exchange_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:),ExLZ) - - case default - - call print_warning('!!! LDA correlation functional not available !!!') - stop - - end select - -end subroutine lda_exchange_Levy_Zahariev_shift diff --git a/src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index 695ab2d..0000000 --- a/src/eDFT/restricted_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,69 +0,0 @@ -subroutine restricted_correlation_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,EcLZ) - -! Compute the correlation part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! Input variables - - integer,intent(in) :: rung - 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) - double precision,intent(in) :: rho(nGrid) - double precision,intent(in) :: drho(ncart,nGrid) - -! Local variables - - double precision :: EcLZLDA,EcLZGGA - double precision :: aC - -! Output variables - - double precision,intent(out) :: EcLZ - - select case (rung) - -! Hartree calculation - - case(0) - - EcLZ = 0d0 - -! LDA functionals - - case(1) - - call restricted_lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),EcLZ) - -! GGA functionals - - case(2) - - call print_warning('!!! Individual energies NYI for GGAs !!!') - stop - -! Hybrid functionals - - case(4) - - call print_warning('!!! Individual energies NYI for hybrids !!!') - stop - - aC = 0.81d0 - - EcLZ = EcLZLDA + aC*(EcLZGGA - EcLZLDA) - -! Hartree-Fock calculation - - case(666) - - EcLZ = 0d0 - - end select - -end subroutine restricted_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index c572a0c..0000000 --- a/src/eDFT/restricted_elda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,48 +0,0 @@ -subroutine restricted_elda_correlation_Levy_Zahariev_shift(nEns,aLF,nGrid,weight,rho,EcLZ) - -! Compute the restricted Levy-Zahariev LDA correlation shift of 2-glomium for various states - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nEns - double precision,intent(in) :: aLF(nEns) - integer,intent(in) :: nGrid - double precision,intent(in) :: weight(nGrid) - double precision,intent(in) :: rho(nGrid) - -! Local variables - - integer :: iG - double precision :: r,ec_p - double precision :: dFcdr - -! Output variables - - double precision,intent(out) :: EcLZ - -! Compute Levy-Zahariev eLDA correlation shift - - EcLZ = 0d0 - - do iG=1,nGrid - - r = max(0d0,rho(iG)) - - if(r > threshold) then - - ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(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 = ec_p*dFcdr/6d0 - dFcdr = ec_p + dFcdr - - EcLZ = EcLZ - weight(iG)*r*r*dFcdr - - end if - - end do - -end subroutine restricted_elda_correlation_Levy_Zahariev_shift diff --git a/src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90 b/src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90 deleted file mode 100644 index d666ec0..0000000 --- a/src/eDFT/restricted_lda_correlation_Levy_Zahariev_shift.f90 +++ /dev/null @@ -1,45 +0,0 @@ -subroutine restricted_lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,EcLZ) - -! Compute the lda correlation part of the Levy-Zahariev shift - - implicit none - - include 'parameters.h' - -! 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) - double precision,intent(in) :: rho(nGrid) - -! Output variables - - double precision,intent(out) :: EcLZ - -! Select correlation functional - - select case (DFA) - -! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 - - case ('RVWN5') - - call RVWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:),EcLZ) - -! Marut-Fromager-Loos weight-dependent correlation functional - - case ('RMFL20') - - call RMFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:),EcLZ) - - case default - - call print_warning('!!! LDA correlation functional not available !!!') - stop - - end select - -end subroutine restricted_lda_correlation_Levy_Zahariev_shift