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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00

restricted formalism

This commit is contained in:
Pierre-Francois Loos 2020-03-15 22:37:40 +01:00
parent c947c6cf1d
commit 642a217564
17 changed files with 857 additions and 5 deletions

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@ -9,6 +9,6 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.50000 0.00000 0.00000 0.00000
# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type # eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 15 1 1 64 0.0000001 T 15 1 1

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@ -0,0 +1,78 @@
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

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@ -0,0 +1,59 @@
subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
! Compute the restricted version of the eLDA correlation part of the derivative discontinuity
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) :: rhow(nGrid)
! Local variables
integer :: iEns,jEns
double precision,allocatable :: aMFL(:,:)
double precision :: dEc(nEns)
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: Ec(nEns)
! Allocation
allocate(aMFL(3,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_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEc(iEns))
end do
Ec(:) = 0d0
do iEns=1,nEns
do jEns=1,nEns
Ec(iEns) = Ec(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(jEns) - dEc(1))
end do
end do
end subroutine RMFL20_lda_correlation_derivative_discontinuity

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@ -0,0 +1,73 @@
subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
! Compute eLDA correlation energy
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) :: rhow(nGrid)
double precision,intent(in) :: rho(nGrid)
! Local variables
logical :: LDA_centered = .true.
integer :: iEns
double precision :: EcLDA
double precision,allocatable :: aMFL(:,:)
double precision,allocatable :: EceLDA(:)
! Output variables
double precision :: Ec
! Allocation
allocate(aMFL(3,nEns),EceLDA(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_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
end do
! LDA-centered functional
EcLDA = 0d0
if(LDA_centered) then
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
do iEns=1,nEns
EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
end do
end if
! Weight-denpendent functional for ensembles
Ec = 0d0
do iEns=1,nEns
Ec = Ec + wEns(iEns)*EceLDA(iEns)
enddo
end subroutine RMFL20_lda_correlation_individual_energy

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@ -0,0 +1,74 @@
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

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@ -0,0 +1,75 @@
subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
! Compute the restricted VWN5 LDA correlation individual energies
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: rho(nGrid)
! Local variables
integer :: iG
double precision :: r,rI,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 :: Ec
! Parameters of the functional
a_p = +0.0621814D0/2D0
x0_p = -0.10498d0
b_p = +3.72744d0
c_p = +12.9352d0
! Initialization
Ec = 0d0
do iG=1,nGrid
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
! spin-up contribution
if(r > threshold .and. rI > 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
Ec = Ec + weight(iG)*(ec_p + decdra_p*r)*rI
end if
end do
end subroutine RVWN5_lda_correlation_individual_energy

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@ -0,0 +1,69 @@
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

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@ -0,0 +1,65 @@
subroutine restricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
! Compute the correlation part of the derivative discontinuity
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) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
! Local variables
double precision :: aC
! Output variables
double precision,intent(out) :: Ec(nEns)
select case (rung)
! Hartree calculation
case(0)
Ec(:) = 0d0
! LDA functionals
case(1)
call restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),Ec(:))
! GGA functionals
case(2)
call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
stop
! Hybrid functionals
case(4)
call print_warning('!!! derivative discontinuity NYI for hybrids !!!')
stop
aC = 0.81d0
! Hartree-Fock calculation
case(666)
Ec(:) = 0d0
end select
end subroutine restricted_correlation_derivative_discontinuity

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@ -0,0 +1,69 @@
subroutine restricted_correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
! Compute the correlation energy of individual states
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) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Local variables
double precision :: EcLDA
double precision :: EcGGA
double precision :: aC
! Output variables
double precision,intent(out) :: Ec
select case (rung)
! Hartree calculation
case(0)
Ec = 0d0
! LDA functionals
case(1)
call restricted_lda_correlation_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec)
! 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
! Hartree-Fock calculation
case(666)
Ec = 0d0
end select
end subroutine restricted_correlation_individual_energy

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@ -0,0 +1,48 @@
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

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@ -0,0 +1,44 @@
subroutine restricted_elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
! Compute the restricted LDA correlation energy 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
! Output variables
double precision,intent(out) :: Ec
! Compute eLDA correlation energy
Ec = 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))
Ec = Ec + weight(iG)*ec_p*r
end if
end do
end subroutine restricted_elda_correlation_energy

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@ -0,0 +1,52 @@
subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
! Compute LDA correlation individual energy 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) :: rhow(nGrid)
double precision,intent(in) :: rho(nGrid)
! Local variables
integer :: iG
double precision :: r
double precision :: rI
double precision :: ec_p,dFcdr
! Output variables
double precision,intent(out) :: Ec
! Compute eLDA correlation potential
Ec = 0d0
do iG=1,nGrid
r = max(0d0,rho(iG))
rI = max(0d0,rho(iG))
if(r > threshold .and. rI > 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*r)
dFcdr = ec_p + dFcdr*r
Ec = Ec + weight(iG)*rI*dFcdr
end if
end do
end subroutine restricted_elda_correlation_individual_energy

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@ -93,13 +93,15 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
end do end do
Ex(:) = 0.5d0*Ex(:)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Correlation energy ! Correlation energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns do iEns=1,nEns
call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), & call restricted_correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
rho(:,iEns),drho(:,:,iEns),Ec(iEns)) rho(:,iEns),drho(:,:,iEns),Ec(iEns))
end do end do
@ -108,14 +110,14 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
! Compute Levy-Zahariev shift ! Compute Levy-Zahariev shift
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), & call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), &
ExLZ,EcLZ,ExcLZ) ExLZ,EcLZ,ExcLZ)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute derivative discontinuities ! Compute derivative discontinuities
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), & call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
ExDD(:),EcDD(:),ExcDD(:)) ExDD(:),EcDD(:),ExcDD(:))
!------------------------------------------------------------------------ !------------------------------------------------------------------------

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@ -0,0 +1,45 @@
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

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@ -0,0 +1,54 @@
subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
! Compute the correlation LDA part of the derivative discontinuity
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) :: rhow(nGrid)
! Local variables
double precision :: aC
! Output variables
double precision,intent(out) :: Ec(nEns)
! Select correlation functional
select case (DFA)
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
case ('W38')
Ec(:) = 0d0
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
case ('VWN5')
Ec(:) = 0d0
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
case ('LF19')
call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:))
case default
call print_warning('!!! LDA correlation functional not available !!!')
stop
end select
end subroutine restricted_lda_correlation_derivative_discontinuity

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@ -0,0 +1,45 @@
subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ec)
! Compute LDA correlation energy for individual states
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) :: rhow(nGrid)
double precision,intent(in) :: rho(nGrid)
! Output variables
double precision :: Ec
! 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_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
! marut-Fromager-Loos weight-dependent correlation functional
case ('RMFL20')
call RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)
case default
call print_warning('!!! LDA correlation functional not available !!!')
stop
end select
end subroutine restricted_lda_correlation_individual_energy

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@ -34,7 +34,7 @@ subroutine select_rung(rung,DFA)
! Hartree-Fock calculation ! Hartree-Fock calculation
case(666) case(666)
write(*,*) "* rung 666: Hartree-Fock calculation *" write(*,*) "* rung 666: Hartree-Fock calculation *"
! Default ! Default
case default case default