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https://github.com/pfloos/quack
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commit b4 removing LZ routines
This commit is contained in:
parent
9bf424feab
commit
f1b681b90a
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@ -1,7 +1,7 @@
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# Restricted or unrestricted KS calculation
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GOK-RKS
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# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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666 HF
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# exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 RS51
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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0 HF
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# quadrature grid SG-n
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@ -11,4 +11,4 @@
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00000 0.00000
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# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 15 1 1
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64 0.0000001 T 5 1 1
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@ -239,7 +239,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Build Fock operator
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*Fx(:,:) + Fc(:,:)
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F(:,:) = Hc(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
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! Check convergence
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@ -276,7 +276,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
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Ex = 0.5d0*Ex
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! Correlation energy
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70
src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90
Normal file
70
src/eDFT/MFL20_lda_exchange_Levy_Zahariev_shift.f90
Normal file
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@ -0,0 +1,70 @@
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subroutine MFL20_lda_exchange_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,ExLZ)
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! Compute the Marut-Fromager-Loos LDA exchange contribution to Levy-Zahariev shift
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision :: ExLZLDA
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: ExLZeLDA(:)
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! Output variables
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double precision,intent(out) :: ExLZ
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! Allocation
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allocate(aMFL(3,nEns),ExLZeLDA(nEns))
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! Parameters for weight-dependent LDA correlation functional
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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! call elda_exchange_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),ExLZeLDA(iEns))
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end do
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! LDA-centered functional
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ExLZLDA = 0d0
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if(LDA_centered) then
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! call S51_lda_exchange_Levy_Zahariev_shift(nGrid,weight(:),rho(:),ExLZLDA)
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do iEns=1,nEns
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ExLZeLDA(iEns) = ExLZeLDA(iEns) + ExLZLDA - ExLZeLDA(1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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ExLZ = 0d0
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do iEns=1,nEns
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ExLZ = ExLZ + wEns(iEns)*ExLZeLDA(iEns)
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enddo
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end subroutine MFL20_lda_exchange_Levy_Zahariev_shift
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@ -14,7 +14,8 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Local variables
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integer :: iG
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double precision :: alpha,r
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double precision :: r
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double precision :: Cx
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! Output variables
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@ -22,7 +23,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Cx coefficient for Slater LDA exchange
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alpha = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cx = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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! Compute LDA exchange energy
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@ -33,7 +34,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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if(r > threshold) then
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Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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endif
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@ -66,7 +66,7 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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decdra_p = drsdra*dxdrs*decdx_p
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Ec = Ec + weight(iG)*(ec_p + decdra_p*r)*rI
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Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
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end if
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63
src/eDFT/exchange_Levy_Zahariev_shift.f90
Normal file
63
src/eDFT/exchange_Levy_Zahariev_shift.f90
Normal file
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@ -0,0 +1,63 @@
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subroutine exchange_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,ExLZ)
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! Compute the exchange part of the Levy-Zahariev shift
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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! Output variables
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double precision,intent(out) :: ExLZ
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select case (rung)
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! Hartree calculation
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case(0)
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ExLZ = 0d0
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! LDA functionals
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case(1)
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call lda_exchange_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),ExLZ)
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! GGA functionals
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case(2)
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call print_warning('!!! Exchange LZ shift NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! Exchange LZ shift NYI for hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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ExLZ = 0d0
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end select
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end subroutine exchange_Levy_Zahariev_shift
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62
src/eDFT/exchange_derivative_discontinuity.f90
Normal file
62
src/eDFT/exchange_derivative_discontinuity.f90
Normal file
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@ -0,0 +1,62 @@
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subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
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! Compute the exchange part of the derivative discontinuity
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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! Local variables
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! Output variables
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double precision,intent(out) :: ExDD(nEns)
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select case (rung)
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! Hartree calculation
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case(0)
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ExDD(:) = 0d0
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! LDA functionals
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case(1)
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call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),ExDD(:))
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! GGA functionals
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case(2)
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call print_warning('!!! exchange part of the derivative discontinuity NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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ExDD(:) = 0d0
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end select
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end subroutine exchange_derivative_discontinuity
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68
src/eDFT/exchange_individual_energy.f90
Normal file
68
src/eDFT/exchange_individual_energy.f90
Normal file
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@ -0,0 +1,68 @@
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subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
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! Compute the exchange energy of individual states
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision :: ExLDA
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double precision :: ExGGA
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double precision :: ExHF
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! Output variables
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double precision,intent(out) :: Ex
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select case (rung)
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! Hartree calculation
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case(0)
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Ex = 0d0
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! LDA functionals
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case(1)
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call lda_exchange_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ex)
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! GGA functionals
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case(2)
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call print_warning('!!! Individual energies NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! Individual energies NYI for hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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! call fock_exchange_individual_energy(nEns,wEns(:),nBas,P,FxHF,ExHF)
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Ex = ExHF
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end select
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end subroutine exchange_individual_energy
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@ -35,6 +35,7 @@ subroutine exchange_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,
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select case (rung)
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! Hartree calculation
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case(0)
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Fx(:,:) = 0d0
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@ -31,4 +31,6 @@ subroutine fock_exchange_potential(nBas,P,ERI,Fx)
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enddo
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enddo
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Fx(:,:) = 0.5d0*Fx(:,:)
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end subroutine fock_exchange_potential
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42
src/eDFT/lda_exchange_Levy_Zahariev_shift.f90
Normal file
42
src/eDFT/lda_exchange_Levy_Zahariev_shift.f90
Normal file
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@ -0,0 +1,42 @@
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subroutine lda_exchange_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,ExLZ)
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! Compute the exchange LDA part of the Levy-Zahariev shift
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Output variables
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double precision,intent(out) :: ExLZ
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! Select correlation functional
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select case (DFA)
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case ('S51')
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call print_warning('!!! Exchange Levzy-Zahariev shift NYI for S51 !!!')
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stop
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case ('MFL20')
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call MFL20_lda_exchange_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:),ExLZ)
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine lda_exchange_Levy_Zahariev_shift
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44
src/eDFT/lda_exchange_derivative_discontinuity.f90
Normal file
44
src/eDFT/lda_exchange_derivative_discontinuity.f90
Normal file
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@ -0,0 +1,44 @@
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subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,ExDD)
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! Compute the exchange LDA part of the derivative discontinuity
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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! Local variables
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! Output variables
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double precision,intent(out) :: ExDD(nEns)
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! Select correlation functional
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select case (DFA)
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case ('S51')
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ExDD(:) = 0d0
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case ('RMFL20')
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! call MFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
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ExDD(:) = 0d0
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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stop
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end select
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end subroutine lda_exchange_derivative_discontinuity
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@ -24,16 +24,16 @@ subroutine lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,Ex)
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! Slater's LDA correlation functional
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case ('RS51')
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call RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Restricted version of Slater's LDA correlation functional
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case ('S51')
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call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Restricted version of Slater's LDA correlation functional
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case ('RS51')
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call RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Restricted version of the weight-dependent Marut-Fromager-Loos 2020 exchange functional
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case ('RMFL20')
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41
src/eDFT/lda_exchange_individual_energy.f90
Normal file
41
src/eDFT/lda_exchange_individual_energy.f90
Normal file
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@ -0,0 +1,41 @@
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subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex)
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! Compute LDA exchange energy for individual states
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Output variables
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double precision :: Ex
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! Select correlation functional
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select case (DFA)
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case ('S51')
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! call S51_lda_exchange_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ex)
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case ('MFL20')
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! call MFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine lda_exchange_individual_energy
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@ -81,22 +81,18 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||
end do
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!------------------------------------------------------------------------
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! Exchange energy
|
||||
! Individual exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
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||||
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call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,iEns),ERI(:,:,:,:), &
|
||||
AO(:,:),dAO(:,:,:),rho(:,iEns),drho(:,:,iEns),Fx(:,:),FxHF(:,:))
|
||||
call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,iEns),FxHF(:,:), &
|
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call exchange_energy_individual_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,iEns),FxHF(:,:), &
|
||||
rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||
|
||||
end do
|
||||
|
||||
Ex(:) = 0.5d0*Ex(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Correlation energy
|
||||
! Indivudual correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
|
@ -110,15 +106,21 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||
! Compute Levy-Zahariev shift
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:), &
|
||||
ExLZ,EcLZ,ExcLZ)
|
||||
! call exchange_Levy_Zahariev_shift(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),ExLZ)
|
||||
|
||||
! call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcLZ)
|
||||
|
||||
! ExcLZ = ExLZ + ExLZ
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
ExDD(:),EcDD(:),ExcDD(:))
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),EcDD(:))
|
||||
|
||||
ExcDD(:) = ExDD(:) + EcDD(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
|
|
@ -127,7 +129,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||
do iEns=1,nEns
|
||||
Exc(iEns) = Ex(iEns) + Ec(iEns)
|
||||
E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) &
|
||||
+ Ex(iEns) + Ec(iEns) + ExcLZ + ExcDD(iEns)
|
||||
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -142,7 +144,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||
! Dump results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call print_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:),ExLZ,EcLZ,ExcLZ, &
|
||||
ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:))
|
||||
call print_restricted_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:),ExLZ,EcLZ,ExcLZ, &
|
||||
ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:))
|
||||
|
||||
end subroutine restricted_individual_energy
|
||||
|
|
|
|||
|
|
@ -26,21 +26,15 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
|
|||
|
||||
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')
|
||||
case ('RMFL20')
|
||||
|
||||
call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:))
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user