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working on structure eDFT code
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@ -32,10 +32,6 @@ subroutine select_rung(rung,DFA)
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case(4)
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write(*,*) "* 4th rung of Jacob's ladder: hybrid functional *"
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! Hartree-Fock calculation
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case(666)
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write(*,*) "* rung 666: Hartree-Fock calculation *"
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! Default
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case default
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write(*,*) "!!! rung not available !!!"
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@ -45,6 +45,13 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
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call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
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stop
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! MGGA functionals
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case(3)
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call print_warning('!!! derivative discontinuity NYI for MGGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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@ -54,12 +61,6 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
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aC = 0.81d0
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! Hartree-Fock calculation
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case(666)
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Ec(:,:) = 0d0
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end select
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end subroutine unrestricted_correlation_derivative_discontinuity
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@ -46,6 +46,12 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
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call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! MGGA functionals
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case(3)
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call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Hybrid functionals
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case(4)
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@ -57,12 +63,6 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
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Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
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! Hartree-Fock calculation
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case(666)
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Ec(:) = 0d0
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end select
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end subroutine unrestricted_correlation_energy
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@ -50,6 +50,13 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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call print_warning('!!! Individual energies NYI for GGAs !!!')
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stop
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! MGGA functionals
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case(3)
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call print_warning('!!! Individual energies NYI for MGGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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@ -59,12 +66,6 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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aC = 0.81d0
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! Hartree-Fock calculation
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case(666)
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Ec(:) = 0d0
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end select
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end subroutine unrestricted_correlation_individual_energy
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@ -51,6 +51,12 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
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call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! MGGA functionals
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case(3)
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call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Hybrid functionals
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case(4)
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@ -64,12 +70,6 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
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Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
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! Hartree-Fock calculation
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case(666)
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Fc(:,:,:) = 0d0
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end select
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end subroutine unrestricted_correlation_potential
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@ -43,13 +43,18 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),&
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rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
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! GGA functionals
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case(2)
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call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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! MGGA functionals
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case(3)
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call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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! Hybrid functionals
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case(4)
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@ -57,12 +62,6 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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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 unrestricted_exchange_derivative_discontinuity
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@ -82,14 +82,6 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
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+ cX*(ExHF - ExLDA) &
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+ aX*(ExGGA - ExLDA)
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! Hartree-Fock calculation
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case(666)
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExHF
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end select
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end subroutine unrestricted_exchange_energy
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@ -33,6 +33,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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double precision :: ExLDA
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double precision :: ExGGA
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double precision :: ExMGGA
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double precision :: ExHF
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! Output variables
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@ -64,6 +65,14 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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Ex = ExGGA
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! MGGA functionals
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case(3)
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call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA)
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Ex = ExMGGA
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! Hybrid functionals
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case(4)
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@ -71,14 +80,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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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 unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
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Ex = ExHF
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end select
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end subroutine unrestricted_exchange_individual_energy
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@ -57,6 +57,12 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
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call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! MGGA functionals
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case(3)
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call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Hybrid functionals
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case(4)
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@ -74,14 +80,6 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
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+ cX*(FxHF(:,:) - FxLDA(:,:)) &
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+ aX*(FxGGA(:,:) - FxLDA(:,:))
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! Hartree-Fock calculation
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case(666)
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = FxHF(:,:)
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end select
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end subroutine unrestricted_exchange_potential
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38
src/eDFT/unrestricted_mgga_correlation_potential.f90
Normal file
38
src/eDFT/unrestricted_mgga_correlation_potential.f90
Normal file
@ -0,0 +1,38 @@
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subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute unrestricted MGGA correlation potential
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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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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(3,nGrid,nspin)
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! Local variables
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Select MGGA exchange functional
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select case (DFA)
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case default
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call print_warning('!!! MGGA correlation potential not available !!!')
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stop
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end select
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end subroutine unrestricted_mgga_correlation_potential
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@ -0,0 +1,36 @@
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subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
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! Compute the exchange MGGA 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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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 exchange functional
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select case (DFA)
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case default
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call print_warning('!!! MGGA exchange derivative discontinuity not available !!!')
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stop
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end select
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end subroutine unrestricted_mgga_exchange_derivative_discontinuity
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35
src/eDFT/unrestricted_mgga_exchange_individual_energy.f90
Normal file
35
src/eDFT/unrestricted_mgga_exchange_individual_energy.f90
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@ -0,0 +1,35 @@
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subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
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! Compute MGGA 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) :: 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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! 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 default
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call print_warning('!!! MGGA exchange individual energy not available !!!')
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stop
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end select
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end subroutine unrestricted_mgga_exchange_individual_energy
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36
src/eDFT/unrestricted_mgga_exchange_potential.f90
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36
src/eDFT/unrestricted_mgga_exchange_potential.f90
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@ -0,0 +1,36 @@
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subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Select MGGA exchange functional for potential calculation
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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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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(3,nGrid)
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Select MGGA exchange functional
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select case (DFA)
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case default
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call print_warning('!!! MGGA exchange potential not available !!!')
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stop
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end select
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end subroutine unrestricted_mgga_exchange_potential
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