mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
hybrids
This commit is contained in:
parent
722d74ae17
commit
de4927aad4
@ -6,14 +6,14 @@
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# GGA = 2: B88,G96,PBE
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3,PBE
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# Hybrid = 4: HF,B3,PBE
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4 B3
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4 HF
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# correlation rung:
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# correlation rung:
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# Hartree = 0: H
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# Hartree = 0: H
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# LDA = 1: VWN5,eVWN5
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# LDA = 1: VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B88,PBE
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# Hybrid = 4: HF,LYP,PBE
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4 LYP
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4 HF
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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@ -42,19 +42,19 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
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case(2)
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case(2)
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call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
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call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! MGGA functionals
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! MGGA functionals
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case(3)
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case(3)
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call print_warning('!!! derivative discontinuity NYI for MGGAs !!!')
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call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! Hybrid functionals
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! Hybrid functionals
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case(4)
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case(4)
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call print_warning('!!! derivative discontinuity NYI for hybrids !!!')
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call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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end select
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end select
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@ -59,7 +59,8 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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case(4)
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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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call unrestricted_hybrid_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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end select
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end select
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@ -0,0 +1,44 @@
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subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute the correlation GGA 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,nspin)
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! Local variables
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nsp,nEns)
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! Select correlation functional
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select case (DFA)
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case ('LYP')
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Ec(:,:) = 0d0
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case ('PBE')
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Ec(:,:) = 0d0
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case default
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call print_warning('!!! GGA correlation functional not available !!!')
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stop
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end select
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end subroutine unrestricted_gga_correlation_derivative_discontinuity
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@ -0,0 +1,48 @@
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subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute the correlation hybrid 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,nspin)
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! Local variables
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nsp,nEns)
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! Select correlation functional
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select case (DFA)
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case ('HF')
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Ec(:,:) = 0d0
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case ('LYP')
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Ec(:,:) = 0d0
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case ('PBE')
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Ec(:,:) = 0d0
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case default
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call print_warning('!!! Hybrid correlation functional not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_derivative_discontinuity
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56
src/eDFT/unrestricted_hybrid_correlation_energy.f90
Normal file
56
src/eDFT/unrestricted_hybrid_correlation_energy.f90
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@ -0,0 +1,56 @@
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subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Compute the unrestricted version of the correlation energy for hybrid functionals
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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,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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double precision :: EcLDA(nsp)
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double precision :: EcGGA(nsp)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nsp)
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select case (DFA)
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case('HF')
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Ec(:) = 0d0
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case('LYP')
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aC = 0.81d0
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call unrestricted_lda_correlation_energy('VWN5 ',nEns,wEns,nGrid,weight,rho,EcLDA)
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call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
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Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
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case('PBE')
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call unrestricted_gga_correlation_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
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Ec(:) = EcGGA(:)
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case default
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call print_warning('!!! Hybrid correlation energy not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_energy
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65
src/eDFT/unrestricted_hybrid_correlation_potential.f90
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65
src/eDFT/unrestricted_hybrid_correlation_potential.f90
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@ -0,0 +1,65 @@
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subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute the correlation potential for hybrid functionals
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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(ncart,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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double precision,allocatable :: FcLDA(:,:,:)
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double precision,allocatable :: FcGGA(:,:,:)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Memory allocation
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select case (DFA)
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case('HF')
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Fc(:,:,:) = 0d0
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case('LYP')
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allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
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aC = 0.81d0
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call unrestricted_lda_correlation_potential('VWN5 ',nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
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call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
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Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
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case('PBE')
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allocate(FcGGA(nBas,nBas,nspin))
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call unrestricted_gga_correlation_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
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Fc(:,:,:) = FcGGA(:,:,:)
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case default
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call print_warning('!!! Hybrid correlation potential not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_potential
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@ -0,0 +1,54 @@
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subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,&
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange part of the derivative discontinuity for hybrid functionals
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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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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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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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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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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 ('HF')
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ExDD(:) = 0d0
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case ('B3')
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ExDD(:) = 0d0
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case ('PBE')
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ExDD(:) = 0d0
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case default
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call print_warning('!!! Hybrid exchange derivative discontinuity not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_exchange_derivative_discontinuity
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69
src/eDFT/unrestricted_hybrid_exchange_energy.f90
Normal file
69
src/eDFT/unrestricted_hybrid_exchange_energy.f90
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@ -0,0 +1,69 @@
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subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, &
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rho,drho,Ex,Cx_choice)
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! Compute the exchange energy for hybrid functionals
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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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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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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) :: P(nBas,nBas)
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double precision,intent(in) :: FxHF(nBas,nBas)
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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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integer,intent(in) :: Cx_choice
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! Local variables
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double precision :: ExLDA,ExGGA,ExHF
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double precision :: a0,aX
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! Output variables
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double precision,intent(out) :: Ex
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select case (DFA)
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case ('HF')
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex)
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case ('B3')
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a0 = 0.20d0
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aX = 0.72d0
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call unrestricted_lda_exchange_energy('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
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rho,ExLDA,Cx_choice)
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call unrestricted_gga_exchange_energy('B88 ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExLDA &
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+ a0*(ExHF - ExLDA) &
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+ aX*(ExGGA - ExLDA)
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case ('PBE')
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call unrestricted_gga_exchange_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = 0.25d0*ExHF + 0.75d0*ExGGA
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case default
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call print_warning('!!! Hybrid exchange energy not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_exchange_energy
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78
src/eDFT/unrestricted_hybrid_exchange_potential.f90
Normal file
78
src/eDFT/unrestricted_hybrid_exchange_potential.f90
Normal file
@ -0,0 +1,78 @@
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subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
|
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|
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
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|
! Compute the exchange potential for hybrid functionals
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|
implicit none
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|
include 'parameters.h'
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|
! Input variables
|
||||||
|
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||||||
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character(len=12),intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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|
double precision,intent(in) :: wEns(nEns)
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||||||
|
double precision,intent(in) :: aCC_w1(3)
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|
double precision,intent(in) :: aCC_w2(3)
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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) :: P(nBas,nBas)
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||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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|
double precision,intent(in) :: AO(nBas,nGrid)
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|
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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|
double precision,intent(in) :: rho(nGrid)
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||||||
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||||||
|
integer,intent(in) :: Cx_choice
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
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||||||
|
double precision,allocatable :: FxLDA(:,:),FxGGA(:,:)
|
||||||
|
double precision :: a0,aX
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas)
|
||||||
|
|
||||||
|
! Memory allocation
|
||||||
|
|
||||||
|
select case (DFA)
|
||||||
|
|
||||||
|
case('HF')
|
||||||
|
|
||||||
|
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||||
|
Fx(:,:) = FxHF(:,:)
|
||||||
|
|
||||||
|
case('B3')
|
||||||
|
|
||||||
|
allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
|
||||||
|
|
||||||
|
a0 = 0.20d0
|
||||||
|
aX = 0.72d0
|
||||||
|
|
||||||
|
call unrestricted_lda_exchange_potential('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
|
||||||
|
nBas,AO,rho,FxLDA,Cx_choice)
|
||||||
|
call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||||
|
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||||
|
|
||||||
|
Fx(:,:) = FxLDA(:,:) &
|
||||||
|
+ a0*(FxHF(:,:) - FxLDA(:,:)) &
|
||||||
|
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
||||||
|
|
||||||
|
case('PBE')
|
||||||
|
|
||||||
|
allocate(FxGGA(nBas,nBas))
|
||||||
|
|
||||||
|
call unrestricted_gga_exchange_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||||
|
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||||
|
|
||||||
|
Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)
|
||||||
|
|
||||||
|
case default
|
||||||
|
|
||||||
|
call print_warning('!!! Hybrid exchange potential not available !!!')
|
||||||
|
stop
|
||||||
|
|
||||||
|
end select
|
||||||
|
|
||||||
|
end subroutine unrestricted_hybrid_exchange_potential
|
||||||
@ -0,0 +1,34 @@
|
|||||||
|
subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||||
|
|
||||||
|
! Compute the correlation MGGA 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,nspin)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision,intent(out) :: Ec(nsp,nEns)
|
||||||
|
|
||||||
|
! Select correlation functional
|
||||||
|
|
||||||
|
select case (DFA)
|
||||||
|
|
||||||
|
case default
|
||||||
|
|
||||||
|
call print_warning('!!! MGGA correlation functional not available !!!')
|
||||||
|
stop
|
||||||
|
|
||||||
|
end select
|
||||||
|
|
||||||
|
end subroutine unrestricted_mgga_correlation_derivative_discontinuity
|
||||||
36
src/eDFT/unrestricted_mgga_correlation_energy.f90
Normal file
36
src/eDFT/unrestricted_mgga_correlation_energy.f90
Normal file
@ -0,0 +1,36 @@
|
|||||||
|
subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||||
|
|
||||||
|
! Compute unrestricted MGGA correlation energy
|
||||||
|
|
||||||
|
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)
|
||||||
|
double precision,intent(in) :: drho(ncart,nGrid,nspin)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: iG
|
||||||
|
double precision :: ra,rb,ga,gb
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision :: Ec(nsp)
|
||||||
|
|
||||||
|
select case (DFA)
|
||||||
|
|
||||||
|
case default
|
||||||
|
|
||||||
|
call print_warning('!!! MGGA correlation energy not available !!!')
|
||||||
|
stop
|
||||||
|
|
||||||
|
end select
|
||||||
|
|
||||||
|
end subroutine unrestricted_mgga_correlation_energy
|
||||||
Loading…
Reference in New Issue
Block a user