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https://github.com/pfloos/quack
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HF individual energy working
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@ -6,14 +6,14 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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1 S51
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4 HF
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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1 VWN5
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4 HF
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# quadrature grid SG-n
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0
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# Number of states in ensemble (nEns)
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@ -28,10 +28,10 @@
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1.00 0.00 0.00
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0.00 0.00 1.00
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# N-centered?
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F
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# Parameters for CC weight-dependent exchange functional
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@ -1,9 +1,9 @@
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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F F T F
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F F F F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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@ -11,11 +11,11 @@
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# RPA* RPAx* ppRPA
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F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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F T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.00367493 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 0.740848
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H 0. -0.740848 0.740848
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@ -62,7 +62,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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case(4)
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call print_warning('!!! Individual energies NYI for hybrids !!!')
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call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
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end select
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@ -29,13 +29,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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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 :: ExMGGA
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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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@ -53,32 +46,25 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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case(1)
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call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
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rhow,rho,Cx_choice,doNcentered,kappa,ExLDA)
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Ex = ExLDA
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rhow,rho,Cx_choice,doNcentered,kappa,Ex)
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! GGA functionals
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case(2)
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call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
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Ex = ExGGA
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call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
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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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call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
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! Hybrid functionals
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case(4)
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! call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
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call print_warning('!!! Individual energies NYI for Hybrids !!!')
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call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
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end select
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@ -1,6 +1,6 @@
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subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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! Compute the Fock exchange potential
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! Compute the HF individual energy in the unrestricted formalism
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implicit none
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@ -24,8 +24,9 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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allocate(Fx(nBas,nBas))
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call unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
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Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
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call unrestricted_fock_exchange_potential(nBas,Pw,ERI,Fx)
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Ex = trace_matrix(nBas,matmul(P ,Fx)) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw,Fx))
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end subroutine unrestricted_fock_exchange_individual_energy
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@ -0,0 +1,39 @@
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subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
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! Compute the hybrid correlation 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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integer,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 :: Ec(nsp)
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! Select correlation functional
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select case (DFA)
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case (1)
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Ec(:) = 0d0
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case default
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call print_warning('!!! Hybrid correlation individual energy not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_individual_energy
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src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90
Normal file
44
src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90
Normal file
@ -0,0 +1,44 @@
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subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
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! Compute the hybrid 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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integer,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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integer,intent(in) :: nBas
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Pw(nBas,nBas)
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double precision,intent(in) :: P(nBas,nBas)
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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 (1)
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call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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case default
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call print_warning('!!! Hybrid exchange individual energy not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_exchange_individual_energy
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