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individual energies for HF

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This commit is contained in:
Pierre-Francois Loos 2020-04-02 09:53:36 +02:00
parent f39341ab82
commit 5a80b38685
2 changed files with 3 additions and 14 deletions
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2
input/dft
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@ -19,6 +19,6 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.25 0.0
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1 32 0.00001 T 5 1 1

15
src/eDFT/fock_exchange_individual_energy.f90
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@ -13,7 +13,6 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
! Local variables ! Local variables
integer :: mu,nu,la,si
double precision,allocatable :: Fx(:,:) double precision,allocatable :: Fx(:,:)
double precision,external :: trace_matrix double precision,external :: trace_matrix
@ -25,18 +24,8 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
allocate(Fx(nBas,nBas)) allocate(Fx(nBas,nBas))
Fx(:,:) = 0d0 call fock_exchange_potential(nBas,P(:,:),ERI(:,:,:,:),Fx(:,:))
do si=1,nBas Ex = 0.5d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) !&
do la=1,nBas
do nu=1,nBas
do mu=1,nBas
Fx(mu,nu) = Fx(mu,nu) + P(la,si)*ERI(mu,la,si,nu)
enddo
enddo
enddo
enddo
Ex = -0.25d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:)))
end subroutine fock_exchange_individual_energy end subroutine fock_exchange_individual_energy