mirror of
https://github.com/pfloos/quack
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43 lines
1.1 KiB
Plaintext
43 lines
1.1 KiB
Plaintext
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subroutine eNcusp(nEl,nBas,S,T,V,G,X,ENuc,EHF,c,e,P,F)
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! Perform restricted Hartree-Fock calculation
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implicit none
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! Input variables
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integer,intent(in) :: nEl,nBas
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double precision,intent(in) :: ENuc,EHF
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double precision,intent(in) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),G(nBas,nBas,nBas,nBas),X(nBas,nBas)
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double precision,intent(out) :: c(nBas,nBas),e(nBas),P(nBas,nBas),F(nBas,nBas)
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! Local variables
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integer,parameter :: maxSCF = 128
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double precision,parameter :: thresh = 1d-6
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integer :: nO,nSCF,lwork,info
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double precision :: ET,EV,Conv,Gap
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double precision,allocatable :: Hc(:,:),cp(:,:),cO(:,:),Fp(:,:),work(:)
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integer :: mu,nu,lambda,sigma,i
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! Output variables
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! Number of occupied orbitals
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if(mod(nEl,2) /= 0) then
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write(*,*) 'closed-shell system required!'
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stop
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endif
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nO = nEl/2
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! Memory allocation
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allocate(Hc(nBas,nBas),cp(nBas,nBas),cO(nBas,nO),Fp(nBas,nBas))
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lwork = 3*nBas
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allocate(work(lwork))
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! Core Hamiltonian
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Hc = T + V
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end subroutine eNcusp
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