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fix huckel guess
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@ -30,32 +30,44 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
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a = 1.75d0
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Fp = matmul(transpose(X),matmul(Hc,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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Fp(:,:) = Hc(:,:)
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do mu=1,nBas
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Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu)
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do nu=mu+1,nBas
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Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
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Fp(nu,mu) = Fp(mu,nu)
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enddo
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enddo
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Fp = matmul(transpose(X),matmul(Fp,X))
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(Fp(:,:),X(:,:)))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c(:,:) = matmul(X(:,:),cp(:,:))
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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! call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
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! call exchange_matrix_AO_basis(nBas,P,ERI,K)
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! do mu=1,nBas
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! Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu)
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! do nu=mu+1,nBas
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! Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
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! Fp(nu,mu) = Fp(mu,nu)
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! enddo
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! enddo
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! Fp = matmul(transpose(X),matmul(Fp,X))
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! cp(:,:) = Fp(:,:)
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! call diagonalize_matrix(nBas,cp,e)
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! c = matmul(X,cp)
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end subroutine
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