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@ -23,6 +23,10 @@ END_DOC
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error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
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error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
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)
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)
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Fock_matrix_DIIS = 0.d0
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error_matrix_DIIS = 0.d0
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mo_coef_save = 0.d0
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call write_time(6)
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call write_time(6)
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print*,'Energy of the guess = ',SCF_energy
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print*,'Energy of the guess = ',SCF_energy
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@ -308,6 +312,7 @@ END_DOC
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do k=1,dim_DIIS
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do k=1,dim_DIIS
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if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
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if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
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do i=1,ao_num
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do i=1,ao_num
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! FPE here
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Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
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Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
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X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
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X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
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enddo
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enddo
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