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More stable SCF
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@ -7,11 +7,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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integer :: i,j
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integer :: liwork, lwork, n, info
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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double precision, allocatable :: work(:), F(:,:), F_save(:,:)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num) )
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allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
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allocate (diag(mo_num) )
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do j=1,mo_num
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@ -51,6 +51,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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lwork = -1
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liwork = -1
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F_save = F
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call dsyevd( 'V', 'U', mo_num, F, &
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size(F,1), diag, work, lwork, iwork, liwork, info)
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@ -71,6 +72,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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if (info /= 0) then
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F = F_save
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call dsyev( 'V', 'L', mo_num, F, &
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size(F,1), diag, work, lwork, info)
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@ -299,6 +299,7 @@ END_DOC
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Fock_matrix_AO_(i,j) = 0.d0
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enddo
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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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do i=1,ao_num
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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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