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More robust 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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@ -83,7 +85,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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deallocate(work, F, diag)
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deallocate(work, F, F_save, diag)
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END_PROVIDER
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