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https://github.com/LCPQ/quantum_package
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Safer dsyevd
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badf770d2b
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@ -77,10 +77,16 @@
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size(F,1), diagonal_Fock_matrix_mo, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, info)
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work, lwork, iwork, liwork, info)
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if (info /= 0) then
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call dsyev( 'V', 'U', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, info)
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if (info /= 0) then
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if (info /= 0) then
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print *, irp_here//' failed : ', info
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print *, irp_here//' failed : ', info
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stop 1
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stop 1
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endif
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endif
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endif
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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@ -88,7 +94,6 @@
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deallocate(work, iwork, F)
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deallocate(work, iwork, F)
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! endif
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END_PROVIDER
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END_PROVIDER
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