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https://github.com/LCPQ/quantum_package
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Added 6-31g_star basis set
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1154
data/basis/6-31g_star
Normal file
1154
data/basis/6-31g_star
Normal file
File diff suppressed because it is too large
Load Diff
@ -148,7 +148,7 @@ let run ?o b c m xyz_file =
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let alt_channel = basis_channel x.Atom.element in
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let alt_channel = basis_channel x.Atom.element in
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Basis.read_element alt_channel i x.Atom.element
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Basis.read_element alt_channel i x.Atom.element
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end
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end
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| _ -> assert false
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| x -> raise x
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)
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)
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|> List.concat
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|> List.concat
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in
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in
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@ -26,23 +26,33 @@
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lwork = -1
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lwork = -1
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liwork = -1
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liwork = -1
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, 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'
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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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lwork = int(work(1))
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lwork = int(work(1))
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liwork = iwork(1)
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liwork = iwork(1)
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deallocate(work,iwork)
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deallocate(work,iwork)
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allocate(work(lwork), iwork(liwork) )
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allocate(work(lwork), iwork(liwork) )
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! deallocate(work)
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! allocate(work(lwork))
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, 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'
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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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do j=1,mo_tot_num
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do j=1,mo_tot_num
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