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Hartree-Fock fixed when ao_num /= mo_tot_num
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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@ -26,7 +26,7 @@
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lwork = -1
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liwork = -1
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call dsygvd(1,'v','u',mo_tot_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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if (info /= 0) then
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@ -38,14 +38,14 @@
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deallocate(work,iwork)
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allocate(work(lwork), iwork(liwork) )
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call dsygvd(1,'v','u',mo_tot_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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if (info /= 0) then
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print *, irp_here//' failed'
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stop 1
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endif
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do j=1,ao_num
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do j=1,mo_tot_num
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do i=1,ao_num
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eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
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enddo
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