2014-04-26 01:18:26 +02:00
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_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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! Diagonal Fock matrix in the MO basis
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END_DOC
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double precision, allocatable :: R(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R
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allocate(R(mo_tot_num_align,mo_tot_num))
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call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),&
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mo_tot_num)
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),&
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R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1))
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deallocate(R)
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END_PROVIDER
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