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21 lines
629 B
Fortran
21 lines
629 B
Fortran
subroutine diagonalize_fock()
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implicit none
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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allocate(R(mo_tot_num,mo_tot_num))
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allocate(mo_coef_new(ao_num_align,mo_tot_num),eigvalues(mo_tot_num))
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mo_coef_new = mo_coef
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call lapack_diag(eigvalues,R,Fock_matrix_mo,mo_tot_num,mo_tot_num)
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
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deallocate(mo_coef_new,R,eigvalues)
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mo_label = "Canonical"
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SOFT_TOUCH mo_coef mo_label
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call clear_mo_map
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end
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