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39 lines
1001 B
Fortran
39 lines
1001 B
Fortran
program sort_by_fock_energies
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BEGIN_DOC
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! Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
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!
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! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
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END_DOC
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implicit none
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:)
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allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
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do i = 1, mo_num
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fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
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print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
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iorder(i) = i
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enddo
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print*,''
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print*,'Sorting by Fock energies'
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print*,''
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call dsort(fock_energies_tmp,iorder,mo_num)
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do i = 1, mo_num
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k = iorder(i)
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print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
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do j = 1, ao_num
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new_mo_coef(j,i) = mo_coef(j,k)
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enddo
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enddo
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mo_coef = new_mo_coef
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touch mo_coef
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call save_mos
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end
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