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63 lines
1.6 KiB
Fortran
63 lines
1.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
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!
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! Useful to track some orbitals
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END_DOC
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END_PROVIDER
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subroutine initialize_mo_coef_begin_iteration
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implicit none
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BEGIN_DOC
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!
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! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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END_DOC
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mo_coef_begin_iteration = mo_coef
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end
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subroutine reorder_core_orb
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implicit none
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BEGIN_DOC
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! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
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END_DOC
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integer :: i,j,iorb
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integer :: k,l
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double precision, allocatable :: accu(:)
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integer, allocatable :: index_core_orb(:),iorder(:)
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double precision, allocatable :: mo_coef_tmp(:,:)
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allocate(accu(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
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allocate(mo_coef_tmp(ao_num,mo_num))
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, mo_num
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accu(j) = 0.d0
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iorder(j) = j
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do k = 1, ao_num
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do l = 1, ao_num
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accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l)
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enddo
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enddo
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accu(j) = -dabs(accu(j))
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enddo
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call dsort(accu,iorder,mo_num)
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index_core_orb(i) = iorder(1)
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enddo
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double precision :: x
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integer :: i1,i2
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do j = 1, n_core_orb
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i1 = list_core(j)
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i2 = index_core_orb(j)
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do i=1,ao_num
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x = mo_coef(i,i1)
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mo_coef(i,i1) = mo_coef(i,i2)
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mo_coef(i,i2) = x
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enddo
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enddo
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!call loc_cele_routine
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deallocate(accu,index_core_orb, iorder)
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end
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