58 lines
1.3 KiB
Fortran
58 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix that will be used for the 1h1p approach
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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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mo_coef_begin_iteration = mo_coef
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end
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subroutine reorder_active_orb
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implicit none
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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_active_orb(:),iorder(:)
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double precision, allocatable :: mo_coef_tmp(:,:)
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allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num))
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allocate(mo_coef_tmp(ao_num_align,mo_Tot_num))
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, mo_tot_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_tot_num)
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index_active_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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print*, 'swapping the active MOs'
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do j = 1, n_act_orb
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i1 = list_act(j)
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i2 = index_active_orb(j)
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print*, i1,i2
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do i=1,ao_num_align
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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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deallocate(accu,index_active_orb, iorder)
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end
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