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qp2/src/mo_basis/track_orb.irp.f
2019-01-25 11:39:31 +01:00

63 lines
1.6 KiB
Fortran

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