mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
63 lines
1.6 KiB
Fortran
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
|