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